Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-18921.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= 18923. 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 23-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=tetrahydrofur an) ---------------------------------------------------------------------- 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=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=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=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.01974 SCF Done: E(RB3LYP) = -1795.82232416 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89851 -24.71302 -24.70850 -19.13526 -14.42284 Alpha occ. eigenvalues -- -14.36223 -14.32921 -14.32710 -14.32626 -10.28599 Alpha occ. eigenvalues -- -10.28208 -10.27391 -10.25786 -10.25620 -10.23959 Alpha occ. eigenvalues -- -10.23942 -10.23096 -10.22864 -10.22769 -10.21941 Alpha occ. eigenvalues -- -10.21562 -10.21268 -10.20911 -10.20661 -10.20566 Alpha occ. eigenvalues -- -10.20354 -10.20171 -10.19921 -10.19668 -10.19485 Alpha occ. eigenvalues -- -10.16947 -7.98467 -5.94725 -5.94364 -5.94105 Alpha occ. eigenvalues -- -1.24980 -1.24835 -1.10567 -1.05074 -0.98738 Alpha occ. eigenvalues -- -0.92958 -0.92947 -0.89411 -0.89036 -0.86741 Alpha occ. eigenvalues -- -0.83619 -0.81740 -0.81077 -0.78563 -0.77923 Alpha occ. eigenvalues -- -0.77609 -0.75847 -0.74023 -0.68585 -0.66969 Alpha occ. eigenvalues -- -0.65391 -0.65123 -0.65118 -0.63946 -0.62158 Alpha occ. eigenvalues -- -0.61552 -0.60119 -0.58359 -0.57244 -0.56048 Alpha occ. eigenvalues -- -0.55483 -0.54860 -0.53697 -0.52888 -0.51364 Alpha occ. eigenvalues -- -0.51106 -0.50038 -0.49274 -0.48885 -0.48554 Alpha occ. eigenvalues -- -0.47831 -0.47123 -0.46554 -0.46155 -0.45445 Alpha occ. eigenvalues -- -0.45226 -0.44886 -0.44630 -0.44285 -0.43816 Alpha occ. eigenvalues -- -0.42667 -0.41660 -0.41421 -0.40865 -0.40190 Alpha occ. eigenvalues -- -0.39355 -0.38900 -0.38478 -0.38232 -0.37916 Alpha occ. eigenvalues -- -0.37764 -0.37468 -0.37182 -0.36581 -0.36161 Alpha occ. eigenvalues -- -0.35108 -0.34164 -0.31892 -0.30930 -0.30784 Alpha occ. eigenvalues -- -0.30589 -0.29645 -0.29019 -0.28676 -0.28266 Alpha occ. eigenvalues -- -0.27939 -0.26723 -0.24149 Alpha virt. eigenvalues -- -0.07957 -0.04835 -0.03827 -0.03274 -0.02666 Alpha virt. eigenvalues -- -0.02501 -0.01258 -0.01050 -0.00087 0.00218 Alpha virt. eigenvalues -- 0.00658 0.00729 0.01221 0.01386 0.01396 Alpha virt. eigenvalues -- 0.01676 0.02163 0.02374 0.02478 0.02566 Alpha virt. eigenvalues -- 0.03156 0.03271 0.03916 0.04370 0.04496 Alpha virt. eigenvalues -- 0.04747 0.04957 0.05054 0.05312 0.05964 Alpha virt. eigenvalues -- 0.06326 0.06658 0.06705 0.07335 0.07445 Alpha virt. eigenvalues -- 0.07646 0.07785 0.08090 0.08550 0.08813 Alpha virt. eigenvalues -- 0.09090 0.09238 0.09441 0.09793 0.10350 Alpha virt. eigenvalues -- 0.10453 0.10468 0.10764 0.11090 0.11242 Alpha virt. eigenvalues -- 0.11406 0.11700 0.11779 0.11947 0.12160 Alpha virt. eigenvalues -- 0.12436 0.12496 0.12582 0.12697 0.12847 Alpha virt. eigenvalues -- 0.12929 0.13180 0.13295 0.13532 0.13809 Alpha virt. eigenvalues -- 0.13831 0.14041 0.14332 0.14394 0.14594 Alpha virt. eigenvalues -- 0.14894 0.15131 0.15324 0.15596 0.15858 Alpha virt. eigenvalues -- 0.16039 0.16178 0.16368 0.16598 0.16719 Alpha virt. eigenvalues -- 0.16849 0.17195 0.17405 0.17595 0.17674 Alpha virt. eigenvalues -- 0.17911 0.18140 0.18355 0.18643 0.18999 Alpha virt. eigenvalues -- 0.19150 0.19304 0.19497 0.19738 0.19775 Alpha virt. eigenvalues -- 0.20421 0.20541 0.20803 0.20969 0.21327 Alpha virt. eigenvalues -- 0.21514 0.21550 0.22237 0.22451 0.22597 Alpha virt. eigenvalues -- 0.22824 0.22859 0.23159 0.23331 0.23682 Alpha virt. eigenvalues -- 0.23944 0.24096 0.24124 0.24422 0.24554 Alpha virt. eigenvalues -- 0.24773 0.25208 0.25549 0.25720 0.25781 Alpha virt. eigenvalues -- 0.26026 0.26298 0.26396 0.26423 0.26741 Alpha virt. eigenvalues -- 0.27090 0.27206 0.27568 0.27718 0.28022 Alpha virt. eigenvalues -- 0.28053 0.28182 0.28427 0.28794 0.29062 Alpha virt. eigenvalues -- 0.29245 0.29619 0.29675 0.29919 0.30406 Alpha virt. eigenvalues -- 0.30627 0.30903 0.31050 0.31222 0.31336 Alpha virt. eigenvalues -- 0.31798 0.32206 0.32596 0.32749 0.33120 Alpha virt. eigenvalues -- 0.33240 0.33531 0.33757 0.34308 0.34484 Alpha virt. eigenvalues -- 0.34721 0.34940 0.35268 0.35885 0.35899 Alpha virt. eigenvalues -- 0.36245 0.36582 0.36685 0.36855 0.37655 Alpha virt. eigenvalues -- 0.38192 0.38234 0.38659 0.39014 0.39371 Alpha virt. eigenvalues -- 0.39988 0.40185 0.40539 0.40937 0.41240 Alpha virt. eigenvalues -- 0.41579 0.41716 0.41899 0.42616 0.43211 Alpha virt. eigenvalues -- 0.43537 0.43970 0.44041 0.44278 0.44942 Alpha virt. eigenvalues -- 0.45053 0.45749 0.46760 0.46805 0.47371 Alpha virt. eigenvalues -- 0.47577 0.48088 0.48345 0.49431 0.49991 Alpha virt. eigenvalues -- 0.50651 0.50943 0.51451 0.52739 0.53895 Alpha virt. eigenvalues -- 0.54166 0.54336 0.55287 0.55749 0.55964 Alpha virt. eigenvalues -- 0.56709 0.57031 0.57526 0.58150 0.58404 Alpha virt. eigenvalues -- 0.58676 0.59075 0.59568 0.59920 0.60129 Alpha virt. eigenvalues -- 0.60413 0.60822 0.61753 0.62074 0.62592 Alpha virt. eigenvalues -- 0.63051 0.63321 0.63596 0.63897 0.64194 Alpha virt. eigenvalues -- 0.64421 0.64741 0.65501 0.65686 0.65876 Alpha virt. eigenvalues -- 0.66614 0.67199 0.67850 0.68272 0.68870 Alpha virt. eigenvalues -- 0.69134 0.69324 0.69884 0.70332 0.70429 Alpha virt. eigenvalues -- 0.70853 0.71414 0.71964 0.72377 0.72601 Alpha virt. eigenvalues -- 0.72909 0.73290 0.74054 0.74348 0.75002 Alpha virt. eigenvalues -- 0.75683 0.75963 0.76528 0.76792 0.76967 Alpha virt. eigenvalues -- 0.77297 0.77522 0.78167 0.78559 0.78802 Alpha virt. eigenvalues -- 0.79582 0.80173 0.80503 0.80749 0.81550 Alpha virt. eigenvalues -- 0.82309 0.82391 0.83068 0.83554 0.84463 Alpha virt. eigenvalues -- 0.84622 0.86191 0.86385 0.87286 0.87649 Alpha virt. eigenvalues -- 0.87865 0.88370 0.88640 0.89183 0.89606 Alpha virt. eigenvalues -- 0.89782 0.90059 0.90197 0.90807 0.91351 Alpha virt. eigenvalues -- 0.92052 0.92156 0.92683 0.93263 0.93870 Alpha virt. eigenvalues -- 0.94198 0.94649 0.94979 0.95452 0.95611 Alpha virt. eigenvalues -- 0.96549 0.96973 0.97579 0.97848 0.97904 Alpha virt. eigenvalues -- 0.98750 0.99233 0.99481 1.00547 1.01116 Alpha virt. eigenvalues -- 1.01471 1.01588 1.02500 1.03186 1.03449 Alpha virt. eigenvalues -- 1.03970 1.04817 1.05347 1.05918 1.05988 Alpha virt. eigenvalues -- 1.06312 1.06708 1.07059 1.08097 1.08801 Alpha virt. eigenvalues -- 1.09267 1.10408 1.10661 1.11758 1.12747 Alpha virt. eigenvalues -- 1.13212 1.14034 1.14676 1.15918 1.16366 Alpha virt. eigenvalues -- 1.17642 1.17996 1.18449 1.19374 1.20815 Alpha virt. eigenvalues -- 1.21610 1.23603 1.23983 1.25374 1.27317 Alpha virt. eigenvalues -- 1.27459 1.28188 1.29478 1.29571 1.30366 Alpha virt. eigenvalues -- 1.30678 1.31811 1.32543 1.33626 1.34788 Alpha virt. eigenvalues -- 1.35295 1.36687 1.37595 1.37873 1.39163 Alpha virt. eigenvalues -- 1.39824 1.41651 1.43120 1.44039 1.44180 Alpha virt. eigenvalues -- 1.44966 1.45753 1.46746 1.47601 1.48683 Alpha virt. eigenvalues -- 1.49346 1.49709 1.50311 1.50519 1.50923 Alpha virt. eigenvalues -- 1.51532 1.51978 1.52107 1.52517 1.53063 Alpha virt. eigenvalues -- 1.54068 1.54956 1.55169 1.55467 1.55977 Alpha virt. eigenvalues -- 1.56747 1.57485 1.58216 1.59256 1.59664 Alpha virt. eigenvalues -- 1.60072 1.60647 1.61038 1.61523 1.61822 Alpha virt. eigenvalues -- 1.62767 1.63583 1.64868 1.65375 1.66727 Alpha virt. eigenvalues -- 1.67167 1.67894 1.68033 1.68329 1.68787 Alpha virt. eigenvalues -- 1.69544 1.69851 1.70983 1.71929 1.72384 Alpha virt. eigenvalues -- 1.73201 1.73867 1.74152 1.74627 1.75164 Alpha virt. eigenvalues -- 1.75570 1.76088 1.76293 1.77620 1.78411 Alpha virt. eigenvalues -- 1.78823 1.79433 1.80109 1.81410 1.82197 Alpha virt. eigenvalues -- 1.83004 1.83669 1.84723 1.86100 1.87840 Alpha virt. eigenvalues -- 1.88203 1.89096 1.89200 1.90323 1.90675 Alpha virt. eigenvalues -- 1.91370 1.92216 1.92994 1.93478 1.94159 Alpha virt. eigenvalues -- 1.95083 1.95476 1.95833 1.96141 1.97048 Alpha virt. eigenvalues -- 1.97277 1.98118 1.98700 1.99250 1.99421 Alpha virt. eigenvalues -- 2.00061 2.01213 2.01588 2.03055 2.04914 Alpha virt. eigenvalues -- 2.05141 2.06227 2.07023 2.07826 2.08177 Alpha virt. eigenvalues -- 2.09014 2.09249 2.09738 2.10409 2.11533 Alpha virt. eigenvalues -- 2.12067 2.12609 2.13844 2.14263 2.15478 Alpha virt. eigenvalues -- 2.16456 2.17205 2.19528 2.20915 2.21184 Alpha virt. eigenvalues -- 2.22552 2.23906 2.24973 2.27209 2.28047 Alpha virt. eigenvalues -- 2.28766 2.30978 2.31681 2.32196 2.33678 Alpha virt. eigenvalues -- 2.34337 2.35235 2.35355 2.36327 2.38213 Alpha virt. eigenvalues -- 2.39847 2.41236 2.43447 2.43506 2.44641 Alpha virt. eigenvalues -- 2.44924 2.45808 2.46224 2.46952 2.47368 Alpha virt. eigenvalues -- 2.49421 2.51787 2.52880 2.54953 2.55819 Alpha virt. eigenvalues -- 2.58234 2.59366 2.60041 2.60300 2.61044 Alpha virt. eigenvalues -- 2.62222 2.62708 2.63116 2.63610 2.64110 Alpha virt. eigenvalues -- 2.65664 2.66276 2.67018 2.68653 2.69289 Alpha virt. eigenvalues -- 2.69993 2.71064 2.71166 2.71450 2.72313 Alpha virt. eigenvalues -- 2.72713 2.73770 2.74348 2.75253 2.75889 Alpha virt. eigenvalues -- 2.76414 2.76805 2.77843 2.79048 2.79265 Alpha virt. eigenvalues -- 2.79903 2.80566 2.81091 2.81876 2.82373 Alpha virt. eigenvalues -- 2.82711 2.84325 2.84672 2.85150 2.86231 Alpha virt. eigenvalues -- 2.86476 2.87252 2.88823 2.89706 2.90570 Alpha virt. eigenvalues -- 2.91263 2.91550 2.92580 2.93493 2.95364 Alpha virt. eigenvalues -- 2.95636 2.96177 2.97722 2.98050 2.98390 Alpha virt. eigenvalues -- 2.98936 3.01468 3.02801 3.03814 3.05570 Alpha virt. eigenvalues -- 3.06357 3.07811 3.08318 3.09095 3.10308 Alpha virt. eigenvalues -- 3.11599 3.13051 3.14160 3.14373 3.15002 Alpha virt. eigenvalues -- 3.17122 3.18862 3.19771 3.20325 3.20635 Alpha virt. eigenvalues -- 3.22646 3.25540 3.26143 3.27606 3.29772 Alpha virt. eigenvalues -- 3.33312 3.35462 3.37361 3.39232 3.43004 Alpha virt. eigenvalues -- 3.43362 3.47367 3.50107 3.52090 3.53750 Alpha virt. eigenvalues -- 3.54819 3.56165 3.57466 3.57911 3.61291 Alpha virt. eigenvalues -- 3.63494 3.67370 3.68801 3.71037 3.74374 Alpha virt. eigenvalues -- 3.77180 3.78025 3.78898 3.81674 3.82169 Alpha virt. eigenvalues -- 3.83164 3.84385 3.84876 3.89135 3.90959 Alpha virt. eigenvalues -- 3.92016 3.92648 3.93865 3.95062 3.97099 Alpha virt. eigenvalues -- 3.97431 3.99031 4.00559 4.01520 4.03349 Alpha virt. eigenvalues -- 4.05120 4.06281 4.07864 4.10294 4.11404 Alpha virt. eigenvalues -- 4.12608 4.15493 4.16501 4.19226 4.20560 Alpha virt. eigenvalues -- 4.24244 4.27960 4.33465 4.46856 4.47809 Alpha virt. eigenvalues -- 4.58929 4.61050 4.66467 4.80533 4.81563 Alpha virt. eigenvalues -- 4.82658 4.86037 4.87518 5.07949 5.09619 Alpha virt. eigenvalues -- 5.24079 5.42585 5.50104 5.72193 6.32068 Alpha virt. eigenvalues -- 6.39245 6.43051 6.51857 6.71016 6.79932 Alpha virt. eigenvalues -- 8.06475 17.31403 17.51515 17.54588 23.55623 Alpha virt. eigenvalues -- 23.58755 23.75805 23.77359 23.85818 23.87017 Alpha virt. eigenvalues -- 23.88979 23.90002 23.92513 23.93192 23.94098 Alpha virt. eigenvalues -- 23.94241 23.97425 24.00823 24.01179 24.05956 Alpha virt. eigenvalues -- 24.08489 24.08576 24.09618 24.16288 24.16882 Alpha virt. eigenvalues -- 24.45091 35.48085 35.52729 35.66332 35.67984 Alpha virt. eigenvalues -- 35.88435 50.00746 66.78723 66.82780 189.25392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.849002 -0.006263 0.000017 0.003479 -0.061222 0.475804 2 F -0.006263 8.990936 -0.000825 0.000190 0.012491 -0.000266 3 F 0.000017 -0.000825 9.162679 -0.000001 -0.000014 0.000000 4 O 0.003479 0.000190 -0.000001 7.863263 0.033120 0.011780 5 N -0.061222 0.012491 -0.000014 0.033120 7.906341 -0.019087 6 N 0.475804 -0.000266 0.000000 0.011780 -0.019087 7.084557 7 N -0.013475 -0.004033 -0.000067 0.069297 0.209998 -0.002903 8 N 0.000012 0.000158 0.000034 -0.000476 0.039406 -0.000499 9 N 0.000024 -0.000000 0.000000 -0.000000 -0.000000 -0.000007 10 C -0.584079 -0.075979 0.002450 0.627720 -0.737426 -0.216625 11 C 0.284201 -0.054909 0.001451 -0.084437 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-0.008868 0.002791 28 C 0.637470 0.001989 0.001909 -0.000050 0.001513 -0.000231 29 C -0.337144 -0.010409 -0.011854 -0.000677 -0.016492 0.001372 30 C -11.630444 -0.002005 0.000468 0.000413 -0.000183 -0.000162 31 C 23.265394 -0.000312 -0.000331 0.000102 -0.000696 -0.000046 32 H -0.000312 0.754450 -0.012135 -0.014100 0.009699 -0.034698 33 H -0.000331 -0.012135 0.643761 -0.054489 -0.000684 0.004775 34 H 0.000102 -0.014100 -0.054489 0.581462 -0.000289 -0.000821 35 H -0.000696 0.009699 -0.000684 -0.000289 0.489379 -0.033767 36 H -0.000046 -0.034698 0.004775 -0.000821 -0.033767 0.594526 37 H 0.000302 -0.010498 -0.001988 0.000514 -0.027614 -0.041623 38 H 0.000122 -0.009868 -0.002339 0.006605 0.003477 -0.002780 39 H 0.000001 -0.000577 0.003264 -0.003498 -0.004978 0.001771 40 H 0.000000 -0.002788 -0.000005 -0.000732 -0.000078 -0.000857 41 H 0.000000 0.002005 -0.000457 0.001047 0.000567 -0.003656 42 H -0.000003 0.002266 -0.001765 -0.020286 0.000043 -0.000395 43 H 0.000066 0.000001 -0.003789 0.003826 -0.000283 0.000116 44 H 0.000001 -0.000156 -0.000321 0.000399 -0.000016 0.000045 45 H 0.043194 0.000301 -0.000643 -0.000504 0.000186 -0.000054 46 H 0.067116 -0.001359 -0.008162 -0.000035 -0.006065 -0.000728 47 H -0.118565 0.000011 0.000010 0.000017 -0.000041 0.000003 48 H -0.128380 0.000085 0.000135 -0.000017 0.000561 0.000061 37 38 39 40 41 42 1 S 0.017006 -0.002720 -0.000486 0.001158 -0.000151 0.004611 2 F -0.000911 -0.000526 0.000888 -0.014481 0.000554 0.000659 3 F -0.000001 -0.000095 0.001039 -0.017860 -0.023343 -0.000099 4 O -0.001661 0.190109 0.017140 -0.000113 0.000117 0.000093 5 N -0.001466 -0.035637 0.003773 -0.001323 -0.002987 -0.117558 6 N -0.004892 -0.012820 0.002796 -0.000137 -0.000077 0.000267 7 N -0.002674 0.015954 -0.017503 -0.001873 -0.000623 0.000077 8 N 0.000018 0.005413 -0.000762 0.000287 0.000212 -0.058724 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.172640 0.166326 -0.064516 0.022971 0.049262 -0.020786 11 C 0.020278 -0.097872 0.056154 0.001123 0.008952 0.006603 12 C 0.022521 -0.147409 0.001999 0.007522 0.025995 0.054702 13 C -0.033800 0.129535 -0.088324 0.057691 -0.004265 -0.027265 14 C 0.426160 0.025813 0.002822 0.005757 -0.000180 -0.000791 15 C 0.116655 0.036245 0.023580 -0.008446 0.005498 -0.000654 16 C -0.002446 0.012828 0.063857 -0.291120 -0.025010 0.017376 17 C -0.025042 0.025913 0.348443 0.046906 -0.006331 -0.005716 18 C -0.015438 -0.052369 0.005649 -0.000745 -0.000274 0.004667 19 C 0.017277 -0.025866 0.101519 0.775724 -0.073357 0.009418 20 C 0.002040 0.020778 -0.169208 -0.042257 0.567229 0.000210 21 C 0.000639 -0.002125 0.008526 -0.001426 -0.000118 0.444902 22 C -0.012989 0.010486 -0.000961 -0.000330 0.000075 -0.001603 23 C -0.006628 0.014873 0.020152 -0.290673 -0.232202 0.005017 24 C -0.004995 -0.008312 -0.000728 -0.000019 -0.000002 -0.000128 25 C -0.000164 -0.010248 0.001870 -0.000025 -0.002125 0.027096 26 C -0.002570 -0.002061 0.000073 -0.000021 -0.000007 0.000125 27 C 0.012670 0.001124 0.000853 0.000048 0.000013 -0.000078 28 C -0.000742 -0.000231 -0.000030 -0.000001 -0.000001 -0.000006 29 C 0.005179 0.000574 0.000862 0.000009 -0.000000 -0.000040 30 C 0.001250 0.001151 -0.000009 0.000000 0.000002 -0.000022 31 C 0.000302 0.000122 0.000001 0.000000 0.000000 -0.000003 32 H -0.010498 -0.009868 -0.000577 -0.002788 0.002005 0.002266 33 H -0.001988 -0.002339 0.003264 -0.000005 -0.000457 -0.001765 34 H 0.000514 0.006605 -0.003498 -0.000732 0.001047 -0.020286 35 H -0.027614 0.003477 -0.004978 -0.000078 0.000567 0.000043 36 H -0.041623 -0.002780 0.001771 -0.000857 -0.003656 -0.000395 37 H 0.553984 -0.001372 0.001740 0.000238 0.000183 -0.000035 38 H -0.001372 0.432005 -0.009821 -0.000037 0.000624 0.000422 39 H 0.001740 -0.009821 0.490588 0.002302 -0.019105 0.000762 40 H 0.000238 -0.000037 0.002302 0.491032 -0.001939 -0.000291 41 H 0.000183 0.000624 -0.019105 -0.001939 0.490668 -0.000282 42 H -0.000035 0.000422 0.000762 -0.000291 -0.000282 0.477957 43 H -0.001022 0.000107 -0.000025 -0.000011 0.000001 -0.000036 44 H 0.000014 -0.001098 0.000089 0.000006 -0.000093 0.000349 45 H 0.000310 0.000023 0.000012 0.000001 -0.000000 0.000009 46 H 0.002213 -0.005002 0.000659 0.000002 -0.000027 0.000040 47 H -0.000030 -0.000017 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000123 0.000156 -0.000013 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.144895 -0.000035 0.046816 0.013341 -0.002879 -0.000693 2 F -0.000057 0.000028 0.000001 -0.000030 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000297 -0.000898 0.000022 0.002305 -0.000002 -0.000145 5 N -0.000839 -0.001310 -0.000116 -0.001541 0.000004 -0.000059 6 N -0.010789 0.000102 0.002460 0.037468 -0.000140 -0.001475 7 N 0.000003 -0.065252 0.000062 -0.002364 -0.000003 0.000048 8 N 0.000012 -0.068599 -0.000004 -0.000051 0.000000 0.000000 9 N 0.000016 -0.000000 -0.000575 -0.001112 0.001612 0.002685 10 C 0.009958 0.018527 0.002060 0.012367 0.000099 0.000661 11 C -0.017976 0.001993 -0.000045 -0.008087 0.000112 0.000829 12 C -0.002241 -0.010545 -0.000873 0.005317 0.000007 -0.000728 13 C 0.005508 0.001495 -0.000219 -0.005027 0.000022 0.000127 14 C 0.002532 0.000458 -0.000263 -0.000168 -0.000001 0.000806 15 C 0.170702 -0.000163 -0.053751 -0.000597 0.004130 -0.003403 16 C 0.000417 -0.002402 0.000066 -0.006506 -0.000002 0.000084 17 C -0.001756 -0.004825 0.000132 0.005344 -0.000005 -0.000227 18 C -0.185424 0.000291 0.017865 -0.055948 -0.007674 0.003508 19 C -0.000560 0.000145 0.000022 0.000301 0.000000 -0.000002 20 C -0.000157 -0.002584 -0.000004 0.001243 -0.000000 -0.000047 21 C -0.000642 0.027930 0.000040 0.000272 -0.000002 -0.000015 22 C 0.568529 -0.000036 -0.077737 0.014732 0.020709 0.000317 23 C 0.000068 -0.000332 -0.000002 -0.000209 -0.000000 0.000001 24 C -0.040051 0.000141 -0.026998 -0.231881 0.041928 0.094476 25 C -0.000010 0.437754 0.000010 0.000041 0.000001 0.000012 26 C -0.003466 0.000009 0.393132 -0.031496 -0.013972 0.026490 27 C -0.062283 -0.000077 0.003935 0.427487 0.017133 0.019231 28 C -0.016289 0.000006 0.088610 -0.051259 0.255760 0.069377 29 C -0.012248 -0.000094 -0.035645 0.242481 0.069712 0.201615 30 C -0.004925 -0.000006 -0.028524 -0.059395 0.023528 -0.000884 31 C 0.000066 0.000001 0.043194 0.067116 -0.118565 -0.128380 32 H 0.000001 -0.000156 0.000301 -0.001359 0.000011 0.000085 33 H -0.003789 -0.000321 -0.000643 -0.008162 0.000010 0.000135 34 H 0.003826 0.000399 -0.000504 -0.000035 0.000017 -0.000017 35 H -0.000283 -0.000016 0.000186 -0.006065 -0.000041 0.000561 36 H 0.000116 0.000045 -0.000054 -0.000728 0.000003 0.000061 37 H -0.001022 0.000014 0.000310 0.002213 -0.000030 -0.000123 38 H 0.000107 -0.001098 0.000023 -0.005002 -0.000017 0.000156 39 H -0.000025 0.000089 0.000012 0.000659 -0.000000 -0.000013 40 H -0.000011 0.000006 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 0.000349 0.000009 0.000040 -0.000000 0.000000 43 H 0.427830 -0.000001 -0.020336 0.001515 0.004455 -0.000251 44 H -0.000001 0.467512 0.000000 0.000004 0.000000 0.000002 45 H -0.020336 0.000000 0.572437 -0.007273 -0.032672 0.003798 46 H 0.001515 0.000004 -0.007273 0.545758 0.004098 -0.034132 47 H 0.004455 0.000000 -0.032672 0.004098 0.502144 -0.004435 48 H -0.000251 0.000002 0.003798 -0.034132 -0.004435 0.506824 Mulliken charges: 1 1 S -0.124059 2 F -0.120501 3 F -0.175482 4 O -0.179966 5 N 0.189628 6 N 0.325683 7 N -0.160511 8 N -0.200325 9 N -0.240081 10 C 1.022701 11 C 0.033110 12 C -1.169857 13 C 0.791800 14 C -0.907107 15 C 0.303183 16 C -1.338179 17 C 0.056580 18 C -0.183923 19 C 0.316395 20 C -0.154485 21 C -0.018290 22 C -0.138890 23 C -0.823751 24 C 1.112870 25 C -0.093095 26 C -0.495643 27 C -0.242339 28 C -0.712340 29 C -0.759659 30 C 2.043006 31 C -1.817274 32 H 0.253819 33 H 0.326822 34 H 0.255422 35 H 0.192051 36 H 0.146175 37 H 0.172178 38 H 0.329959 39 H 0.217364 40 H 0.264810 41 H 0.243607 42 H 0.198891 43 H 0.334995 44 H 0.201541 45 H 0.110734 46 H 0.134349 47 H 0.234945 48 H 0.243139 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.124059 2 F -0.120501 3 F -0.175482 4 O 0.149992 5 N 0.189628 6 N 0.325683 7 N -0.160511 8 N -0.200325 9 N -0.240081 10 C 1.022701 11 C 0.286929 12 C -0.587613 13 C 0.791800 14 C -0.396704 15 C 0.303183 16 C -1.338179 17 C 0.273944 18 C -0.183923 19 C 0.581205 20 C 0.089122 21 C 0.180601 22 C 0.196105 23 C -0.823751 24 C 1.112870 25 C 0.108446 26 C -0.384909 27 C -0.107991 28 C -0.477395 29 C -0.516520 30 C 2.043006 31 C -1.817274 Electronic spatial extent (au): = 17593.6720 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1149 Y= -3.6708 Z= 5.3158 Tot= 8.2398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -266.4427 YY= -196.6369 ZZ= -171.8171 XY= -6.2687 XZ= 26.9372 YZ= -6.6071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8105 YY= 14.9953 ZZ= 39.8151 XY= -6.2687 XZ= 26.9372 YZ= -6.6071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -623.1208 YYY= -0.6755 ZZZ= -39.3578 XYY= 19.1648 XXY= -148.4650 XXZ= 234.3763 XZZ= -25.6565 YZZ= 13.4628 YYZ= -39.3921 XYZ= 25.8376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27449.0540 YYYY= -3245.8465 ZZZZ= -1983.4179 XXXY= -920.0204 XXXZ= 1662.1388 YYYX= 363.1439 YYYZ= 4.9135 ZZZX= 44.6849 ZZZY= 138.2841 XXYY= -4117.7088 XXZZ= -3530.3134 YYZZ= -859.9389 XXYZ= 66.5564 YYXZ= 70.2776 ZZXY= -55.8100 N-N= 3.077250242013D+03 E-N=-1.036238026762D+04 KE= 1.789720651534D+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 0.001144282 0.000583129 -0.001322969 2 9 -0.000340764 -0.000243090 -0.001018853 3 9 -0.003236023 -0.000529606 -0.000762923 4 8 0.001362852 0.001460584 -0.001847088 5 7 -0.001968531 0.001280550 0.001162898 6 7 0.000775916 0.000411488 -0.001682427 7 7 -0.000944561 0.001478317 0.000426735 8 7 -0.000161613 0.001163493 -0.001069168 9 7 0.001502663 0.000508303 -0.000676577 10 6 -0.001359067 -0.001015205 0.002259460 11 6 -0.000369918 -0.000057477 0.000449058 12 6 0.000162023 -0.001114997 0.000660591 13 6 0.000149383 0.000073007 -0.000530553 14 6 -0.000275014 -0.000107585 0.000363729 15 6 -0.001644276 -0.000826378 0.002234942 16 6 0.000187776 -0.000177499 0.001143595 17 6 0.000544956 0.000016961 0.000331524 18 6 0.000377719 -0.000039515 0.000666798 19 6 -0.000663399 -0.000123943 -0.000071231 20 6 -0.001090136 -0.000026015 -0.000669966 21 6 0.001635917 -0.004426726 0.002272830 22 6 -0.000168685 -0.000226644 0.000048477 23 6 0.004685147 0.000739710 0.001233217 24 6 -0.000670906 -0.000112287 0.000288006 25 6 0.001376327 0.001257192 -0.002997328 26 6 0.000591594 -0.000338646 0.001064845 27 6 0.000453101 0.000165552 -0.000290396 28 6 0.001061234 -0.000135155 0.000823636 29 6 -0.000276414 0.000593068 -0.001932756 30 6 -0.000068081 -0.000030868 0.000073646 31 6 -0.002588029 -0.000803082 0.001020743 32 1 0.000391163 0.000088799 -0.000487277 33 1 -0.000380025 0.000336636 0.000463967 34 1 0.000312844 0.000319361 -0.000322098 35 1 -0.000043178 -0.000459669 -0.000373239 36 1 0.000122357 -0.000025177 0.000015237 37 1 -0.000128539 0.000143332 0.000038855 38 1 -0.000747663 -0.000113387 -0.000300893 39 1 -0.000668898 0.000066492 -0.000296128 40 1 0.000088544 -0.000019385 0.000210009 41 1 0.000325848 0.000065993 -0.000222100 42 1 0.000313497 -0.000072478 -0.000076808 43 1 0.000004933 -0.000087256 0.000196917 44 1 0.000046941 0.000053494 -0.000225394 45 1 0.000152173 0.000219126 -0.000263553 46 1 0.000766645 0.000325670 -0.000379569 47 1 -0.000360779 -0.000183573 0.000378949 48 1 -0.000381337 -0.000054615 -0.000009371 ------------------------------------------------------------------- Cartesian Forces: Max 0.004685147 RMS 0.001025605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003516342 RMS 0.000640290 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=-8.10778446D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09537733 RMS(Int)= 0.00281360 Iteration 2 RMS(Cart)= 0.00519633 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00099 0.00000 -0.00330 -0.00330 3.33529 R2 3.25930 -0.00101 0.00000 -0.00349 -0.00349 3.25581 R3 2.58359 -0.00104 0.00000 -0.00201 -0.00201 2.58159 R4 2.55235 0.00337 0.00000 0.00612 0.00612 2.55847 R5 2.67242 0.00250 0.00000 0.00576 0.00576 2.67818 R6 1.84084 0.00000 0.00000 0.00001 0.00001 1.84085 R7 2.56966 0.00173 0.00000 0.00293 0.00293 2.57259 R8 2.75425 0.00059 0.00000 0.00157 0.00157 2.75582 R9 2.54916 -0.00248 0.00000 -0.00461 -0.00461 2.54455 R10 2.44569 0.00236 0.00000 0.00365 0.00365 2.44934 R11 2.61087 0.00147 0.00000 0.00320 0.00320 2.61406 R12 2.50364 -0.00107 0.00000 -0.00181 -0.00181 2.50183 R13 2.49827 0.00352 0.00000 0.00593 0.00593 2.50420 R14 2.56360 0.00137 0.00000 0.00284 0.00284 2.56643 R15 2.18461 0.00172 0.00000 0.00132 0.00132 2.18593 R16 2.97409 0.00062 0.00000 0.00242 0.00242 2.97651 R17 2.93613 0.00044 0.00000 0.00162 0.00162 2.93775 R18 2.91728 0.00017 0.00000 0.00059 0.00059 2.91787 R19 2.90811 0.00022 0.00000 0.00078 0.00078 2.90889 R20 2.85573 0.00070 0.00000 0.00225 0.00225 2.85798 R21 2.06436 -0.00060 0.00000 -0.00175 -0.00175 2.06261 R22 2.06092 -0.00026 0.00000 -0.00074 -0.00074 2.06018 R23 2.05614 -0.00050 0.00000 -0.00143 -0.00143 2.05471 R24 2.63559 0.00036 0.00000 0.00080 0.00080 2.63639 R25 2.64390 0.00042 0.00000 0.00096 0.00096 2.64486 R26 2.05756 0.00006 0.00000 0.00016 0.00016 2.05772 R27 2.06279 -0.00011 0.00000 -0.00032 -0.00032 2.06247 R28 2.06386 -0.00016 0.00000 -0.00047 -0.00047 2.06339 R29 2.61702 -0.00010 0.00000 -0.00022 -0.00022 2.61681 R30 2.63115 0.00004 0.00000 0.00010 0.00010 2.63126 R31 2.04390 -0.00019 0.00000 -0.00053 -0.00053 2.04337 R32 2.59389 -0.00022 0.00000 -0.00060 -0.00060 2.59329 R33 2.78567 0.00016 0.00000 0.00045 0.00045 2.78612 R34 2.61831 -0.00020 0.00000 -0.00045 -0.00045 2.61786 R35 2.04407 0.00010 0.00000 0.00029 0.00029 2.04436 R36 2.61666 -0.00017 0.00000 -0.00038 -0.00038 2.61628 R37 2.04522 0.00010 0.00000 0.00028 0.00028 2.04550 R38 2.03952 -0.00016 0.00000 -0.00044 -0.00044 2.03908 R39 2.03722 0.00016 0.00000 0.00044 0.00044 2.03766 R40 2.65322 0.00095 0.00000 0.00210 0.00210 2.65531 R41 2.65239 0.00134 0.00000 0.00296 0.00296 2.65535 R42 2.03919 0.00019 0.00000 0.00054 0.00054 2.03973 R43 2.61902 -0.00039 0.00000 -0.00081 -0.00081 2.61821 R44 2.04709 -0.00033 0.00000 -0.00091 -0.00091 2.04617 R45 2.62186 -0.00049 0.00000 -0.00102 -0.00102 2.62084 R46 2.04462 -0.00042 0.00000 -0.00118 -0.00118 2.04344 R47 2.65202 0.00093 0.00000 0.00207 0.00207 2.65408 R48 2.04652 -0.00008 0.00000 -0.00023 -0.00023 2.04629 R49 2.64939 0.00066 0.00000 0.00145 0.00145 2.65084 R50 2.04675 -0.00003 0.00000 -0.00007 -0.00007 2.04668 R51 2.70188 -0.00117 0.00000 -0.00285 -0.00285 2.69904 A1 1.55521 0.00099 0.00000 0.00296 0.00296 1.55817 A2 1.89343 -0.00027 0.00000 -0.00167 -0.00167 1.89176 A3 2.10266 -0.00020 0.00000 -0.00047 -0.00047 2.10219 A4 1.90360 0.00054 0.00000 0.00151 0.00151 1.90511 A5 2.27691 -0.00034 0.00000 -0.00101 -0.00102 2.27589 A6 1.96900 -0.00072 0.00000 -0.00152 -0.00152 1.96748 A7 1.79505 0.00156 0.00000 0.00539 0.00540 1.80045 A8 1.79622 0.00125 0.00000 0.00698 0.00698 1.80319 A9 1.87065 0.00074 0.00000 0.00634 0.00634 1.87699 A10 1.90324 -0.00030 0.00000 -0.00197 -0.00198 1.90126 A11 1.92677 -0.00045 0.00000 -0.00472 -0.00472 1.92205 A12 1.92234 -0.00022 0.00000 0.00018 0.00017 1.92251 A13 1.90373 -0.00030 0.00000 -0.00158 -0.00157 1.90216 A14 1.93604 0.00053 0.00000 0.00188 0.00188 1.93792 A15 1.94475 0.00031 0.00000 0.00434 0.00430 1.94906 A16 1.97876 0.00024 0.00000 0.00550 0.00547 1.98423 A17 1.85505 -0.00017 0.00000 -0.00376 -0.00375 1.85130 A18 1.91929 -0.00006 0.00000 0.00305 0.00301 1.92229 A19 1.89576 -0.00035 0.00000 -0.00780 -0.00780 1.88796 A20 1.86573 -0.00002 0.00000 -0.00258 -0.00257 1.86316 A21 1.96147 -0.00026 0.00000 -0.00087 -0.00087 1.96059 A22 1.88892 -0.00049 0.00000 -0.00649 -0.00648 1.88244 A23 1.87384 0.00028 0.00000 0.00316 0.00316 1.87699 A24 1.89014 0.00056 0.00000 0.00327 0.00326 1.89340 A25 1.94382 0.00013 0.00000 0.00292 0.00291 1.94673 A26 1.90439 -0.00024 0.00000 -0.00240 -0.00240 1.90199 A27 2.15451 -0.00022 0.00000 -0.00097 -0.00097 2.15354 A28 2.10633 0.00027 0.00000 0.00095 0.00095 2.10728 A29 2.02225 -0.00005 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00091 0.00000 0.00648 0.00648 1.93135 A31 1.93360 -0.00006 0.00000 -0.00069 -0.00070 1.93290 A32 1.91642 -0.00028 0.00000 -0.00228 -0.00228 1.91414 A33 1.90156 -0.00034 0.00000 -0.00114 -0.00114 1.90042 A34 1.89690 -0.00025 0.00000 -0.00094 -0.00094 1.89596 A35 1.88973 0.00000 0.00000 -0.00158 -0.00158 1.88815 A36 1.97713 -0.00047 0.00000 -0.00126 -0.00127 1.97586 A37 2.10382 -0.00024 0.00000 -0.00137 -0.00138 2.10244 A38 2.20181 0.00070 0.00000 0.00239 0.00237 2.20418 A39 2.08437 0.00015 0.00000 0.00056 0.00054 2.08492 A40 2.03276 -0.00013 0.00000 -0.00055 -0.00056 2.03220 A41 2.16605 -0.00002 0.00000 0.00001 0.00000 2.16605 A42 2.13520 0.00009 0.00000 0.00060 0.00059 2.13580 A43 2.05721 0.00066 0.00000 0.00413 0.00413 2.06134 A44 2.09073 -0.00075 0.00000 -0.00469 -0.00469 2.08604 A45 1.99547 0.00014 0.00000 0.00058 0.00058 1.99605 A46 2.07692 0.00152 0.00000 0.00604 0.00604 2.08296 A47 2.21079 -0.00166 0.00000 -0.00661 -0.00661 2.20418 A48 2.04518 -0.00029 0.00000 -0.00138 -0.00138 2.04380 A49 2.11382 -0.00006 0.00000 -0.00060 -0.00060 2.11322 A50 2.12418 0.00035 0.00000 0.00198 0.00198 2.12616 A51 2.06758 -0.00048 0.00000 -0.00216 -0.00216 2.06542 A52 2.12107 -0.00015 0.00000 -0.00137 -0.00137 2.11970 A53 2.09453 0.00064 0.00000 0.00353 0.00353 2.09806 A54 1.92894 -0.00131 0.00000 -0.00540 -0.00540 1.92354 A55 2.14657 0.00040 0.00000 0.00110 0.00110 2.14767 A56 2.20766 0.00091 0.00000 0.00430 0.00430 2.21196 A57 1.92792 0.00006 0.00000 -0.00074 -0.00075 1.92717 A58 2.10363 -0.00017 0.00000 -0.00051 -0.00051 2.10312 A59 2.25162 0.00011 0.00000 0.00125 0.00125 2.25288 A60 2.06792 -0.00026 0.00000 -0.00100 -0.00100 2.06692 A61 2.08516 -0.00050 0.00000 -0.00195 -0.00195 2.08321 A62 2.13010 0.00076 0.00000 0.00295 0.00295 2.13305 A63 2.12608 -0.00142 0.00000 -0.00569 -0.00569 2.12040 A64 2.08879 0.00135 0.00000 0.00533 0.00533 2.09412 A65 2.06831 0.00007 0.00000 0.00036 0.00036 2.06867 A66 2.00094 -0.00203 0.00000 -0.00849 -0.00849 1.99245 A67 2.12537 0.00089 0.00000 0.00346 0.00346 2.12883 A68 2.15687 0.00114 0.00000 0.00503 0.00503 2.16190 A69 2.11223 -0.00008 0.00000 -0.00025 -0.00025 2.11198 A70 2.09953 0.00020 0.00000 0.00116 0.00116 2.10069 A71 2.07139 -0.00013 0.00000 -0.00090 -0.00090 2.07049 A72 2.10947 0.00031 0.00000 0.00149 0.00149 2.11097 A73 2.07340 0.00067 0.00000 0.00440 0.00440 2.07780 A74 2.10031 -0.00098 0.00000 -0.00590 -0.00590 2.09442 A75 2.09489 -0.00051 0.00000 -0.00220 -0.00220 2.09270 A76 2.10004 -0.00031 0.00000 -0.00240 -0.00240 2.09764 A77 2.08825 0.00082 0.00000 0.00460 0.00460 2.09284 A78 2.09716 -0.00088 0.00000 -0.00390 -0.00390 2.09327 A79 2.09830 0.00005 0.00000 -0.00050 -0.00050 2.09780 A80 2.08772 0.00084 0.00000 0.00439 0.00439 2.09211 A81 2.08429 0.00110 0.00000 0.00449 0.00449 2.08878 A82 2.09760 -0.00036 0.00000 -0.00150 -0.00150 2.09610 A83 2.10129 -0.00074 0.00000 -0.00299 -0.00299 2.09830 A84 3.14024 0.00002 0.00000 0.00139 0.00139 3.14163 A85 3.14117 -0.00001 0.00000 -0.00070 -0.00070 3.14046 D1 0.00873 -0.00004 0.00000 -0.00105 -0.00105 0.00768 D2 3.12069 -0.00012 0.00000 -0.00931 -0.00929 3.11140 D3 -0.00681 0.00006 0.00000 0.00300 0.00301 -0.00381 D4 3.13155 0.00003 0.00000 0.00160 0.00160 3.13314 D5 -2.73815 -0.00052 0.00000 -0.03054 -0.03055 -2.76870 D6 -0.65750 -0.00053 0.00000 -0.02781 -0.02781 -0.68531 D7 1.47368 -0.00035 0.00000 -0.02978 -0.02977 1.44390 D8 3.13525 -0.00001 0.00000 0.00060 0.00058 3.13583 D9 -0.00072 -0.00011 0.00000 -0.00528 -0.00530 -0.00602 D10 -1.02239 -0.00006 0.00000 -0.00110 -0.00110 -1.02349 D11 1.06404 0.00014 0.00000 -0.00186 -0.00185 1.06219 D12 3.11753 -0.00025 0.00000 -0.00640 -0.00640 3.11113 D13 2.11223 0.00006 0.00000 0.00620 0.00620 2.11842 D14 -2.08453 0.00027 0.00000 0.00545 0.00545 -2.07908 D15 -0.03105 -0.00013 0.00000 0.00091 0.00090 -0.03014 D16 -0.00305 0.00012 0.00000 0.00568 0.00566 0.00261 D17 -3.13993 0.00013 0.00000 0.00607 0.00607 -3.13387 D18 -3.13828 0.00001 0.00000 -0.00098 -0.00099 -3.13927 D19 0.00802 0.00002 0.00000 -0.00058 -0.00059 0.00744 D20 -0.00810 0.00000 0.00000 -0.00121 -0.00122 -0.00932 D21 -3.11808 0.00012 0.00000 0.00767 0.00767 -3.11041 D22 0.00273 0.00005 0.00000 0.00369 0.00369 0.00642 D23 -3.13428 0.00000 0.00000 0.00015 0.00013 -3.13414 D24 0.00430 0.00006 0.00000 0.00335 0.00334 0.00764 D25 3.14113 0.00008 0.00000 0.00333 0.00333 -3.13872 D26 0.00529 -0.00007 0.00000 -0.00335 -0.00336 0.00193 D27 -3.14122 -0.00009 0.00000 -0.00378 -0.00379 3.13817 D28 -0.00609 0.00001 0.00000 -0.00009 -0.00009 -0.00618 D29 3.14036 -0.00001 0.00000 -0.00008 -0.00008 3.14028 D30 -0.87591 -0.00033 0.00000 -0.05864 -0.05865 -0.93456 D31 1.30047 0.00003 0.00000 -0.04683 -0.04681 1.25365 D32 -2.93822 0.00003 0.00000 -0.04934 -0.04934 -2.98756 D33 -2.94422 -0.00028 0.00000 -0.06009 -0.06010 -3.00432 D34 -0.76785 0.00008 0.00000 -0.04827 -0.04826 -0.81611 D35 1.27665 0.00008 0.00000 -0.05079 -0.05079 1.22586 D36 1.21029 -0.00060 0.00000 -0.06151 -0.06152 1.14877 D37 -2.89652 -0.00024 0.00000 -0.04969 -0.04968 -2.94621 D38 -0.85202 -0.00025 0.00000 -0.05221 -0.05221 -0.90424 D39 1.15626 -0.00076 0.00000 -0.07047 -0.07047 1.08579 D40 -0.92946 -0.00035 0.00000 -0.06403 -0.06403 -0.99348 D41 -3.02357 -0.00048 0.00000 -0.06494 -0.06494 -3.08851 D42 -3.07873 -0.00016 0.00000 -0.06385 -0.06385 3.14061 D43 1.11874 0.00025 0.00000 -0.05741 -0.05740 1.06134 D44 -0.97537 0.00011 0.00000 -0.05832 -0.05832 -1.03369 D45 -0.96931 -0.00034 0.00000 -0.06447 -0.06448 -1.03379 D46 -3.05503 0.00007 0.00000 -0.05803 -0.05803 -3.11306 D47 1.13405 -0.00007 0.00000 -0.05895 -0.05895 1.07510 D48 -3.07895 -0.00010 0.00000 -0.10773 -0.10773 3.09651 D49 0.07866 -0.00006 0.00000 -0.10489 -0.10489 -0.02623 D50 1.15317 -0.00056 0.00000 -0.11175 -0.11175 1.04143 D51 -1.97241 -0.00052 0.00000 -0.10890 -0.10891 -2.08131 D52 -0.96720 -0.00042 0.00000 -0.11213 -0.11213 -1.07932 D53 2.19041 -0.00038 0.00000 -0.10929 -0.10929 2.08112 D54 1.12500 0.00028 0.00000 0.01222 0.01223 1.13723 D55 -0.98177 0.00015 0.00000 0.00982 0.00983 -0.97194 D56 -3.06828 0.00037 0.00000 0.01368 0.01368 -3.05460 D57 -1.08433 -0.00022 0.00000 -0.00051 -0.00051 -1.08484 D58 3.09208 -0.00035 0.00000 -0.00291 -0.00291 3.08917 D59 1.00557 -0.00014 0.00000 0.00094 0.00094 1.00651 D60 -3.12050 0.00004 0.00000 0.00538 0.00538 -3.11512 D61 1.05591 -0.00009 0.00000 0.00298 0.00298 1.05889 D62 -1.03060 0.00013 0.00000 0.00683 0.00683 -1.02377 D63 1.92568 -0.00014 0.00000 0.00013 0.00012 1.92580 D64 -1.24964 -0.00027 0.00000 -0.00934 -0.00935 -1.25898 D65 -2.16744 0.00040 0.00000 0.01244 0.01245 -2.15499 D66 0.94043 0.00028 0.00000 0.00298 0.00298 0.94341 D67 -0.11256 -0.00006 0.00000 0.00331 0.00331 -0.10925 D68 2.99531 -0.00018 0.00000 -0.00616 -0.00616 2.98915 D69 0.01345 -0.00021 0.00000 -0.00863 -0.00864 0.00481 D70 -3.13028 -0.00001 0.00000 0.00006 0.00005 -3.13023 D71 3.13974 -0.00025 0.00000 -0.01134 -0.01134 3.12840 D72 -0.00400 -0.00005 0.00000 -0.00265 -0.00265 -0.00665 D73 3.13012 0.00003 0.00000 0.00085 0.00085 3.13098 D74 -0.00183 -0.00007 0.00000 -0.00394 -0.00395 -0.00578 D75 0.00338 0.00007 0.00000 0.00350 0.00350 0.00688 D76 -3.12857 -0.00003 0.00000 -0.00130 -0.00131 -3.12988 D77 -3.14152 0.00020 0.00000 0.00869 0.00869 -3.13283 D78 0.00101 0.00016 0.00000 0.00710 0.00710 0.00812 D79 0.00216 0.00000 0.00000 0.00023 0.00023 0.00239 D80 -3.13849 -0.00003 0.00000 -0.00135 -0.00135 -3.13984 D81 -0.00106 -0.00004 0.00000 -0.00194 -0.00194 -0.00300 D82 -3.14135 -0.00003 0.00000 -0.00140 -0.00140 3.14044 D83 3.13071 0.00007 0.00000 0.00299 0.00298 3.13369 D84 -0.00958 0.00008 0.00000 0.00354 0.00353 -0.00605 D85 0.00398 -0.00008 0.00000 -0.00441 -0.00441 -0.00043 D86 -3.13403 -0.00005 0.00000 -0.00285 -0.00284 -3.13687 D87 3.14056 -0.00002 0.00000 -0.00050 -0.00052 3.14005 D88 0.00256 0.00001 0.00000 0.00106 0.00105 0.00361 D89 -3.02069 -0.00000 0.00000 -0.00081 -0.00081 -3.02150 D90 0.12211 0.00001 0.00000 -0.00025 -0.00025 0.12186 D91 0.12611 -0.00007 0.00000 -0.00486 -0.00486 0.12125 D92 -3.01427 -0.00006 0.00000 -0.00430 -0.00431 -3.01857 D93 3.14139 0.00002 0.00000 0.00064 0.00064 -3.14116 D94 0.00047 0.00003 0.00000 0.00154 0.00154 0.00201 D95 -0.00115 0.00005 0.00000 0.00223 0.00223 0.00108 D96 3.14112 0.00007 0.00000 0.00313 0.00313 -3.13894 D97 3.14129 0.00000 0.00000 0.00019 0.00019 3.14148 D98 -0.00098 -0.00001 0.00000 -0.00071 -0.00072 -0.00170 D99 -0.00158 -0.00001 0.00000 -0.00035 -0.00035 -0.00193 D100 3.13933 -0.00002 0.00000 -0.00125 -0.00126 3.13807 D101 -3.13491 -0.00000 0.00000 -0.00016 -0.00016 -3.13507 D102 0.01606 -0.00004 0.00000 -0.00193 -0.00193 0.01413 D103 0.00549 -0.00001 0.00000 -0.00071 -0.00071 0.00478 D104 -3.12673 -0.00005 0.00000 -0.00248 -0.00247 -3.12920 D105 3.13560 0.00001 0.00000 0.00057 0.00057 3.13616 D106 -0.00550 0.00002 0.00000 0.00109 0.00109 -0.00441 D107 -0.00483 0.00002 0.00000 0.00111 0.00111 -0.00371 D108 3.13726 0.00004 0.00000 0.00164 0.00164 3.13890 D109 -0.00258 -0.00000 0.00000 -0.00001 -0.00001 -0.00259 D110 -3.13950 -0.00002 0.00000 -0.00078 -0.00078 -3.14028 D111 3.12978 0.00004 0.00000 0.00174 0.00174 3.13152 D112 -0.00714 0.00002 0.00000 0.00097 0.00097 -0.00617 D113 0.00127 -0.00002 0.00000 -0.00079 -0.00079 0.00048 D114 -3.13979 0.00000 0.00000 0.00016 0.00016 -3.13964 D115 -3.14082 -0.00003 0.00000 -0.00132 -0.00132 3.14104 D116 0.00130 -0.00001 0.00000 -0.00037 -0.00037 0.00093 D117 -0.00108 0.00001 0.00000 0.00035 0.00034 -0.00074 D118 -3.14122 -0.00001 0.00000 -0.00068 -0.00069 3.14128 D119 3.13587 0.00002 0.00000 0.00109 0.00109 3.13696 D120 -0.00427 0.00000 0.00000 0.00006 0.00006 -0.00421 D121 0.00173 0.00000 0.00000 0.00005 0.00005 0.00178 D122 -3.14132 0.00002 0.00000 0.00109 0.00109 -3.14023 D123 -3.14039 -0.00002 0.00000 -0.00089 -0.00089 -3.14128 D124 -0.00025 0.00000 0.00000 0.00014 0.00014 -0.00011 Item Value Threshold Converged? Maximum Force 0.003516 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.582768 0.001800 NO RMS Displacement 0.096201 0.001200 NO Predicted change in Energy=-4.613638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754449 -1.688489 2.584850 2 9 0 -3.555738 -1.348020 1.707807 3 9 0 -7.047558 -1.272071 -1.424512 4 8 0 -0.935885 0.305328 -1.276191 5 7 0 -2.116820 2.105806 0.696631 6 7 0 1.548837 -1.007960 0.238815 7 7 0 -1.718336 2.818513 -0.392658 8 7 0 -3.381286 3.895447 0.676789 9 7 0 8.686507 0.926187 -1.649631 10 6 0 -1.603582 -0.199688 -0.132653 11 6 0 -0.899297 -1.549540 0.270860 12 6 0 -1.480170 0.834618 1.021357 13 6 0 -3.084182 -0.485338 -0.464881 14 6 0 -0.829272 -2.530365 -0.913443 15 6 0 0.475177 -1.361376 0.873103 16 6 0 -3.982742 -1.039039 0.447460 17 6 0 -3.596887 -0.213415 -1.738489 18 6 0 2.662108 -0.958952 1.058420 19 6 0 -5.309615 -1.313270 0.161541 20 6 0 -4.922682 -0.469069 -2.078622 21 6 0 -3.108886 2.769346 1.320030 22 6 0 2.418045 -1.297590 2.365705 23 6 0 -5.754535 -1.015235 -1.116079 24 6 0 3.962660 -0.563327 0.487668 25 6 0 -2.509731 3.879478 -0.364635 26 6 0 5.146887 -0.634860 1.240584 27 6 0 4.036564 -0.100160 -0.836891 28 6 0 6.362655 -0.253230 0.696639 29 6 0 5.248363 0.283262 -1.391854 30 6 0 6.422475 0.210555 -0.627706 31 6 0 7.673492 0.605407 -1.192507 32 1 0 -1.524085 -1.996289 1.046362 33 1 0 -0.422292 1.026957 1.201454 34 1 0 -1.933554 0.465758 1.938212 35 1 0 -0.191587 -2.134922 -1.702548 36 1 0 -1.824311 -2.714481 -1.322319 37 1 0 -0.417309 -3.483979 -0.577070 38 1 0 -1.111024 1.261659 -1.336985 39 1 0 -2.928548 0.206129 -2.477761 40 1 0 -5.964640 -1.742235 0.908055 41 1 0 -5.303827 -0.251888 -3.068177 42 1 0 -3.586561 2.406686 2.217034 43 1 0 3.103282 -1.335453 3.197399 44 1 0 -2.449949 4.656979 -1.110942 45 1 0 5.125946 -0.998196 2.260377 46 1 0 3.130752 -0.044065 -1.424818 47 1 0 7.267322 -0.314961 1.288524 48 1 0 5.290972 0.640165 -2.413525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411670 0.000000 3 F 8.781783 4.691482 0.000000 4 O 4.662636 4.301329 6.313694 0.000000 5 N 5.119202 3.875806 6.342041 2.920335 0.000000 6 N 2.568667 5.322617 8.759818 3.192775 4.831374 7 N 5.940815 5.014777 6.796926 2.776501 1.361356 8 N 7.205924 5.346716 6.675347 4.762675 2.191365 9 N 9.364022 12.896393 15.888481 9.649630 11.117928 10 C 3.893798 2.918368 5.696998 1.417230 2.503283 11 C 2.847584 3.026897 6.383760 2.415625 3.876235 12 C 3.715387 3.089191 6.435544 2.419736 1.458318 13 C 5.048121 2.384776 4.153094 2.428694 2.999821 14 C 3.931282 3.962639 6.364870 2.860787 5.073874 15 C 1.764957 4.116453 7.866292 3.064060 4.332544 16 C 5.237480 1.366117 3.598845 3.749884 3.665215 17 C 6.308822 3.628495 3.623046 2.750226 3.674125 18 C 2.549780 6.263760 10.026994 4.471506 5.688742 19 C 6.541107 2.338425 2.353234 4.880209 4.708540 20 C 7.447468 4.120453 2.363847 4.139823 4.712205 21 C 6.033027 4.159657 6.275245 4.187324 1.346516 22 C 1.722898 6.010113 10.196276 5.203999 5.910492 23 C 7.517780 3.594410 1.353885 4.998890 5.124430 24 C 3.994594 7.657074 11.197485 5.278400 6.642892 25 C 7.096238 5.719779 6.946487 4.010296 2.103943 26 C 4.712822 8.744288 12.498531 6.649679 7.782581 27 C 5.000338 8.104054 11.161382 5.008259 6.714321 28 C 6.089111 10.029732 13.615107 7.581077 8.801508 29 C 6.316426 9.475293 12.393943 6.185369 7.869521 30 C 6.786265 10.365736 13.574788 7.387488 8.846773 31 C 8.209966 11.761092 14.842104 8.615012 10.083166 32 H 2.766478 2.232796 6.094134 3.322299 4.159427 33 H 3.266826 3.964264 7.488350 2.631207 2.071276 34 H 3.504894 2.444249 6.362468 3.369491 2.065155 35 H 4.413170 4.854611 6.915646 2.586616 5.238927 36 H 4.792560 3.747895 5.419714 3.148122 5.234203 37 H 3.820280 4.430883 7.040660 3.887999 5.979661 38 H 5.250157 4.696573 6.455222 0.974134 2.420703 39 H 6.540953 4.508627 4.501183 2.329016 3.787405 40 H 6.925366 2.568622 2.614313 5.852505 5.445901 41 H 8.409712 5.202628 2.604420 4.754011 5.467131 42 H 5.979141 3.789206 6.226766 4.862553 2.135953 43 H 2.452931 6.823605 11.153728 6.246603 6.733912 44 H 8.011991 6.725185 7.509325 4.610484 3.144324 45 H 4.437541 8.706281 12.721934 7.138087 8.033541 46 H 4.942508 7.498185 10.252122 4.084325 6.054710 47 H 6.781191 10.880332 14.601110 8.617142 9.709406 48 H 7.140477 9.960046 12.524940 6.338721 8.166795 6 7 8 9 10 6 N 0.000000 7 N 5.071003 0.000000 8 N 6.967161 2.251423 0.000000 9 N 7.632398 10.649960 12.643590 0.000000 10 C 3.275521 3.031551 4.537130 10.462063 0.000000 11 C 2.507527 4.493436 5.997744 10.084897 1.575101 12 C 3.630750 2.447856 3.619620 10.512082 1.554592 13 C 4.715208 3.575777 4.536844 11.914074 1.544069 14 C 3.049724 5.447214 7.094552 10.150851 2.577061 15 C 1.296136 4.887240 6.522655 8.889492 2.585015 16 C 5.535599 4.551267 4.976293 12.991142 2.588714 17 C 5.569516 3.812191 4.771037 12.336465 2.559719 18 C 1.383303 5.963486 7.761021 6.868819 4.493468 19 C 6.865678 5.502367 5.578052 14.289399 3.880888 20 C 6.895032 4.890654 5.386760 13.687249 3.856914 21 C 6.093557 2.206659 1.325166 12.302334 3.631995 22 C 2.315830 6.454496 7.965696 7.769281 4.860110 23 C 7.427989 5.613542 5.741209 14.580723 4.343115 24 C 2.467017 6.669748 8.593601 5.394574 5.612494 25 C 6.381471 1.323910 1.358097 11.650274 4.185035 26 C 3.753493 7.856497 9.673225 4.828987 6.902462 27 C 2.858327 6.467988 8.560409 4.830725 5.684814 28 C 4.894085 8.713471 10.590387 3.506608 8.009465 29 C 4.244153 7.480694 9.581128 3.507226 6.983408 30 C 5.097841 8.551578 10.554329 2.585015 8.051768 31 C 6.493307 9.682150 11.684466 1.156746 9.372063 32 H 3.327427 5.028999 6.188565 10.957437 2.150389 33 H 2.992141 2.725912 4.154414 9.545107 2.163318 34 H 4.145701 3.318844 3.930633 11.219194 2.200041 35 H 2.840424 5.346335 7.225011 9.391153 2.864164 36 H 4.089924 5.611552 7.078965 11.128292 2.790736 37 H 3.265282 6.438018 8.050668 10.172483 3.520131 38 H 3.835254 1.919473 4.018235 9.808257 1.956671 39 H 5.375944 3.554830 4.875164 11.666782 2.723922 40 H 7.578876 6.365796 6.205695 15.110206 4.741450 41 H 7.646362 5.426003 5.909426 14.111328 4.723541 42 H 6.476533 3.235793 2.151953 12.952652 4.030685 43 H 3.358091 7.306979 8.704333 7.731825 5.876545 44 H 7.064252 2.105029 2.154832 11.757111 5.025992 45 H 4.108834 8.273455 9.941252 5.627523 7.186846 46 H 2.489825 5.724803 7.895768 5.644319 4.909973 47 H 5.855187 9.663699 11.467110 3.491030 8.984763 48 H 4.873889 7.613114 9.764986 3.492135 7.310445 11 12 13 14 15 11 C 0.000000 12 C 2.566100 0.000000 13 C 2.539205 2.554221 0.000000 14 C 1.539316 3.935762 3.077005 0.000000 15 C 1.512376 2.944104 3.902138 2.501973 0.000000 16 C 3.130404 3.178492 1.395120 3.744393 4.489778 17 C 3.619352 3.632577 1.399602 3.702519 4.971914 18 C 3.694950 4.514059 5.963607 4.306660 2.231357 19 C 4.417995 4.474076 2.455692 4.765540 5.828589 20 C 4.782793 4.812521 2.446325 4.728910 6.216572 21 C 4.963448 2.546585 3.712072 6.186434 5.487086 22 C 3.931490 4.642161 6.240711 4.776779 2.450850 23 C 5.077639 5.124528 2.799220 5.157023 6.548738 24 C 4.965707 5.644774 7.111359 5.366094 3.598330 25 C 5.698385 3.500306 4.403597 6.649152 6.156965 26 C 6.191393 6.791561 8.407227 6.629272 4.742124 27 C 5.262180 5.895867 7.140853 5.439496 4.147074 28 C 7.389022 7.924566 9.520805 7.713723 5.993456 29 C 6.627029 7.169431 8.419106 6.714389 5.533369 30 C 7.583778 8.096953 9.533483 7.757713 6.331962 31 C 8.959796 9.420363 10.837284 9.066859 7.742785 32 H 1.091489 2.831358 2.645890 2.146820 2.104800 33 H 2.780625 1.090199 3.485594 4.158480 2.572430 34 H 2.812682 1.087308 2.829025 4.281136 3.205442 35 H 2.176663 4.230635 3.552472 1.088900 2.770727 36 H 2.179669 4.267007 2.700287 1.091412 3.455201 37 H 2.166414 4.725984 4.014554 1.091898 2.721209 38 H 3.245432 2.424955 2.775953 3.825992 3.778998 39 H 3.841243 3.838831 2.134018 3.787142 5.026997 40 H 5.108899 5.173343 3.429545 5.505543 6.451164 41 H 5.677408 5.703082 3.429063 5.464062 7.082481 42 H 5.163402 2.887548 3.976036 6.463513 5.701067 43 H 4.962974 5.518369 7.240146 5.813074 3.508556 44 H 6.544828 4.483036 5.221405 7.370448 6.979497 45 H 6.369121 6.966716 8.665809 6.919920 4.866834 46 H 4.624184 5.293058 6.304095 4.703720 3.750710 47 H 8.321868 8.826750 10.500338 8.678220 6.884823 48 H 7.093670 7.595036 8.672207 7.054069 6.164411 16 17 18 19 20 16 C 0.000000 17 C 2.368314 0.000000 18 C 6.673359 6.895908 0.000000 19 C 1.384755 2.784462 8.029838 0.000000 20 C 2.754895 1.392401 8.222534 2.425020 0.000000 21 C 4.003597 4.299947 6.875538 4.780487 5.032695 22 C 6.687046 7.362014 1.372311 8.035877 8.621181 23 C 2.363149 2.384481 8.693187 1.385313 1.384473 24 C 7.959732 7.888281 1.474351 9.308268 9.249002 25 C 5.198179 4.452096 7.223809 5.922909 5.260223 26 C 9.172923 9.246950 2.512438 10.533898 10.603812 27 C 8.175592 7.687346 2.493763 9.477318 9.052407 28 C 10.378189 10.252995 3.784570 11.732514 11.623574 29 C 9.504991 8.865963 3.773017 10.790405 10.221928 30 C 10.534989 10.089658 4.283821 11.856933 11.457732 31 C 11.885347 11.313267 5.712080 13.193780 12.672935 32 H 2.705551 3.902633 4.312821 3.947108 4.862961 33 H 4.184931 4.501093 3.671215 5.517609 5.766325 34 H 2.947189 4.092197 4.891211 4.209428 5.093500 35 H 4.494035 3.910186 4.141186 5.508552 5.029887 36 H 3.255464 3.093631 5.373803 4.038882 3.900483 37 H 4.442939 4.706931 4.305043 5.402979 5.625187 38 H 4.089525 2.918316 4.990551 5.148204 4.251374 39 H 3.349430 1.081303 6.716950 3.865742 2.142842 40 H 2.152801 3.866230 8.663540 1.081828 3.409819 41 H 3.837262 2.164069 8.999159 3.399653 1.082431 42 H 3.893761 4.744597 7.191369 4.586071 5.339274 43 H 7.606692 8.397275 2.216218 8.943923 9.643813 44 H 6.101039 5.042819 7.897971 6.740977 5.772969 45 H 9.287439 9.627805 2.741667 10.649193 10.958184 46 H 7.422749 6.737077 2.687585 8.681429 8.091100 47 H 11.304672 11.278482 4.655713 12.666730 12.647435 48 H 9.849199 8.954234 4.639235 11.082387 10.279167 21 22 23 24 25 21 C 0.000000 22 C 6.941208 0.000000 23 C 5.220837 8.887835 0.000000 24 C 7.861698 2.540079 9.859011 0.000000 25 C 2.104632 7.651128 5.920442 7.896631 0.000000 26 C 8.930437 3.025176 11.159728 1.405131 9.032152 27 C 7.996488 3.782864 9.837730 1.405148 7.675580 28 C 9.961659 4.408675 12.275703 2.428951 9.845039 29 C 9.131185 4.962766 11.082685 2.429475 8.612547 30 C 10.059220 5.222113 12.248291 2.809562 9.659943 31 C 11.280742 6.625858 13.525687 4.237829 10.728604 32 H 5.029688 4.215357 4.851322 5.698236 6.122667 33 H 3.204335 3.850521 6.162331 4.718718 3.866124 34 H 2.658960 4.714718 5.110961 6.158607 4.157952 35 H 6.457434 4.905302 5.704738 4.952245 6.583071 36 H 6.221293 5.797127 4.286797 6.433704 6.698302 37 H 7.067365 4.634593 5.905185 5.371034 7.657928 38 H 3.650246 5.719615 5.176412 5.692293 3.123272 39 H 4.585391 7.369287 3.366319 7.541524 4.258427 40 H 5.355316 8.520086 2.160970 10.005890 6.720103 41 H 5.762115 9.499888 2.143950 9.930197 5.673121 42 H 1.079034 7.056845 5.245884 8.294724 3.161281 43 H 7.678862 1.078285 9.857462 2.945735 8.449231 44 H 3.147535 8.440458 6.564626 8.421918 1.079377 45 H 9.104454 2.726436 11.392348 2.164450 9.433237 46 H 7.374453 4.055532 8.943535 2.149257 6.952211 47 H 10.824954 5.063730 13.260515 3.409376 10.766476 48 H 9.435595 5.903358 11.243973 3.410238 8.691494 26 27 28 29 30 26 C 0.000000 27 C 2.415496 0.000000 28 C 1.385499 2.790312 0.000000 29 C 2.789798 1.386887 2.427195 0.000000 30 C 2.415027 2.415134 1.404481 1.402764 0.000000 31 C 3.720474 3.721765 2.454470 2.454540 1.428269 32 H 6.811246 6.169502 8.084629 7.550318 8.415490 33 H 5.811963 5.030570 6.923093 6.279702 7.131842 34 H 7.199354 6.607857 8.419354 7.918496 8.744843 35 H 6.277859 4.771465 7.228759 5.961309 7.099462 36 H 7.713034 6.435850 8.784097 7.682058 8.777687 37 H 6.510117 5.599529 7.617610 6.852432 7.773981 38 H 7.028662 5.348112 7.892172 6.434444 7.639469 39 H 8.930061 7.162336 9.829256 8.249062 9.532279 40 H 11.171521 10.284227 12.418696 11.624270 12.633786 41 H 11.310593 9.604404 12.258901 10.697905 11.986489 42 H 9.299332 8.586197 10.410267 9.776958 10.634677 43 H 2.914838 4.321164 4.248355 5.318163 5.295150 44 H 9.552232 8.048623 10.248877 8.858460 9.936001 45 H 1.082788 3.403864 2.128309 3.872456 3.388671 46 H 3.393848 1.081342 3.871630 2.143013 3.396418 47 H 2.144966 3.873154 1.082849 3.408591 2.159137 48 H 3.872849 2.146484 3.408780 1.083054 2.157316 31 32 33 34 35 31 C 0.000000 32 H 9.817167 0.000000 33 H 8.452838 3.221493 0.000000 34 H 10.105258 2.650422 1.772476 0.000000 35 H 8.344400 3.057985 4.299295 4.801367 0.000000 36 H 10.062145 2.493308 4.725827 4.555975 1.773767 37 H 9.086413 2.464489 4.848888 4.921998 1.771328 38 H 8.810179 4.057731 2.640664 3.469427 3.537763 39 H 10.687121 4.386639 4.526776 4.534118 3.684078 40 H 13.997229 4.449967 6.202590 4.710213 6.348038 41 H 13.140164 5.853103 6.610187 6.077638 5.616562 42 H 11.902033 5.001048 3.598285 2.564640 6.893126 43 H 6.627596 5.145502 4.689824 5.495420 5.958590 44 H 10.904400 7.055293 4.757691 5.208678 7.181930 45 H 4.580824 6.833222 6.000459 7.216889 6.728527 46 H 4.594808 5.620091 4.546264 6.100581 3.935322 47 H 2.677231 8.954012 7.806311 9.256767 8.239787 48 H 2.677405 8.084967 6.771932 8.435746 6.185875 36 37 38 39 40 36 H 0.000000 37 H 1.768383 0.000000 38 H 4.039638 4.855902 0.000000 39 H 3.329316 4.851375 2.391424 0.000000 40 H 4.802307 6.001012 6.133610 4.947496 0.000000 41 H 4.606454 6.366325 4.781992 2.490045 4.297467 42 H 6.469845 7.249215 4.480003 5.226522 4.958047 43 H 6.827206 5.590827 6.713122 8.424185 9.361292 44 H 7.400980 8.407844 3.656777 4.680525 7.574914 45 H 8.005461 6.705065 7.546373 9.422060 11.197475 46 H 5.629767 5.014022 4.439065 6.155194 9.542130 47 H 9.758688 8.519194 8.920521 10.881737 13.314153 48 H 7.941764 7.277747 6.521559 8.231222 11.974870 41 42 43 44 45 41 H 0.000000 42 H 6.160396 0.000000 43 H 10.540923 7.727789 0.000000 44 H 6.006027 4.175060 9.236310 0.000000 45 H 11.735869 9.354298 2.254533 10.036981 0.000000 46 H 8.595694 8.024436 4.799305 7.303599 4.297886 47 H 13.304834 11.228369 4.693020 11.176000 2.448837 48 H 10.652422 10.167265 6.338101 8.817787 4.955484 46 47 48 46 H 0.000000 47 H 4.954474 0.000000 48 H 2.472298 4.303881 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): 0.2654785 0.0620696 0.0586923 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 3071.4903249066 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= 0.013434 -0.014908 -0.013520 Rot= 0.999999 0.000820 0.000264 -0.000968 Ang= 0.15 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= 42819852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1690. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1584 431. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3106 382. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82198646 A.U. after 15 cycles NFock= 15 Conv=0.84D-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 0.000183770 -0.000031833 -0.000424307 2 9 -0.000934370 0.001572657 0.000139615 3 9 -0.001313153 -0.000283221 -0.000315643 4 8 0.000599812 -0.002694321 -0.000018112 5 7 -0.000814876 0.000676737 0.000394905 6 7 0.000843328 0.000434404 -0.000506633 7 7 -0.000301572 0.000256412 -0.000671647 8 7 -0.000922555 0.001756294 0.000221711 9 7 0.000257267 0.000051489 -0.000091396 10 6 -0.000008276 -0.001401908 -0.000474010 11 6 0.000029640 0.000477688 0.000361458 12 6 0.000750407 -0.000768882 -0.000726183 13 6 -0.000103237 0.000144882 -0.000192841 14 6 0.000154865 0.000422490 0.000099620 15 6 -0.000507163 -0.000021235 0.000434852 16 6 0.000125396 -0.000084655 0.000679627 17 6 0.000262306 0.000677514 0.000879306 18 6 -0.000097262 -0.000243888 -0.000415723 19 6 -0.000544408 0.000017670 -0.000207517 20 6 -0.000789974 -0.000056343 -0.000202456 21 6 0.000785860 -0.000506293 -0.001330984 22 6 -0.000296108 0.000012613 0.000322074 23 6 0.002005465 0.000422435 0.000481034 24 6 -0.000413100 0.000072427 -0.000253272 25 6 -0.000484326 -0.001198936 0.001804232 26 6 0.000019301 -0.000017080 0.000070099 27 6 -0.000150389 -0.000345896 0.000729243 28 6 0.000179803 0.000086131 -0.000161796 29 6 0.000210832 0.000134618 -0.000214870 30 6 0.000082682 -0.000046118 0.000167850 31 6 -0.000274018 -0.000027390 0.000026968 32 1 0.001160715 0.000177060 -0.000607681 33 1 0.000002023 -0.000035262 0.000353818 34 1 -0.000595053 -0.000282065 0.000412477 35 1 0.000056174 -0.000059433 -0.000351577 36 1 0.000086977 -0.000012141 -0.000064548 37 1 0.000085876 -0.000009823 -0.000038072 38 1 0.001183754 0.001248818 0.000224018 39 1 -0.000366772 -0.000492730 -0.000386260 40 1 0.000073119 -0.000046449 -0.000022830 41 1 0.000139108 0.000014454 0.000036703 42 1 -0.000046386 0.000063052 -0.000136905 43 1 -0.000152181 0.000025754 0.000022321 44 1 -0.000068290 -0.000132408 0.000120687 45 1 0.000045367 0.000046443 -0.000106628 46 1 -0.000060229 0.000056986 -0.000130676 47 1 -0.000055577 -0.000003618 -0.000030360 48 1 -0.000024576 -0.000047100 0.000100310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694321 RMS 0.000577024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003333113 RMS 0.000688803 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= 3.38D-04 DEPred=-4.61D-04 R=-7.32D-01 Trust test=-7.32D-01 RLast= 3.71D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00212 0.00230 0.00251 0.00618 0.00686 Eigenvalues --- 0.00931 0.01108 0.01164 0.01341 0.01564 Eigenvalues --- 0.01596 0.01631 0.01695 0.01696 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 0.02438 Eigenvalues --- 0.02458 0.02491 0.02535 0.03508 0.04546 Eigenvalues --- 0.04822 0.04933 0.05379 0.05488 0.05623 Eigenvalues --- 0.05774 0.06299 0.06954 0.09362 0.12757 Eigenvalues --- 0.14847 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 0.16999 Eigenvalues --- 0.17115 0.18348 0.18691 0.21435 0.22025 Eigenvalues --- 0.22320 0.22683 0.23234 0.23597 0.23704 Eigenvalues --- 0.23916 0.23996 0.24502 0.24635 0.24986 Eigenvalues --- 0.24995 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25670 0.26565 0.27321 0.28289 Eigenvalues --- 0.28458 0.28614 0.31208 0.32176 0.34497 Eigenvalues --- 0.34570 0.34630 0.34744 0.34950 0.35091 Eigenvalues --- 0.35259 0.35586 0.35624 0.35637 0.35720 Eigenvalues --- 0.35745 0.35792 0.35802 0.36079 0.36106 Eigenvalues --- 0.36230 0.37291 0.40773 0.41383 0.42120 Eigenvalues --- 0.42344 0.42748 0.43155 0.44821 0.45109 Eigenvalues --- 0.46387 0.46421 0.46720 0.46949 0.47349 Eigenvalues --- 0.47617 0.47896 0.48199 0.48455 0.50490 Eigenvalues --- 0.51324 0.52579 0.53219 0.54068 0.56798 Eigenvalues --- 0.60564 0.65453 1.30117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.27266502D-03. DidBck=T Rises=T En-DIIS coefs: 0.42743 0.57257 Iteration 1 RMS(Cart)= 0.07852571 RMS(Int)= 0.00190512 Iteration 2 RMS(Cart)= 0.00335903 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33529 -0.00041 0.00189 -0.00402 -0.00213 3.33316 R2 3.25581 -0.00037 0.00200 -0.00416 -0.00216 3.25365 R3 2.58159 -0.00052 0.00115 -0.00250 -0.00136 2.58023 R4 2.55847 0.00138 -0.00351 0.00744 0.00394 2.56241 R5 2.67818 0.00016 -0.00330 0.00629 0.00300 2.68117 R6 1.84085 0.00100 -0.00000 0.00068 0.00068 1.84152 R7 2.57259 -0.00039 -0.00168 0.00289 0.00122 2.57381 R8 2.75582 0.00152 -0.00090 0.00313 0.00222 2.75804 R9 2.54455 -0.00007 0.00264 -0.00497 -0.00233 2.54221 R10 2.44934 0.00069 -0.00209 0.00428 0.00219 2.45153 R11 2.61406 -0.00027 -0.00183 0.00324 0.00141 2.61547 R12 2.50183 0.00038 0.00103 -0.00171 -0.00067 2.50115 R13 2.50420 -0.00001 -0.00339 0.00633 0.00293 2.50713 R14 2.56643 -0.00065 -0.00162 0.00259 0.00097 2.56740 R15 2.18593 0.00027 -0.00076 0.00149 0.00073 2.18667 R16 2.97651 -0.00063 -0.00138 0.00173 0.00034 2.97685 R17 2.93775 0.00007 -0.00093 0.00182 0.00089 2.93865 R18 2.91787 0.00085 -0.00034 0.00169 0.00135 2.91922 R19 2.90889 0.00007 -0.00044 0.00092 0.00047 2.90936 R20 2.85798 -0.00035 -0.00129 0.00201 0.00073 2.85870 R21 2.06261 -0.00117 0.00100 -0.00306 -0.00206 2.06055 R22 2.06018 0.00005 0.00042 -0.00074 -0.00031 2.05987 R23 2.05471 0.00069 0.00082 -0.00084 -0.00002 2.05470 R24 2.63639 0.00072 -0.00046 0.00143 0.00097 2.63737 R25 2.64486 0.00006 -0.00055 0.00109 0.00054 2.64541 R26 2.05772 0.00027 -0.00009 0.00044 0.00035 2.05807 R27 2.06247 -0.00005 0.00019 -0.00040 -0.00022 2.06225 R28 2.06339 0.00003 0.00027 -0.00047 -0.00020 2.06318 R29 2.61681 0.00020 0.00012 -0.00008 0.00005 2.61686 R30 2.63126 0.00026 -0.00006 0.00030 0.00024 2.63149 R31 2.04337 -0.00015 0.00030 -0.00072 -0.00041 2.04295 R32 2.59329 0.00031 0.00034 -0.00044 -0.00009 2.59320 R33 2.78612 -0.00022 -0.00026 0.00026 0.00000 2.78612 R34 2.61786 -0.00042 0.00026 -0.00081 -0.00055 2.61731 R35 2.04436 -0.00004 -0.00017 0.00027 0.00010 2.04446 R36 2.61628 -0.00047 0.00022 -0.00078 -0.00056 2.61571 R37 2.04550 -0.00008 -0.00016 0.00022 0.00006 2.04556 R38 2.03908 -0.00012 0.00025 -0.00059 -0.00033 2.03874 R39 2.03766 -0.00008 -0.00025 0.00039 0.00014 2.03781 R40 2.65531 0.00018 -0.00120 0.00238 0.00118 2.65649 R41 2.65535 -0.00048 -0.00169 0.00279 0.00109 2.65644 R42 2.03973 -0.00018 -0.00031 0.00040 0.00009 2.03982 R43 2.61821 0.00019 0.00046 -0.00072 -0.00026 2.61795 R44 2.04617 -0.00012 0.00052 -0.00109 -0.00057 2.04561 R45 2.62084 0.00026 0.00059 -0.00091 -0.00032 2.62051 R46 2.04344 0.00012 0.00067 -0.00114 -0.00046 2.04298 R47 2.65408 -0.00016 -0.00118 0.00209 0.00091 2.65499 R48 2.04629 -0.00006 0.00013 -0.00031 -0.00018 2.04611 R49 2.65084 -0.00002 -0.00083 0.00153 0.00070 2.65154 R50 2.04668 -0.00011 0.00004 -0.00019 -0.00015 2.04653 R51 2.69904 0.00002 0.00163 -0.00303 -0.00140 2.69764 A1 1.55817 0.00004 -0.00169 0.00317 0.00148 1.55965 A2 1.89176 0.00099 0.00096 0.00038 0.00133 1.89309 A3 2.10219 0.00236 0.00027 0.00284 0.00311 2.10530 A4 1.90511 -0.00050 -0.00086 0.00087 0.00001 1.90512 A5 2.27589 -0.00187 0.00058 -0.00371 -0.00312 2.27277 A6 1.96748 -0.00037 0.00087 -0.00208 -0.00121 1.96628 A7 1.80045 -0.00064 -0.00309 0.00483 0.00174 1.80219 A8 1.80319 -0.00162 -0.00399 0.00495 0.00096 1.80416 A9 1.87699 -0.00297 -0.00363 -0.00028 -0.00391 1.87308 A10 1.90126 0.00226 0.00113 0.00235 0.00348 1.90475 A11 1.92205 0.00086 0.00270 -0.00154 0.00117 1.92322 A12 1.92251 0.00022 -0.00010 -0.00053 -0.00062 1.92189 A13 1.90216 0.00297 0.00090 0.00478 0.00567 1.90784 A14 1.93792 -0.00333 -0.00107 -0.00467 -0.00574 1.93217 A15 1.94906 -0.00028 -0.00246 0.00353 0.00108 1.95014 A16 1.98423 -0.00018 -0.00313 0.00444 0.00132 1.98555 A17 1.85130 0.00048 0.00215 -0.00103 0.00111 1.85241 A18 1.92229 0.00009 -0.00172 0.00210 0.00040 1.92269 A19 1.88796 0.00010 0.00446 -0.00698 -0.00252 1.88545 A20 1.86316 -0.00018 0.00147 -0.00322 -0.00176 1.86141 A21 1.96059 0.00192 0.00050 0.00228 0.00277 1.96336 A22 1.88244 0.00037 0.00371 -0.00120 0.00249 1.88493 A23 1.87699 -0.00156 -0.00181 -0.00371 -0.00552 1.87148 A24 1.89340 -0.00016 -0.00187 0.00682 0.00494 1.89834 A25 1.94673 -0.00080 -0.00167 -0.00150 -0.00316 1.94357 A26 1.90199 0.00024 0.00138 -0.00294 -0.00155 1.90044 A27 2.15354 0.00035 0.00055 -0.00050 0.00002 2.15356 A28 2.10728 0.00014 -0.00054 0.00125 0.00067 2.10795 A29 2.02223 -0.00048 0.00001 -0.00055 -0.00056 2.02167 A30 1.93135 0.00030 -0.00371 0.00756 0.00385 1.93520 A31 1.93290 0.00006 0.00040 -0.00061 -0.00021 1.93269 A32 1.91414 -0.00002 0.00130 -0.00245 -0.00115 1.91299 A33 1.90042 -0.00020 0.00065 -0.00170 -0.00105 1.89937 A34 1.89596 -0.00014 0.00054 -0.00130 -0.00076 1.89520 A35 1.88815 -0.00002 0.00091 -0.00171 -0.00080 1.88735 A36 1.97586 0.00018 0.00073 -0.00106 -0.00034 1.97553 A37 2.10244 -0.00037 0.00079 -0.00203 -0.00124 2.10120 A38 2.20418 0.00018 -0.00136 0.00276 0.00141 2.20559 A39 2.08492 0.00046 -0.00031 0.00122 0.00090 2.08581 A40 2.03220 -0.00049 0.00032 -0.00129 -0.00099 2.03121 A41 2.16605 0.00003 -0.00000 0.00010 0.00010 2.16615 A42 2.13580 0.00027 -0.00034 0.00106 0.00073 2.13652 A43 2.06134 0.00040 -0.00236 0.00535 0.00298 2.06432 A44 2.08604 -0.00067 0.00269 -0.00642 -0.00373 2.08231 A45 1.99605 0.00012 -0.00033 0.00077 0.00044 1.99649 A46 2.08296 -0.00028 -0.00346 0.00606 0.00261 2.08556 A47 2.20418 0.00016 0.00378 -0.00683 -0.00305 2.20113 A48 2.04380 0.00003 0.00079 -0.00146 -0.00067 2.04314 A49 2.11322 -0.00006 0.00034 -0.00073 -0.00039 2.11283 A50 2.12616 0.00003 -0.00113 0.00219 0.00106 2.12722 A51 2.06542 -0.00007 0.00124 -0.00249 -0.00126 2.06416 A52 2.11970 -0.00009 0.00078 -0.00164 -0.00085 2.11885 A53 2.09806 0.00016 -0.00202 0.00413 0.00211 2.10017 A54 1.92354 0.00133 0.00309 -0.00378 -0.00068 1.92286 A55 2.14767 -0.00058 -0.00063 0.00035 -0.00028 2.14739 A56 2.21196 -0.00074 -0.00246 0.00341 0.00095 2.21291 A57 1.92717 0.00004 0.00043 -0.00081 -0.00038 1.92679 A58 2.10312 -0.00014 0.00029 -0.00081 -0.00051 2.10261 A59 2.25288 0.00011 -0.00072 0.00161 0.00090 2.25377 A60 2.06692 -0.00012 0.00057 -0.00119 -0.00061 2.06631 A61 2.08321 -0.00011 0.00112 -0.00219 -0.00107 2.08214 A62 2.13305 0.00022 -0.00169 0.00338 0.00168 2.13473 A63 2.12040 0.00034 0.00326 -0.00559 -0.00233 2.11807 A64 2.09412 -0.00021 -0.00305 0.00540 0.00235 2.09648 A65 2.06867 -0.00013 -0.00021 0.00018 -0.00002 2.06864 A66 1.99245 0.00142 0.00486 -0.00689 -0.00203 1.99042 A67 2.12883 -0.00067 -0.00198 0.00270 0.00072 2.12954 A68 2.16190 -0.00075 -0.00288 0.00420 0.00132 2.16322 A69 2.11198 0.00007 0.00014 -0.00015 -0.00001 2.11197 A70 2.10069 0.00001 -0.00066 0.00127 0.00061 2.10130 A71 2.07049 -0.00008 0.00051 -0.00111 -0.00060 2.06989 A72 2.11097 0.00012 -0.00086 0.00176 0.00090 2.11187 A73 2.07780 0.00003 -0.00252 0.00482 0.00230 2.08010 A74 2.09442 -0.00015 0.00338 -0.00657 -0.00320 2.09122 A75 2.09270 0.00000 0.00126 -0.00233 -0.00107 2.09163 A76 2.09764 -0.00001 0.00137 -0.00258 -0.00121 2.09643 A77 2.09284 0.00001 -0.00263 0.00492 0.00229 2.09513 A78 2.09327 0.00004 0.00223 -0.00412 -0.00189 2.09138 A79 2.09780 -0.00004 0.00028 -0.00060 -0.00031 2.09749 A80 2.09211 0.00000 -0.00251 0.00471 0.00220 2.09431 A81 2.08878 -0.00010 -0.00257 0.00467 0.00210 2.09088 A82 2.09610 0.00010 0.00086 -0.00146 -0.00060 2.09550 A83 2.09830 -0.00001 0.00171 -0.00321 -0.00149 2.09681 A84 3.14163 -0.00007 -0.00080 0.00014 -0.00066 3.14097 A85 3.14046 0.00004 0.00040 -0.00003 0.00037 3.14083 D1 0.00768 0.00006 0.00060 0.00028 0.00088 0.00856 D2 3.11140 0.00004 0.00532 -0.00860 -0.00328 3.10812 D3 -0.00381 -0.00010 -0.00172 0.00118 -0.00054 -0.00435 D4 3.13314 -0.00005 -0.00091 0.00056 -0.00035 3.13279 D5 -2.76870 0.00159 0.01749 -0.01198 0.00551 -2.76318 D6 -0.68531 0.00142 0.01592 -0.01146 0.00447 -0.68084 D7 1.44390 -0.00071 0.01705 -0.01670 0.00034 1.44425 D8 3.13583 0.00011 -0.00033 0.00190 0.00158 3.13741 D9 -0.00602 0.00020 0.00303 -0.00222 0.00082 -0.00519 D10 -1.02349 -0.00059 0.00063 -0.00503 -0.00440 -1.02789 D11 1.06219 0.00060 0.00106 0.00400 0.00506 1.06725 D12 3.11113 0.00026 0.00366 -0.00202 0.00164 3.11277 D13 2.11842 -0.00071 -0.00355 0.00008 -0.00346 2.11496 D14 -2.07908 0.00048 -0.00312 0.00911 0.00600 -2.07309 D15 -0.03014 0.00014 -0.00052 0.00309 0.00257 -0.02757 D16 0.00261 -0.00026 -0.00324 0.00180 -0.00143 0.00118 D17 -3.13387 -0.00010 -0.00347 0.00452 0.00105 -3.13282 D18 -3.13927 -0.00015 0.00057 -0.00286 -0.00228 -3.14155 D19 0.00744 0.00000 0.00034 -0.00014 0.00020 0.00764 D20 -0.00932 -0.00001 0.00070 -0.00165 -0.00096 -0.01027 D21 -3.11041 0.00002 -0.00439 0.00797 0.00358 -3.10683 D22 0.00642 -0.00007 -0.00211 0.00266 0.00054 0.00696 D23 -3.13414 0.00001 -0.00007 0.00052 0.00045 -3.13369 D24 0.00764 -0.00008 -0.00191 0.00192 0.00002 0.00765 D25 -3.13872 -0.00003 -0.00191 0.00290 0.00099 -3.13773 D26 0.00193 0.00019 0.00192 -0.00058 0.00135 0.00328 D27 3.13817 0.00003 0.00217 -0.00343 -0.00125 3.13692 D28 -0.00618 -0.00007 0.00005 -0.00089 -0.00084 -0.00703 D29 3.14028 -0.00011 0.00004 -0.00189 -0.00184 3.13844 D30 -0.93456 0.00025 0.03358 -0.04482 -0.01123 -0.94579 D31 1.25365 0.00000 0.02680 -0.03554 -0.00874 1.24491 D32 -2.98756 -0.00001 0.02825 -0.03770 -0.00945 -2.99702 D33 -3.00432 -0.00084 0.03441 -0.04718 -0.01277 -3.01709 D34 -0.81611 -0.00109 0.02763 -0.03791 -0.01028 -0.82639 D35 1.22586 -0.00110 0.02908 -0.04007 -0.01099 1.21487 D36 1.14877 0.00123 0.03522 -0.04415 -0.00893 1.13985 D37 -2.94621 0.00098 0.02845 -0.03488 -0.00644 -2.95264 D38 -0.90424 0.00097 0.02990 -0.03704 -0.00715 -0.91138 D39 1.08579 0.00244 0.04035 0.01499 0.05534 1.14113 D40 -0.99348 0.00091 0.03666 0.01060 0.04725 -0.94623 D41 -3.08851 0.00121 0.03718 0.01073 0.04792 -3.04059 D42 3.14061 0.00031 0.03656 0.01574 0.05231 -3.09027 D43 1.06134 -0.00122 0.03287 0.01136 0.04422 1.10555 D44 -1.03369 -0.00092 0.03339 0.01149 0.04488 -0.98880 D45 -1.03379 0.00199 0.03692 0.01833 0.05525 -0.97854 D46 -3.11306 0.00047 0.03323 0.01394 0.04716 -3.06590 D47 1.07510 0.00077 0.03375 0.01407 0.04783 1.12293 D48 3.09651 0.00078 0.06168 0.04526 0.10695 -3.07972 D49 -0.02623 0.00011 0.06006 0.03196 0.09201 0.06578 D50 1.04143 0.00212 0.06398 0.04365 0.10763 1.14905 D51 -2.08131 0.00145 0.06236 0.03034 0.09269 -1.98862 D52 -1.07932 0.00201 0.06420 0.04413 0.10834 -0.97099 D53 2.08112 0.00134 0.06257 0.03082 0.09340 2.17452 D54 1.13723 -0.00032 -0.00700 0.00707 0.00007 1.13730 D55 -0.97194 -0.00031 -0.00563 0.00459 -0.00104 -0.97298 D56 -3.05460 -0.00031 -0.00783 0.00864 0.00081 -3.05379 D57 -1.08484 0.00006 0.00029 -0.00311 -0.00282 -1.08766 D58 3.08917 0.00007 0.00167 -0.00560 -0.00393 3.08524 D59 1.00651 0.00007 -0.00054 -0.00154 -0.00208 1.00443 D60 -3.11512 0.00016 -0.00308 0.00358 0.00050 -3.11462 D61 1.05889 0.00017 -0.00171 0.00110 -0.00061 1.05829 D62 -1.02377 0.00017 -0.00391 0.00515 0.00124 -1.02252 D63 1.92580 0.00029 -0.00007 0.00259 0.00252 1.92832 D64 -1.25898 0.00027 0.00535 -0.00765 -0.00229 -1.26127 D65 -2.15499 -0.00015 -0.00713 0.01245 0.00532 -2.14967 D66 0.94341 -0.00017 -0.00171 0.00222 0.00051 0.94392 D67 -0.10925 -0.00008 -0.00190 0.00344 0.00155 -0.10770 D68 2.98915 -0.00010 0.00353 -0.00679 -0.00326 2.98589 D69 0.00481 0.00071 0.00495 -0.00168 0.00328 0.00809 D70 -3.13023 -0.00027 -0.00003 -0.00722 -0.00724 -3.13747 D71 3.12840 0.00136 0.00649 0.01105 0.01755 -3.13724 D72 -0.00665 0.00037 0.00152 0.00552 0.00703 0.00038 D73 3.13098 0.00018 -0.00049 0.00647 0.00598 3.13696 D74 -0.00578 0.00057 0.00226 0.00799 0.01027 0.00449 D75 0.00688 -0.00045 -0.00200 -0.00588 -0.00788 -0.00100 D76 -3.12988 -0.00006 0.00075 -0.00436 -0.00359 -3.13347 D77 -3.13283 -0.00102 -0.00497 -0.00710 -0.01207 3.13829 D78 0.00812 -0.00083 -0.00407 -0.00560 -0.00966 -0.00154 D79 0.00239 -0.00005 -0.00013 -0.00171 -0.00184 0.00055 D80 -3.13984 0.00013 0.00077 -0.00020 0.00056 -3.13928 D81 -0.00300 0.00022 0.00111 0.00255 0.00366 0.00066 D82 3.14044 0.00023 0.00080 0.00285 0.00365 -3.13909 D83 3.13369 -0.00018 -0.00171 0.00104 -0.00065 3.13304 D84 -0.00605 -0.00017 -0.00202 0.00134 -0.00066 -0.00671 D85 -0.00043 0.00011 0.00252 -0.00239 0.00013 -0.00030 D86 -3.13687 0.00007 0.00163 -0.00169 -0.00007 -3.13694 D87 3.14005 0.00003 0.00030 -0.00007 0.00023 3.14028 D88 0.00361 -0.00002 -0.00060 0.00063 0.00003 0.00364 D89 -3.02150 -0.00006 0.00046 -0.00212 -0.00166 -3.02316 D90 0.12186 -0.00007 0.00015 -0.00170 -0.00156 0.12030 D91 0.12125 0.00003 0.00278 -0.00455 -0.00176 0.11949 D92 -3.01857 0.00002 0.00247 -0.00413 -0.00167 -3.02024 D93 -3.14116 -0.00001 -0.00037 0.00067 0.00031 -3.14085 D94 0.00201 -0.00020 -0.00088 -0.00206 -0.00294 -0.00093 D95 0.00108 -0.00019 -0.00128 -0.00084 -0.00212 -0.00104 D96 -3.13894 -0.00039 -0.00179 -0.00357 -0.00537 3.13888 D97 3.14148 -0.00007 -0.00011 -0.00111 -0.00122 3.14026 D98 -0.00170 0.00013 0.00041 0.00164 0.00205 0.00036 D99 -0.00193 -0.00008 0.00020 -0.00142 -0.00122 -0.00315 D100 3.13807 0.00012 0.00072 0.00133 0.00206 3.14013 D101 -3.13507 -0.00001 0.00009 -0.00029 -0.00019 -3.13526 D102 0.01413 -0.00001 0.00110 -0.00210 -0.00100 0.01313 D103 0.00478 0.00000 0.00040 -0.00069 -0.00029 0.00449 D104 -3.12920 0.00000 0.00142 -0.00251 -0.00109 -3.13030 D105 3.13616 0.00000 -0.00032 0.00064 0.00032 3.13648 D106 -0.00441 0.00001 -0.00063 0.00136 0.00073 -0.00368 D107 -0.00371 -0.00001 -0.00064 0.00105 0.00042 -0.00330 D108 3.13890 0.00001 -0.00094 0.00177 0.00083 3.13973 D109 -0.00259 0.00000 0.00001 -0.00001 0.00000 -0.00259 D110 -3.14028 0.00000 0.00045 -0.00074 -0.00030 -3.14058 D111 3.13152 0.00000 -0.00099 0.00179 0.00080 3.13232 D112 -0.00617 0.00000 -0.00055 0.00105 0.00050 -0.00567 D113 0.00048 0.00001 0.00045 -0.00072 -0.00026 0.00022 D114 -3.13964 -0.00000 -0.00009 0.00013 0.00004 -3.13959 D115 3.14104 -0.00000 0.00076 -0.00143 -0.00067 3.14037 D116 0.00093 -0.00001 0.00021 -0.00058 -0.00037 0.00056 D117 -0.00074 0.00000 -0.00020 0.00036 0.00016 -0.00058 D118 3.14128 0.00001 0.00039 -0.00058 -0.00018 3.14110 D119 3.13696 -0.00000 -0.00062 0.00107 0.00045 3.13741 D120 -0.00421 0.00000 -0.00003 0.00014 0.00011 -0.00410 D121 0.00178 -0.00000 -0.00003 0.00000 -0.00003 0.00175 D122 -3.14023 -0.00001 -0.00062 0.00094 0.00031 -3.13992 D123 -3.14128 0.00000 0.00051 -0.00085 -0.00034 3.14157 D124 -0.00011 -0.00000 -0.00008 0.00009 0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.003333 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.479518 0.001800 NO RMS Displacement 0.079301 0.001200 NO Predicted change in Energy=-6.860044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.774472 -1.683988 2.570615 2 9 0 -3.616534 -1.094270 1.756260 3 9 0 -7.040488 -1.219669 -1.448284 4 8 0 -0.912715 0.313610 -1.281839 5 7 0 -2.171465 2.087779 0.724533 6 7 0 1.567602 -1.005155 0.224077 7 7 0 -1.833814 2.831759 -0.365205 8 7 0 -3.507334 3.824071 0.765053 9 7 0 8.724747 0.893671 -1.642045 10 6 0 -1.589092 -0.191611 -0.141531 11 6 0 -0.883972 -1.541147 0.262293 12 6 0 -1.474739 0.839162 1.017198 13 6 0 -3.070255 -0.470545 -0.480223 14 6 0 -0.819693 -2.526496 -0.918901 15 6 0 0.492671 -1.354286 0.860942 16 6 0 -4.004452 -0.906082 0.460722 17 6 0 -3.551875 -0.297967 -1.783277 18 6 0 2.682306 -0.961545 1.043296 19 6 0 -5.333972 -1.165037 0.172736 20 6 0 -4.878471 -0.544499 -2.127510 21 6 0 -3.171511 2.699767 1.384200 22 6 0 2.438396 -1.300076 2.350587 23 6 0 -5.743749 -0.974858 -1.136539 24 6 0 3.985763 -0.571586 0.475273 25 6 0 -2.665892 3.859049 -0.301047 26 6 0 5.166857 -0.649131 1.233661 27 6 0 4.067790 -0.108367 -0.849404 28 6 0 6.386774 -0.273771 0.695020 29 6 0 5.283241 0.268916 -1.400148 30 6 0 6.453222 0.189582 -0.629669 31 6 0 7.707677 0.578180 -1.189282 32 1 0 -1.505019 -1.986651 1.039979 33 1 0 -0.421780 1.070699 1.177954 34 1 0 -1.893435 0.445457 1.940188 35 1 0 -0.185818 -2.137723 -1.714617 36 1 0 -1.816727 -2.712165 -1.321867 37 1 0 -0.407505 -3.478831 -0.579542 38 1 0 -1.082345 1.271325 -1.342188 39 1 0 -2.859693 0.031097 -2.545736 40 1 0 -6.016897 -1.499308 0.942376 41 1 0 -5.232888 -0.407761 -3.141127 42 1 0 -3.607239 2.305415 2.288942 43 1 0 3.123798 -1.341738 3.182061 44 1 0 -2.659301 4.647669 -1.038063 45 1 0 5.140191 -1.011395 2.253383 46 1 0 3.166259 -0.046110 -1.442815 47 1 0 7.287723 -0.340257 1.291868 48 1 0 5.330781 0.625637 -2.421581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.504650 0.000000 3 F 8.800042 4.691300 0.000000 4 O 4.656007 4.303814 6.318881 0.000000 5 N 5.129599 3.643915 6.274371 2.959334 0.000000 6 N 2.568290 5.406551 8.771660 3.187302 4.878250 7 N 5.984493 4.805455 6.685550 2.833675 1.362000 8 N 7.206430 5.018415 6.543802 4.821322 2.191095 9 N 9.359365 12.954058 15.907432 9.661620 11.214011 10 C 3.894786 2.920090 5.699318 1.418815 2.506959 11 C 2.845908 3.146194 6.397821 2.413565 3.878197 12 C 3.719992 2.978532 6.426115 2.424386 1.459494 13 C 5.055886 2.385228 4.154646 2.431556 2.967200 14 C 3.927837 4.126752 6.378584 2.864713 5.081309 15 C 1.763830 4.213640 7.880300 3.057531 4.354772 16 C 5.281562 1.365399 3.600022 3.752733 3.520318 17 C 6.292433 3.628582 3.623834 2.755111 3.726450 18 C 2.548423 6.340451 10.040286 4.467264 5.741000 19 C 6.582722 2.337125 2.354334 4.883616 4.570201 20 C 7.438184 4.120486 2.364640 4.144724 4.731904 21 C 6.016283 3.838123 6.193055 4.231272 1.345281 22 C 1.721756 6.087508 10.212107 5.198888 5.947472 23 C 7.532135 3.592713 1.355969 5.002015 5.060093 24 C 3.992529 7.727163 11.211526 5.278835 6.711618 25 C 7.127959 5.447164 6.800487 4.075012 2.105628 26 C 4.706530 8.810177 12.511499 6.649496 7.848621 27 C 5.002505 8.173758 11.179780 5.017020 6.799164 28 C 6.083132 10.092849 13.630108 7.585217 8.878133 29 C 6.317420 9.540817 12.413400 6.197246 7.962109 30 C 6.782351 10.427891 13.591774 7.395791 8.934329 31 C 8.205094 11.819944 14.859600 8.624947 10.175413 32 H 2.762342 2.401645 6.117281 3.321575 4.140608 33 H 3.310412 3.902304 7.479987 2.620073 2.073991 34 H 3.471268 2.318115 6.383302 3.370557 2.062120 35 H 4.414889 4.990551 6.921002 2.593205 5.267553 36 H 4.787784 3.915579 5.434262 3.158188 5.230014 37 H 3.813400 4.630332 7.060807 3.889868 5.983253 38 H 5.243250 4.649573 6.458775 0.974492 2.474695 39 H 6.505822 4.510702 4.499763 2.338370 3.924061 40 H 6.986269 2.566750 2.615568 5.855466 5.263268 41 H 8.386962 5.202720 2.606210 4.758280 5.526604 42 H 5.932459 3.441176 6.179019 4.896757 2.134523 43 H 2.451598 6.893926 11.169947 6.241795 6.770586 44 H 8.056255 6.457120 7.334081 4.679109 3.146072 45 H 4.428603 8.771216 12.732426 7.133800 8.087186 46 H 4.950850 7.572252 10.273994 4.097967 6.143466 47 H 6.772241 10.940156 14.614357 8.619669 9.782304 48 H 7.142573 10.023317 12.545946 6.354338 8.265567 6 7 8 9 10 6 N 0.000000 7 N 5.161278 0.000000 8 N 7.026312 2.250074 0.000000 9 N 7.636274 10.810630 12.806451 0.000000 10 C 3.280280 3.041494 4.541723 10.478772 0.000000 11 C 2.509773 4.518657 5.993360 10.093678 1.575283 12 C 3.645049 2.451615 3.620042 10.540592 1.555064 13 C 4.721394 3.528062 4.492824 11.930339 1.544785 14 C 3.052876 5.481416 7.098508 10.164488 2.578365 15 C 1.297292 4.943576 6.544052 8.892994 2.586600 16 C 5.577957 4.400599 4.765929 13.026636 2.589815 17 C 5.544243 3.841594 4.846356 12.335129 2.561086 18 C 1.384048 6.063693 7.828869 6.867603 4.499050 19 C 6.903617 5.339931 5.345899 14.324081 3.882068 20 C 6.877065 4.875938 5.415841 13.687643 3.858582 21 C 6.126298 2.206189 1.326718 12.407300 3.632076 22 C 2.316745 6.534474 8.007653 7.763495 4.864155 23 C 7.436938 5.511159 5.625594 14.597408 4.343350 24 C 2.469532 6.793868 8.692082 5.393328 5.621729 25 C 6.469830 1.323554 1.358608 11.846451 4.194376 26 C 3.755083 7.980122 9.770912 4.827889 6.909654 27 C 2.864878 6.611181 8.686371 4.829039 5.701607 28 C 4.897053 8.851353 10.709369 3.505841 8.020037 29 C 4.250569 7.634903 9.726327 3.506109 7.001797 30 C 5.101525 8.702069 10.694271 2.584661 8.066126 31 C 6.496542 9.838586 11.837724 1.157135 9.387240 32 H 3.327166 5.029883 6.152182 10.960731 2.150628 33 H 3.029306 2.734321 4.155982 9.573020 2.167276 34 H 4.126510 3.318558 3.924365 11.215127 2.198189 35 H 2.848811 5.406714 7.261144 9.412374 2.868994 36 H 4.093593 5.625885 7.066524 11.145727 2.792525 37 H 3.265872 6.473318 8.046692 10.180654 3.520485 38 H 3.828546 1.988506 4.103358 9.818941 1.959222 39 H 5.324154 3.694706 5.076161 11.651607 2.728411 40 H 7.634446 6.161663 5.887929 15.156571 4.742403 41 H 7.611053 5.454717 6.012003 14.098104 4.724568 42 H 6.480935 3.235208 2.153726 13.020122 4.026818 43 H 3.359271 7.387766 8.746395 7.722673 5.880509 44 H 7.170365 2.105160 2.156084 12.002244 5.036641 45 H 4.108713 8.382338 10.018810 5.626072 7.189639 46 H 2.500800 5.868910 8.024327 5.640893 4.932329 47 H 5.856796 9.798470 11.582419 3.492200 8.993029 48 H 4.880626 7.773486 9.924560 3.492638 7.331519 11 12 13 14 15 11 C 0.000000 12 C 2.566079 0.000000 13 C 2.545064 2.550151 0.000000 14 C 1.539566 3.937667 3.079676 0.000000 15 C 1.512760 2.950649 3.908217 2.502842 0.000000 16 C 3.190624 3.123297 1.395634 3.830378 4.537089 17 C 3.584350 3.667454 1.399890 3.630194 4.946318 18 C 3.696518 4.530370 5.971110 4.308513 2.232040 19 C 4.466765 4.429854 2.456236 4.839831 5.870197 20 C 4.760304 4.836228 2.447176 4.675760 6.199659 21 C 4.947410 2.544715 3.679293 6.176500 5.489569 22 C 3.931566 4.654770 6.248747 4.775856 2.451087 23 C 5.088698 5.114068 2.798688 5.167328 6.559484 24 C 4.969882 5.665773 7.121136 5.371946 3.600425 25 C 5.714430 3.503760 4.352125 6.675731 6.205288 26 C 6.192881 6.809748 8.415420 6.633008 4.741749 27 C 5.273393 5.924664 7.156755 5.453408 4.154404 28 C 7.393053 7.946433 9.531805 7.720924 5.994622 29 C 6.638867 7.199933 8.436466 6.729913 5.540476 30 C 7.591142 8.123219 9.547497 7.768914 6.335110 31 C 8.967444 9.447404 10.852023 9.078995 7.745590 32 H 1.090398 2.826067 2.656982 2.144368 2.103023 33 H 2.806029 1.090034 3.484164 4.182696 2.610990 34 H 2.789434 1.087299 2.842948 4.261434 3.177632 35 H 2.179792 4.240988 3.552913 1.089085 2.776261 36 H 2.179651 4.266158 2.702694 1.091298 3.455692 37 H 2.165716 4.725847 4.018693 1.091790 2.720111 38 H 3.244027 2.430522 2.780085 3.830353 3.772041 39 H 3.776301 3.907117 2.135960 3.653693 4.976252 40 H 5.177951 5.109328 3.429992 5.615193 6.511692 41 H 5.637455 5.741965 3.429480 5.376208 7.049432 42 H 5.130257 2.883537 3.957598 6.434908 5.678191 43 H 4.962562 5.530777 7.248282 5.811424 3.508643 44 H 6.568423 4.486872 5.164899 7.407227 7.040215 45 H 6.366759 6.979256 8.670441 6.919475 4.863734 46 H 4.641864 5.326747 6.324621 4.723835 3.763867 47 H 8.323386 8.845746 10.509281 8.683164 6.883799 48 H 7.107833 7.627968 8.691829 7.072646 6.172712 16 17 18 19 20 16 C 0.000000 17 C 2.368578 0.000000 18 C 6.712317 6.877127 0.000000 19 C 1.384781 2.784541 8.065979 0.000000 20 C 2.755648 1.392527 8.209342 2.425630 0.000000 21 C 3.814282 4.377670 6.912930 4.591360 5.076522 22 C 6.725854 7.346863 1.372262 8.072854 8.611666 23 C 2.362441 2.383435 8.703463 1.385021 1.384174 24 C 7.997227 7.873494 1.474354 9.343511 9.238499 25 C 5.007844 4.501417 7.324521 5.708288 5.255731 26 C 9.207408 9.232633 2.511341 10.566889 10.593254 27 C 8.216682 7.679021 2.495954 9.516010 9.047615 28 C 10.413082 10.243012 3.783835 11.766181 11.616613 29 C 9.544878 8.861570 3.774826 10.828453 10.220132 30 C 10.571299 10.083178 4.282956 11.891879 11.453806 31 C 11.920550 11.309199 5.710474 13.227945 12.670904 32 H 2.783942 3.874538 4.310980 4.010991 4.846954 33 H 4.154229 4.521021 3.712614 5.489864 5.779018 34 H 2.910648 4.143344 4.870470 4.189854 5.141656 35 H 4.564100 3.836634 4.149170 5.568817 4.972911 36 H 3.350478 3.008652 5.375869 4.122919 3.836940 37 H 4.543041 4.631840 4.303169 5.494511 5.567410 38 H 4.065746 2.959023 4.984861 5.129053 4.280715 39 H 3.350756 1.081084 6.676844 3.865603 2.140488 40 H 2.152636 3.866360 8.716393 1.081882 3.410553 41 H 3.838059 2.163704 8.970305 3.400790 1.082464 42 H 3.716702 4.833594 7.196044 4.416330 5.407688 43 H 7.642475 8.385025 2.216704 8.978927 9.636568 44 H 5.907617 5.080488 8.020481 6.512100 5.750672 45 H 9.319293 9.610184 2.740072 10.679925 10.944579 46 H 7.468741 6.731469 2.693135 8.724445 8.089183 47 H 11.336851 11.267440 4.653778 12.698028 12.639230 48 H 9.889409 8.953327 4.641006 11.120880 10.280298 21 22 23 24 25 21 C 0.000000 22 C 6.957276 0.000000 23 C 5.145230 8.900185 0.000000 24 C 7.921772 2.538079 9.870358 0.000000 25 C 2.107046 7.726673 5.791192 8.029802 0.000000 26 C 8.986999 3.019230 11.169837 1.405755 9.166841 27 C 8.079732 3.783521 9.853910 1.405727 7.834766 28 C 10.033828 4.402714 12.288031 2.429369 10.001156 29 C 9.227376 4.962145 11.100043 2.430452 8.791234 30 C 10.148506 5.217263 12.262909 2.808670 9.835203 31 C 11.378957 6.619958 13.540885 4.236195 10.916226 32 H 4.985800 4.211841 4.871117 5.698245 6.108861 33 H 3.202720 3.895670 6.153416 4.755765 3.872774 34 H 2.650380 4.688291 5.129177 6.143722 4.156012 35 H 6.474437 4.910604 5.707629 4.964926 6.641553 36 H 6.200584 5.795428 4.298149 6.440550 6.704029 37 H 7.047772 4.629447 5.920780 5.372664 7.682601 38 H 3.719979 5.713519 5.178447 5.690800 3.207477 39 H 4.760612 7.335921 3.363861 7.506663 4.441779 40 H 5.091528 8.574073 2.161375 10.056444 6.441065 41 H 5.863837 9.476483 2.144983 9.903975 5.732468 42 H 1.078857 7.039394 5.201806 8.319869 3.163536 43 H 7.693957 1.078360 9.870070 2.943266 8.526472 44 H 3.150244 8.534936 6.413761 8.584154 1.079425 45 H 9.143992 2.718912 11.399695 2.165136 9.548889 46 H 7.463188 4.061048 8.963516 2.150994 7.111110 47 H 10.892468 5.055503 13.270989 3.409293 10.919982 48 H 9.543320 5.903206 11.263132 3.410891 8.882477 26 27 28 29 30 26 C 0.000000 27 C 2.416513 0.000000 28 C 1.385361 2.791109 0.000000 29 C 2.791649 1.386717 2.429408 0.000000 30 C 2.414575 2.413989 1.404960 1.403135 0.000000 31 C 3.719236 3.719630 2.453814 2.453161 1.427527 32 H 6.807379 6.176885 8.082905 7.557928 8.417679 33 H 5.847545 5.065236 6.956812 6.311635 7.163066 34 H 7.179486 6.604903 8.404141 7.917934 8.737065 35 H 6.289624 4.791665 7.244282 5.983427 7.118308 36 H 7.717336 6.452171 8.792668 7.700812 8.791548 37 H 6.509103 5.609021 7.619654 6.863205 7.780060 38 H 7.026783 5.354463 7.894636 6.444290 7.646085 39 H 8.897868 7.133513 9.802683 8.226561 9.509301 40 H 11.219804 10.336638 12.466522 11.675065 12.681779 41 H 11.285022 9.583540 12.237259 10.680724 11.967848 42 H 9.318139 8.636065 10.443806 9.838565 10.686810 43 H 2.906898 4.320304 4.239449 5.315452 5.287654 44 H 9.719340 8.240706 10.442970 9.076815 10.152803 45 H 1.082488 3.404819 2.127570 3.874010 3.387977 46 H 3.395519 1.081097 3.872194 2.140718 3.394242 47 H 2.144030 3.873860 1.082755 3.411157 2.160885 48 H 3.874622 2.146078 3.411343 1.082975 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.819457 0.000000 33 H 8.481419 3.246511 0.000000 34 H 10.099136 2.622288 1.771354 0.000000 35 H 8.364171 3.057926 4.326270 4.790237 0.000000 36 H 10.077610 2.490351 4.743947 4.540646 1.773161 37 H 9.093256 2.460485 4.877214 4.894596 1.770907 38 H 8.818635 4.058051 2.612989 3.480505 3.544584 39 H 10.668110 4.331720 4.570564 4.607479 3.541772 40 H 14.043641 4.539171 6.161636 4.666978 6.439617 41 H 13.124024 5.819926 6.632274 6.140007 5.522736 42 H 11.962805 4.939744 3.592487 2.553076 6.890289 43 H 6.618661 5.141048 4.733648 5.468906 5.963606 44 H 11.138126 7.047328 4.765705 5.207218 7.253785 45 H 4.579376 6.825122 6.035494 7.189743 6.736469 46 H 4.591132 5.634785 4.581453 6.106295 3.960447 47 H 2.678805 8.949099 7.838381 9.237496 8.253705 48 H 2.677769 8.095345 6.800492 8.440781 6.210380 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 4.050669 4.858088 0.000000 39 H 3.179798 4.711554 2.479044 0.000000 40 H 4.923337 6.140035 6.102904 4.947424 0.000000 41 H 4.504457 6.267177 4.825196 2.485788 4.298970 42 H 6.435836 7.205831 4.541975 5.394948 4.700597 43 H 6.824384 5.584525 6.707351 8.396100 9.412402 44 H 7.413342 8.445167 3.738848 4.860656 7.278799 45 H 8.004607 6.700047 7.540484 9.387038 11.244439 46 H 5.652665 5.029971 4.449314 6.126540 9.598503 47 H 9.764659 8.518765 8.921519 10.855190 13.359583 48 H 7.964745 7.291618 6.535304 8.212963 12.025032 41 42 43 44 45 41 H 0.000000 42 H 6.284084 0.000000 43 H 10.520894 7.707545 0.000000 44 H 6.050092 4.177763 9.334167 0.000000 45 H 11.707514 9.355214 2.244417 10.182864 0.000000 46 H 8.576755 8.083066 4.803116 7.492165 4.300008 47 H 13.282383 11.255840 4.681246 11.368874 2.446800 48 H 10.638457 10.242016 6.335782 9.051645 4.956964 46 47 48 46 H 0.000000 47 H 4.954945 0.000000 48 H 2.468681 4.307235 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): 0.2695220 0.0613331 0.0585138 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 3070.4810820420 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.02D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.005168 0.016118 0.003006 Rot= 0.999999 -0.000792 -0.000090 0.000793 Ang= -0.13 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= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 425. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2634 2200. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3557 234. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82245467 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 -0.000388695 -0.000111042 0.000028637 2 9 0.000297517 -0.000455982 -0.000137725 3 9 -0.000113498 -0.000083725 0.000033358 4 8 0.000227186 -0.000220413 0.000373044 5 7 0.000590932 0.000790558 -0.001147051 6 7 0.000530479 0.000291288 0.000176919 7 7 0.001337811 -0.001662782 -0.001257492 8 7 -0.001396244 0.000948981 0.000926698 9 7 -0.000491200 -0.000155539 0.000207953 10 6 -0.000138680 -0.000001601 0.000158878 11 6 -0.000258842 0.000962665 -0.000755776 12 6 0.000524169 -0.000165816 -0.000324987 13 6 -0.000166715 0.000554873 -0.000076824 14 6 0.000090756 0.000197589 0.000107884 15 6 0.000460477 0.000333202 0.000044159 16 6 0.000332953 0.000035412 0.000078546 17 6 0.000373122 -0.000217080 0.000344605 18 6 -0.000368609 -0.000142996 -0.000819351 19 6 -0.000432091 -0.000063392 -0.000380250 20 6 -0.000388303 -0.000134968 0.000126818 21 6 0.000257820 0.001728864 -0.001867599 22 6 -0.000308314 0.000010124 0.000322007 23 6 0.000250146 0.000120049 0.000051055 24 6 -0.000125938 0.000154235 -0.000468715 25 6 -0.000452908 -0.002393592 0.002937358 26 6 -0.000269739 0.000136948 -0.000454221 27 6 -0.000410373 -0.000485152 0.001019817 28 6 -0.000313022 0.000168902 -0.000600073 29 6 0.000402398 -0.000126475 0.000694749 30 6 0.000080689 -0.000019416 0.000123472 31 6 0.001045654 0.000298287 -0.000417711 32 1 -0.000774496 -0.000126758 0.000563813 33 1 0.000285675 -0.000152120 -0.000131549 34 1 -0.000033479 -0.000024956 0.000069637 35 1 0.000102996 0.000175512 -0.000042824 36 1 0.000041063 -0.000002999 0.000029130 37 1 0.000171084 -0.000071966 -0.000047528 38 1 -0.000166512 -0.000240712 0.000355207 39 1 0.000199247 0.000021499 0.000027903 40 1 0.000051133 0.000037947 -0.000094702 41 1 0.000026408 0.000001532 0.000154373 42 1 -0.000251521 0.000227611 -0.000049816 43 1 -0.000188845 0.000045653 -0.000075412 44 1 -0.000052536 -0.000103958 0.000249735 45 1 -0.000016928 -0.000050739 0.000023119 46 1 -0.000434578 -0.000081652 0.000023170 47 1 0.000112037 0.000082504 -0.000218477 48 1 0.000150314 -0.000028404 0.000116036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937358 RMS 0.000565084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002620562 RMS 0.000468167 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= -4.68D-04 DEPred=-6.86D-04 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.5227D-01 8.7441D-01 Trust test= 6.83D-01 RLast= 2.91D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00228 0.00250 0.00288 0.00618 0.00755 Eigenvalues --- 0.00927 0.01106 0.01172 0.01399 0.01571 Eigenvalues --- 0.01599 0.01630 0.01695 0.01696 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02137 0.02141 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02207 0.02227 0.02237 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02439 Eigenvalues --- 0.02490 0.02521 0.02573 0.03555 0.04624 Eigenvalues --- 0.04819 0.04959 0.05388 0.05466 0.05628 Eigenvalues --- 0.05856 0.06361 0.06894 0.09390 0.12827 Eigenvalues --- 0.14407 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 0.16962 Eigenvalues --- 0.17170 0.18421 0.19273 0.21782 0.22118 Eigenvalues --- 0.22538 0.22729 0.23259 0.23644 0.23867 Eigenvalues --- 0.23939 0.24346 0.24621 0.24811 0.24986 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25347 0.26272 0.27208 0.28208 0.28283 Eigenvalues --- 0.28599 0.30148 0.31534 0.31963 0.34567 Eigenvalues --- 0.34619 0.34736 0.34839 0.34979 0.35096 Eigenvalues --- 0.35300 0.35568 0.35625 0.35636 0.35723 Eigenvalues --- 0.35786 0.35799 0.35834 0.36072 0.36135 Eigenvalues --- 0.36252 0.37225 0.40840 0.41395 0.41938 Eigenvalues --- 0.42230 0.42725 0.43157 0.44977 0.45270 Eigenvalues --- 0.46342 0.46441 0.46635 0.47054 0.47396 Eigenvalues --- 0.47644 0.48016 0.48206 0.48881 0.50705 Eigenvalues --- 0.50938 0.52412 0.52687 0.54134 0.58259 Eigenvalues --- 0.60782 0.65233 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.31673926D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39057 0.20636 0.40307 Iteration 1 RMS(Cart)= 0.03496758 RMS(Int)= 0.00022348 Iteration 2 RMS(Cart)= 0.00041344 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33316 -0.00021 0.00263 -0.00300 -0.00038 3.33278 R2 3.25365 0.00002 0.00272 -0.00261 0.00012 3.25377 R3 2.58023 0.00002 0.00164 -0.00163 0.00000 2.58023 R4 2.56241 0.00012 -0.00487 0.00498 0.00011 2.56252 R5 2.68117 -0.00072 -0.00415 0.00319 -0.00096 2.68022 R6 1.84152 -0.00023 -0.00041 0.00033 -0.00009 1.84144 R7 2.57381 -0.00173 -0.00192 0.00023 -0.00170 2.57211 R8 2.75804 -0.00036 -0.00199 0.00175 -0.00024 2.75780 R9 2.54221 0.00094 0.00328 -0.00229 0.00099 2.54320 R10 2.45153 -0.00041 -0.00280 0.00244 -0.00036 2.45117 R11 2.61547 -0.00110 -0.00215 0.00088 -0.00127 2.61420 R12 2.50115 0.00054 0.00114 -0.00060 0.00054 2.50170 R13 2.50713 -0.00175 -0.00418 0.00256 -0.00161 2.50552 R14 2.56740 -0.00050 -0.00173 0.00106 -0.00067 2.56672 R15 2.18667 -0.00056 -0.00098 0.00075 -0.00023 2.18643 R16 2.97685 -0.00186 -0.00118 -0.00264 -0.00382 2.97303 R17 2.93865 -0.00094 -0.00120 -0.00053 -0.00172 2.93692 R18 2.91922 -0.00041 -0.00106 0.00054 -0.00052 2.91870 R19 2.90936 -0.00021 -0.00060 0.00023 -0.00037 2.90898 R20 2.85870 -0.00055 -0.00135 0.00034 -0.00100 2.85770 R21 2.06055 0.00090 0.00196 -0.00086 0.00110 2.06165 R22 2.05987 0.00022 0.00049 -0.00014 0.00035 2.06022 R23 2.05470 0.00008 0.00059 -0.00030 0.00029 2.05499 R24 2.63737 -0.00024 -0.00092 0.00075 -0.00017 2.63720 R25 2.64541 -0.00053 -0.00072 0.00013 -0.00059 2.64482 R26 2.05807 0.00015 -0.00028 0.00054 0.00026 2.05834 R27 2.06225 -0.00005 0.00026 -0.00033 -0.00007 2.06218 R28 2.06318 0.00011 0.00031 -0.00013 0.00018 2.06337 R29 2.61686 0.00032 0.00006 0.00032 0.00037 2.61723 R30 2.63149 0.00030 -0.00019 0.00053 0.00035 2.63184 R31 2.04295 0.00011 0.00047 -0.00032 0.00014 2.04310 R32 2.59320 0.00050 0.00030 0.00028 0.00058 2.59378 R33 2.78612 -0.00029 -0.00018 -0.00028 -0.00047 2.78565 R34 2.61731 -0.00031 0.00052 -0.00089 -0.00037 2.61694 R35 2.04446 -0.00011 -0.00018 0.00001 -0.00017 2.04429 R36 2.61571 -0.00020 0.00050 -0.00077 -0.00027 2.61544 R37 2.04556 -0.00015 -0.00015 -0.00009 -0.00023 2.04533 R38 2.03874 -0.00003 0.00038 -0.00043 -0.00005 2.03870 R39 2.03781 -0.00018 -0.00026 -0.00001 -0.00027 2.03753 R40 2.65649 -0.00026 -0.00156 0.00124 -0.00032 2.65617 R41 2.65644 -0.00121 -0.00186 0.00037 -0.00149 2.65495 R42 2.03982 -0.00024 -0.00027 -0.00011 -0.00038 2.03943 R43 2.61795 0.00040 0.00048 -0.00002 0.00047 2.61842 R44 2.04561 0.00004 0.00071 -0.00065 0.00006 2.04567 R45 2.62051 0.00056 0.00061 0.00003 0.00064 2.62115 R46 2.04298 0.00034 0.00076 -0.00022 0.00053 2.04351 R47 2.65499 -0.00065 -0.00139 0.00060 -0.00079 2.65420 R48 2.04611 -0.00003 0.00020 -0.00025 -0.00005 2.04606 R49 2.65154 -0.00036 -0.00101 0.00057 -0.00044 2.65110 R50 2.04653 -0.00011 0.00012 -0.00030 -0.00018 2.04635 R51 2.69764 0.00061 0.00200 -0.00119 0.00081 2.69845 A1 1.55965 -0.00049 -0.00209 0.00120 -0.00090 1.55875 A2 1.89309 -0.00073 -0.00014 -0.00165 -0.00179 1.89131 A3 2.10530 -0.00081 -0.00171 0.00079 -0.00092 2.10438 A4 1.90512 0.00046 -0.00061 0.00131 0.00070 1.90582 A5 2.27277 0.00035 0.00231 -0.00210 0.00022 2.27298 A6 1.96628 -0.00014 0.00135 -0.00189 -0.00054 1.96573 A7 1.80219 -0.00206 -0.00324 -0.00122 -0.00446 1.79773 A8 1.80416 -0.00219 -0.00340 -0.00210 -0.00549 1.79866 A9 1.87308 0.00023 -0.00017 -0.00187 -0.00205 1.87103 A10 1.90475 -0.00056 -0.00133 -0.00042 -0.00175 1.90300 A11 1.92322 0.00015 0.00119 0.00104 0.00223 1.92545 A12 1.92189 -0.00024 0.00031 -0.00175 -0.00145 1.92044 A13 1.90784 -0.00031 -0.00282 0.00403 0.00120 1.90904 A14 1.93217 0.00071 0.00274 -0.00105 0.00169 1.93387 A15 1.95014 0.00037 -0.00240 0.00241 0.00003 1.95017 A16 1.98555 -0.00059 -0.00301 -0.00031 -0.00331 1.98224 A17 1.85241 -0.00008 0.00083 -0.00031 0.00051 1.85292 A18 1.92269 0.00001 -0.00146 0.00058 -0.00085 1.92184 A19 1.88545 0.00011 0.00468 -0.00164 0.00303 1.88848 A20 1.86141 0.00021 0.00211 -0.00106 0.00105 1.86245 A21 1.96336 -0.00109 -0.00133 -0.00067 -0.00199 1.96136 A22 1.88493 0.00043 0.00110 0.00018 0.00129 1.88621 A23 1.87148 0.00039 0.00209 -0.00169 0.00040 1.87188 A24 1.89834 -0.00012 -0.00433 0.00293 -0.00139 1.89696 A25 1.94357 0.00051 0.00075 0.00044 0.00119 1.94476 A26 1.90044 -0.00009 0.00191 -0.00130 0.00062 1.90105 A27 2.15356 -0.00018 0.00038 -0.00063 -0.00024 2.15332 A28 2.10795 0.00004 -0.00079 0.00086 0.00008 2.10803 A29 2.02167 0.00014 0.00035 -0.00022 0.00014 2.02180 A30 1.93520 -0.00024 -0.00496 0.00399 -0.00097 1.93423 A31 1.93269 0.00004 0.00041 -0.00013 0.00029 1.93298 A32 1.91299 0.00011 0.00162 -0.00115 0.00047 1.91346 A33 1.89937 0.00008 0.00110 -0.00104 0.00007 1.89944 A34 1.89520 0.00001 0.00084 -0.00109 -0.00025 1.89495 A35 1.88735 0.00000 0.00113 -0.00072 0.00041 1.88776 A36 1.97553 0.00057 0.00072 0.00041 0.00113 1.97666 A37 2.10120 -0.00022 0.00131 -0.00174 -0.00042 2.10079 A38 2.20559 -0.00035 -0.00181 0.00119 -0.00061 2.20497 A39 2.08581 -0.00020 -0.00077 0.00047 -0.00030 2.08552 A40 2.03121 0.00027 0.00083 -0.00043 0.00040 2.03161 A41 2.16615 -0.00007 -0.00006 -0.00004 -0.00010 2.16605 A42 2.13652 -0.00009 -0.00068 0.00055 -0.00014 2.13638 A43 2.06432 -0.00012 -0.00348 0.00314 -0.00034 2.06398 A44 2.08231 0.00021 0.00417 -0.00370 0.00047 2.08278 A45 1.99649 0.00002 -0.00050 0.00055 0.00005 1.99654 A46 2.08556 -0.00103 -0.00402 0.00174 -0.00229 2.08328 A47 2.20113 0.00101 0.00452 -0.00229 0.00223 2.20337 A48 2.04314 -0.00001 0.00096 -0.00092 0.00004 2.04318 A49 2.11283 0.00003 0.00048 -0.00041 0.00007 2.11290 A50 2.12722 -0.00002 -0.00144 0.00133 -0.00012 2.12710 A51 2.06416 0.00007 0.00164 -0.00147 0.00017 2.06433 A52 2.11885 -0.00001 0.00107 -0.00109 -0.00001 2.11884 A53 2.10017 -0.00005 -0.00271 0.00256 -0.00015 2.10002 A54 1.92286 0.00117 0.00259 0.00037 0.00296 1.92582 A55 2.14739 -0.00024 -0.00027 -0.00008 -0.00035 2.14703 A56 2.21291 -0.00093 -0.00231 -0.00031 -0.00262 2.21029 A57 1.92679 0.00004 0.00053 -0.00028 0.00026 1.92705 A58 2.10261 -0.00010 0.00052 -0.00094 -0.00042 2.10219 A59 2.25377 0.00007 -0.00105 0.00122 0.00017 2.25394 A60 2.06631 -0.00007 0.00078 -0.00092 -0.00014 2.06616 A61 2.08214 0.00011 0.00144 -0.00118 0.00026 2.08240 A62 2.13473 -0.00004 -0.00222 0.00210 -0.00011 2.13462 A63 2.11807 0.00107 0.00371 -0.00133 0.00239 2.12045 A64 2.09648 -0.00087 -0.00358 0.00168 -0.00190 2.09457 A65 2.06864 -0.00020 -0.00013 -0.00036 -0.00048 2.06816 A66 1.99042 0.00262 0.00466 0.00165 0.00631 1.99673 A67 2.12954 -0.00120 -0.00183 -0.00094 -0.00277 2.12677 A68 2.16322 -0.00142 -0.00283 -0.00070 -0.00353 2.15969 A69 2.11197 0.00012 0.00011 0.00017 0.00027 2.11224 A70 2.10130 -0.00008 -0.00084 0.00062 -0.00021 2.10109 A71 2.06989 -0.00004 0.00073 -0.00079 -0.00006 2.06983 A72 2.11187 -0.00001 -0.00115 0.00106 -0.00009 2.11178 A73 2.08010 -0.00028 -0.00317 0.00224 -0.00093 2.07917 A74 2.09122 0.00029 0.00433 -0.00330 0.00102 2.09224 A75 2.09163 0.00026 0.00154 -0.00090 0.00064 2.09227 A76 2.09643 0.00013 0.00171 -0.00113 0.00057 2.09700 A77 2.09513 -0.00039 -0.00325 0.00203 -0.00122 2.09391 A78 2.09138 0.00047 0.00272 -0.00160 0.00112 2.09250 A79 2.09749 -0.00008 0.00039 -0.00040 -0.00001 2.09748 A80 2.09431 -0.00039 -0.00311 0.00200 -0.00111 2.09321 A81 2.09088 -0.00065 -0.00309 0.00163 -0.00146 2.08942 A82 2.09550 0.00028 0.00097 -0.00035 0.00062 2.09612 A83 2.09681 0.00038 0.00212 -0.00128 0.00083 2.09764 A84 3.14097 0.00001 -0.00016 0.00028 0.00012 3.14109 A85 3.14083 0.00001 0.00006 0.00050 0.00056 3.14139 D1 0.00856 0.00003 -0.00011 0.00114 0.00103 0.00959 D2 3.10812 0.00008 0.00575 -0.00212 0.00361 3.11173 D3 -0.00435 -0.00008 -0.00088 -0.00166 -0.00254 -0.00689 D4 3.13279 -0.00004 -0.00043 -0.00098 -0.00141 3.13138 D5 -2.76318 0.00012 0.00895 -0.00289 0.00606 -2.75712 D6 -0.68084 -0.00035 0.00849 -0.00629 0.00220 -0.67864 D7 1.44425 0.00027 0.01179 -0.00721 0.00458 1.44883 D8 3.13741 0.00005 -0.00119 0.00209 0.00089 3.13830 D9 -0.00519 0.00016 0.00163 0.00299 0.00463 -0.00057 D10 -1.02789 0.00047 0.00312 0.00814 0.01127 -1.01662 D11 1.06725 -0.00007 -0.00234 0.01151 0.00917 1.07642 D12 3.11277 0.00025 0.00158 0.00919 0.01077 3.12354 D13 2.11496 0.00034 -0.00039 0.00702 0.00664 2.12159 D14 -2.07309 -0.00020 -0.00585 0.01039 0.00454 -2.06855 D15 -0.02757 0.00012 -0.00193 0.00807 0.00614 -0.02143 D16 0.00118 -0.00015 -0.00141 -0.00314 -0.00456 -0.00338 D17 -3.13282 -0.00011 -0.00308 -0.00018 -0.00327 -3.13608 D18 -3.14155 -0.00002 0.00179 -0.00212 -0.00034 3.14129 D19 0.00764 0.00001 0.00012 0.00084 0.00095 0.00859 D20 -0.01027 0.00003 0.00107 -0.00027 0.00080 -0.00947 D21 -3.10683 -0.00004 -0.00527 0.00331 -0.00197 -3.10880 D22 0.00696 -0.00009 -0.00182 -0.00107 -0.00289 0.00407 D23 -3.13369 -0.00002 -0.00033 0.00011 -0.00021 -3.13391 D24 0.00765 -0.00011 -0.00135 -0.00194 -0.00329 0.00436 D25 -3.13773 -0.00008 -0.00195 0.00006 -0.00189 -3.13961 D26 0.00328 0.00006 0.00053 0.00183 0.00235 0.00563 D27 3.13692 0.00004 0.00229 -0.00127 0.00102 3.13794 D28 -0.00703 0.00003 0.00055 0.00013 0.00068 -0.00635 D29 3.13844 -0.00000 0.00115 -0.00191 -0.00076 3.13768 D30 -0.94579 0.00004 0.03048 -0.00047 0.03002 -0.91576 D31 1.24491 -0.00012 0.02420 0.00206 0.02625 1.27116 D32 -2.99702 -0.00024 0.02565 0.00040 0.02605 -2.97097 D33 -3.01709 0.00071 0.03201 0.00212 0.03413 -2.98297 D34 -0.82639 0.00055 0.02572 0.00464 0.03035 -0.79604 D35 1.21487 0.00043 0.02717 0.00298 0.03015 1.24502 D36 1.13985 0.00019 0.03024 0.00193 0.03217 1.17202 D37 -2.95264 0.00003 0.02395 0.00446 0.02840 -2.92424 D38 -0.91138 -0.00009 0.02540 0.00280 0.02820 -0.88318 D39 1.14113 -0.00001 -0.00532 0.01498 0.00965 1.15078 D40 -0.94623 0.00022 -0.00299 0.01321 0.01022 -0.93601 D41 -3.04059 0.00009 -0.00303 0.01265 0.00962 -3.03097 D42 -3.09027 -0.00020 -0.00614 0.01144 0.00529 -3.08498 D43 1.10555 0.00003 -0.00381 0.00966 0.00586 1.11141 D44 -0.98880 -0.00010 -0.00385 0.00910 0.00526 -0.98354 D45 -0.97854 -0.00029 -0.00768 0.01463 0.00695 -0.97159 D46 -3.06590 -0.00006 -0.00535 0.01286 0.00751 -3.05839 D47 1.12293 -0.00018 -0.00539 0.01230 0.00691 1.12984 D48 -3.07972 -0.00034 -0.02176 -0.00795 -0.02971 -3.10943 D49 0.06578 -0.00010 -0.01380 -0.01083 -0.02463 0.04116 D50 1.14905 -0.00053 -0.02055 -0.00870 -0.02925 1.11981 D51 -1.98862 -0.00029 -0.01259 -0.01158 -0.02417 -2.01279 D52 -0.97099 -0.00048 -0.02083 -0.00849 -0.02932 -1.00030 D53 2.17452 -0.00024 -0.01287 -0.01136 -0.02424 2.15029 D54 1.13730 -0.00025 -0.00497 -0.00464 -0.00961 1.12769 D55 -0.97298 -0.00021 -0.00333 -0.00591 -0.00924 -0.98222 D56 -3.05379 -0.00032 -0.00601 -0.00422 -0.01023 -3.06402 D57 -1.08766 0.00024 0.00192 -0.00653 -0.00461 -1.09227 D58 3.08524 0.00028 0.00357 -0.00780 -0.00424 3.08101 D59 1.00443 0.00017 0.00089 -0.00611 -0.00522 0.99921 D60 -3.11462 -0.00007 -0.00248 -0.00465 -0.00712 -3.12174 D61 1.05829 -0.00004 -0.00083 -0.00592 -0.00675 1.05153 D62 -1.02252 -0.00014 -0.00351 -0.00423 -0.00774 -1.03026 D63 1.92832 -0.00019 -0.00158 -0.00161 -0.00319 1.92513 D64 -1.26127 -0.00010 0.00516 -0.00536 -0.00020 -1.26147 D65 -2.14967 -0.00015 -0.00826 0.00186 -0.00640 -2.15607 D66 0.94392 -0.00007 -0.00151 -0.00189 -0.00341 0.94052 D67 -0.10770 0.00011 -0.00228 -0.00037 -0.00265 -0.11036 D68 2.98589 0.00019 0.00447 -0.00413 0.00034 2.98623 D69 0.00809 -0.00021 0.00148 -0.00252 -0.00104 0.00705 D70 -3.13747 0.00010 0.00439 -0.00207 0.00232 -3.13515 D71 -3.13724 -0.00044 -0.00612 0.00023 -0.00589 3.14006 D72 0.00038 -0.00013 -0.00322 0.00068 -0.00253 -0.00215 D73 3.13696 -0.00006 -0.00399 0.00239 -0.00161 3.13535 D74 0.00449 -0.00011 -0.00466 0.00302 -0.00164 0.00284 D75 -0.00100 0.00017 0.00339 -0.00028 0.00311 0.00211 D76 -3.13347 0.00011 0.00272 0.00036 0.00307 -3.13040 D77 3.13829 0.00031 0.00385 -0.00014 0.00371 -3.14119 D78 -0.00154 0.00025 0.00302 -0.00027 0.00276 0.00122 D79 0.00055 0.00001 0.00103 -0.00058 0.00045 0.00100 D80 -3.13928 -0.00005 0.00020 -0.00071 -0.00051 -3.13978 D81 0.00066 -0.00009 -0.00145 -0.00018 -0.00163 -0.00097 D82 -3.13909 -0.00006 -0.00166 0.00077 -0.00089 -3.13998 D83 3.13304 -0.00003 -0.00080 -0.00080 -0.00160 3.13144 D84 -0.00671 -0.00001 -0.00102 0.00016 -0.00086 -0.00757 D85 -0.00030 0.00011 0.00170 0.00189 0.00360 0.00329 D86 -3.13694 0.00008 0.00119 0.00115 0.00233 -3.13461 D87 3.14028 0.00003 0.00006 0.00063 0.00070 3.14098 D88 0.00364 -0.00001 -0.00044 -0.00012 -0.00056 0.00308 D89 -3.02316 -0.00005 0.00134 -0.00331 -0.00197 -3.02513 D90 0.12030 -0.00007 0.00105 -0.00376 -0.00271 0.11758 D91 0.11949 0.00004 0.00304 -0.00198 0.00105 0.12054 D92 -3.02024 0.00001 0.00275 -0.00244 0.00031 -3.01993 D93 -3.14085 -0.00003 -0.00045 -0.00030 -0.00075 3.14158 D94 -0.00093 0.00008 0.00117 0.00006 0.00123 0.00030 D95 -0.00104 0.00004 0.00039 -0.00018 0.00021 -0.00083 D96 3.13888 0.00014 0.00201 0.00018 0.00219 3.14107 D97 3.14026 0.00007 0.00067 0.00067 0.00134 -3.14158 D98 0.00036 -0.00004 -0.00096 0.00031 -0.00066 -0.00030 D99 -0.00315 0.00004 0.00088 -0.00028 0.00061 -0.00255 D100 3.14013 -0.00007 -0.00075 -0.00064 -0.00139 3.13874 D101 -3.13526 -0.00001 0.00018 -0.00063 -0.00044 -3.13571 D102 0.01313 0.00000 0.00139 -0.00136 0.00003 0.01316 D103 0.00449 0.00001 0.00046 -0.00018 0.00028 0.00477 D104 -3.13030 0.00003 0.00166 -0.00091 0.00075 -3.12954 D105 3.13648 0.00001 -0.00042 0.00071 0.00029 3.13677 D106 -0.00368 0.00001 -0.00089 0.00120 0.00032 -0.00336 D107 -0.00330 -0.00002 -0.00070 0.00027 -0.00043 -0.00373 D108 3.13973 -0.00002 -0.00117 0.00076 -0.00041 3.13932 D109 -0.00259 -0.00000 0.00000 -0.00006 -0.00005 -0.00264 D110 -3.14058 0.00001 0.00050 -0.00020 0.00029 -3.14029 D111 3.13232 -0.00002 -0.00118 0.00067 -0.00052 3.13180 D112 -0.00567 -0.00001 -0.00069 0.00052 -0.00017 -0.00584 D113 0.00022 0.00001 0.00048 -0.00013 0.00035 0.00057 D114 -3.13959 -0.00001 -0.00009 -0.00007 -0.00016 -3.13976 D115 3.14037 0.00001 0.00094 -0.00062 0.00032 3.14069 D116 0.00056 -0.00001 0.00037 -0.00057 -0.00019 0.00036 D117 -0.00058 -0.00000 -0.00024 0.00020 -0.00004 -0.00061 D118 3.14110 0.00002 0.00039 0.00012 0.00050 -3.14158 D119 3.13741 -0.00001 -0.00071 0.00034 -0.00038 3.13704 D120 -0.00410 0.00001 -0.00009 0.00026 0.00016 -0.00393 D121 0.00175 -0.00001 -0.00000 -0.00011 -0.00011 0.00164 D122 -3.13992 -0.00003 -0.00063 -0.00003 -0.00065 -3.14058 D123 3.14157 0.00002 0.00057 -0.00016 0.00040 -3.14121 D124 -0.00010 -0.00000 -0.00006 -0.00008 -0.00014 -0.00024 Item Value Threshold Converged? Maximum Force 0.002621 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.140340 0.001800 NO RMS Displacement 0.034934 0.001200 NO Predicted change in Energy=-1.170979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750893 -1.697328 2.558159 2 9 0 -3.575403 -1.142199 1.755021 3 9 0 -7.065620 -1.199351 -1.379575 4 8 0 -0.922168 0.288048 -1.317541 5 7 0 -2.140933 2.082647 0.695879 6 7 0 1.562468 -1.010946 0.219478 7 7 0 -1.831808 2.808746 -0.413094 8 7 0 -3.468757 3.827041 0.755977 9 7 0 8.718184 0.917475 -1.606475 10 6 0 -1.587301 -0.203017 -0.165128 11 6 0 -0.886877 -1.553330 0.236374 12 6 0 -1.443042 0.833702 0.983693 13 6 0 -3.075766 -0.471102 -0.478352 14 6 0 -0.808318 -2.529855 -0.951010 15 6 0 0.483889 -1.365462 0.846737 16 6 0 -3.990894 -0.924452 0.472731 17 6 0 -3.582827 -0.275406 -1.768083 18 6 0 2.669401 -0.965436 1.047946 19 6 0 -5.326515 -1.176660 0.206886 20 6 0 -4.916816 -0.513490 -2.089686 21 6 0 -3.120267 2.707647 1.375195 22 6 0 2.414781 -1.304671 2.353331 23 6 0 -5.762602 -0.960826 -1.089644 24 6 0 3.974710 -0.569400 0.489098 25 6 0 -2.656583 3.841135 -0.332610 26 6 0 5.152489 -0.640345 1.252952 27 6 0 4.061201 -0.107078 -0.834769 28 6 0 6.373337 -0.259013 0.720008 29 6 0 5.277874 0.276249 -1.379458 30 6 0 6.444832 0.203835 -0.604152 31 6 0 7.700521 0.598032 -1.158154 32 1 0 -1.514361 -2.003568 1.006949 33 1 0 -0.385279 1.060672 1.118605 34 1 0 -1.843170 0.448770 1.918721 35 1 0 -0.173059 -2.129636 -1.740112 36 1 0 -1.801439 -2.720623 -1.361093 37 1 0 -0.389732 -3.481231 -0.616515 38 1 0 -1.081072 1.247533 -1.378233 39 1 0 -2.904953 0.065313 -2.538346 40 1 0 -5.993862 -1.526008 0.983338 41 1 0 -5.291370 -0.358052 -3.093184 42 1 0 -3.532974 2.325918 2.295973 43 1 0 3.092433 -1.343364 3.191090 44 1 0 -2.667143 4.621212 -1.078324 45 1 0 5.122773 -1.002571 2.272637 46 1 0 3.161709 -0.050375 -1.432331 47 1 0 7.272015 -0.320600 1.320747 48 1 0 5.329003 0.632235 -2.400874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435091 0.000000 3 F 8.766504 4.691543 0.000000 4 O 4.664965 4.304172 6.321250 0.000000 5 N 5.110671 3.684986 6.271488 2.959702 0.000000 6 N 2.568892 5.364032 8.777036 3.197378 4.848964 7 N 5.983594 4.832268 6.662710 2.828320 1.361102 8 N 7.181362 5.069794 6.539313 4.827946 2.193089 9 N 9.362643 12.910235 15.926735 9.665197 11.161491 10 C 3.887983 2.919176 5.699082 1.418309 2.504417 11 C 2.844944 3.115043 6.396363 2.409683 3.873517 12 C 3.701136 3.007673 6.428975 2.421719 1.459367 13 C 5.036601 2.384945 4.154693 2.432804 2.962156 14 C 3.929186 4.111563 6.411531 2.843920 5.075755 15 C 1.763630 4.165654 7.872683 3.065158 4.336116 16 C 5.237451 1.365400 3.600075 3.753972 3.537626 17 C 6.286442 3.628175 3.624149 2.756733 3.702781 18 C 2.548938 6.287191 10.035846 4.479522 5.705618 19 C 6.537160 2.337585 2.354115 4.885440 4.583681 20 C 7.424747 4.120248 2.364745 4.146792 4.712200 21 C 5.982398 3.895219 6.198322 4.235200 1.345804 22 C 1.721818 6.022182 10.189390 5.210305 5.914018 23 C 7.501634 3.592890 1.356027 5.004141 5.056413 24 C 3.993273 7.676904 11.215063 5.289478 6.669123 25 C 7.116320 5.480516 6.778070 4.074642 2.101420 26 C 4.711139 8.756713 12.510990 6.661142 7.805064 27 C 4.999899 8.129957 11.193569 5.022266 6.753091 28 C 6.087646 10.041349 13.634443 7.594424 8.830445 29 C 6.316121 9.498287 12.431380 6.200362 7.912572 30 C 6.784951 10.381840 13.605238 7.401939 8.884558 31 C 8.208348 11.775459 14.876777 8.629731 10.124017 32 H 2.762500 2.355730 6.095796 3.317446 4.145661 33 H 3.312064 3.928683 7.481681 2.611514 2.074958 34 H 3.426921 2.357670 6.392889 3.368600 2.062415 35 H 4.417659 4.976638 6.964395 2.566111 5.248801 36 H 4.787699 3.917721 5.479617 3.134823 5.236200 37 H 3.816004 4.609094 7.096246 3.870709 5.978781 38 H 5.246283 4.663667 6.465451 0.974446 2.474401 39 H 6.515096 4.510055 4.500364 2.339105 3.887618 40 H 6.928285 2.567441 2.615095 5.857211 5.286784 41 H 8.380947 5.202358 2.606185 4.760282 5.499025 42 H 5.882752 3.510309 6.198125 4.901705 2.134774 43 H 2.451266 6.823694 11.139917 6.253501 6.734371 44 H 8.051765 6.486115 7.301801 4.677443 3.141497 45 H 4.435938 8.714682 12.725341 7.148174 8.047743 46 H 4.944542 7.532594 10.291802 4.099483 6.098941 47 H 6.778761 10.887152 14.616145 8.629927 9.734970 48 H 7.139885 9.985415 12.570777 6.353677 8.215444 6 7 8 9 10 6 N 0.000000 7 N 5.148913 0.000000 8 N 7.000512 2.254607 0.000000 9 N 7.632639 10.784405 12.750227 0.000000 10 C 3.274403 3.031829 4.541991 10.465945 0.000000 11 C 2.508736 4.510257 5.990366 10.087525 1.573259 12 C 3.608302 2.450092 3.621527 10.486491 1.554152 13 C 4.721400 3.508432 4.489102 11.928875 1.544509 14 C 3.049222 5.462376 7.099427 10.152239 2.576548 15 C 1.297101 4.936967 6.526387 8.890088 2.581662 16 C 5.559807 4.402625 4.788480 13.009091 2.589323 17 C 5.564663 3.796586 4.818087 12.359771 2.560630 18 C 1.383377 6.053096 7.792950 6.868702 4.491364 19 C 6.890988 5.336742 5.365611 14.315280 3.881765 20 C 6.896436 4.833786 5.388402 13.718395 3.858237 21 C 6.090289 2.206427 1.325865 12.338719 3.632429 22 C 2.316472 6.527391 7.968816 7.768583 4.855197 23 C 7.441302 5.488036 5.620650 14.611239 4.343057 24 C 2.467097 6.778014 8.648995 5.394698 5.612327 25 C 6.453517 1.323842 1.358252 11.813375 4.186476 26 C 3.754153 7.965699 9.722676 4.828799 6.901230 27 C 2.858684 6.588429 8.643381 4.830397 5.688866 28 C 4.894936 8.832864 10.656639 3.506416 8.009892 29 C 4.244726 7.608875 9.678417 3.506913 6.988198 30 C 5.098189 8.678988 10.642219 2.584969 8.054404 31 C 6.493255 9.813647 11.783173 1.157011 9.375042 32 H 3.327504 5.027490 6.154563 10.957529 2.149667 33 H 2.982240 2.737574 4.158381 9.503663 2.165581 34 H 4.076343 3.317676 3.925203 11.144007 2.198345 35 H 2.846667 5.375876 7.250799 9.399837 2.862257 36 H 4.091097 5.610129 7.080525 11.133662 2.795447 37 H 3.257649 6.456375 8.048289 10.162813 3.519177 38 H 3.826449 1.983050 4.112147 9.807468 1.957546 39 H 5.359270 3.632460 5.032001 11.691530 2.727704 40 H 7.612286 6.169506 5.923089 15.136778 4.742053 41 H 7.640360 5.401858 5.971010 14.145843 4.724159 42 H 6.435063 3.235140 2.151530 12.934593 4.029663 43 H 3.358835 7.380942 8.701269 7.731564 5.870648 44 H 7.162060 2.103651 2.153590 11.984251 5.027243 45 H 4.109903 8.372902 9.971951 5.626816 7.183807 46 H 2.491734 5.843683 7.986622 5.642824 4.917540 47 H 5.855620 9.781544 11.527622 3.491828 8.983826 48 H 4.873712 7.743752 9.877909 3.492703 7.316520 11 12 13 14 15 11 C 0.000000 12 C 2.562368 0.000000 13 C 2.544266 2.550662 0.000000 14 C 1.539368 3.931853 3.098902 0.000000 15 C 1.512229 2.927139 3.902164 2.501501 0.000000 16 C 3.175890 3.137473 1.395544 3.838378 4.511990 17 C 3.594313 3.658015 1.399576 3.667158 4.956176 18 C 3.694778 4.489233 5.964973 4.305551 2.230913 19 C 4.455686 4.441435 2.456264 4.856538 5.848576 20 C 4.767834 4.829875 2.446970 4.716150 6.206130 21 C 4.943771 2.545197 3.679954 6.179625 5.464377 22 C 3.929922 4.618587 6.233729 4.775784 2.449871 23 C 5.087444 5.116411 2.798677 5.198654 6.552248 24 C 4.966590 5.618305 7.117221 5.366065 3.598257 25 C 5.705774 3.499998 4.335014 6.662433 6.193713 26 C 6.192004 6.763605 8.410128 6.630152 4.742008 27 C 5.265212 5.872696 7.155127 5.440181 4.148271 28 C 7.390526 7.896793 9.527151 7.715258 5.993821 29 C 6.630416 7.146044 8.435273 6.715617 5.534750 30 C 7.586044 8.070721 9.545321 7.758966 6.332504 31 C 8.961945 9.394029 10.850509 9.067906 7.743040 32 H 1.090979 2.838261 2.644344 2.146876 2.103770 33 H 2.804094 1.090219 3.483579 4.165832 2.591427 34 H 2.784456 1.087452 2.848054 4.263623 3.139393 35 H 2.179027 4.220585 3.573301 1.089225 2.776208 36 H 2.179655 4.273136 2.731938 1.091260 3.454518 37 H 2.165957 4.721098 4.036675 1.091887 2.716762 38 H 3.238750 2.425072 2.782499 3.811243 3.771914 39 H 3.793641 3.890034 2.135532 3.694646 4.999015 40 H 5.161396 5.126227 3.429963 5.624881 6.481180 41 H 5.649266 5.731565 3.429144 5.422489 7.063389 42 H 5.127607 2.883853 3.966011 6.445556 5.644623 43 H 4.960780 5.493883 7.229961 5.812109 3.507276 44 H 6.559173 4.482808 5.143793 7.389804 7.033856 45 H 6.369113 6.938531 8.664090 6.921152 4.866634 46 H 4.629741 5.274704 6.324017 4.705381 3.754242 47 H 8.322439 8.797626 10.504094 8.679485 6.884408 48 H 7.097107 7.573406 8.692157 7.054617 6.165461 16 17 18 19 20 16 C 0.000000 17 C 2.368338 0.000000 18 C 6.685214 6.891772 0.000000 19 C 1.384978 2.784459 8.042803 0.000000 20 C 2.755395 1.392710 8.221903 2.425262 0.000000 21 C 3.842470 4.358069 6.864319 4.617393 5.060505 22 C 6.686846 7.349608 1.372567 8.034381 8.609221 23 C 2.362474 2.383590 8.698736 1.384827 1.384034 24 C 7.973530 7.892887 1.474105 9.325298 9.258104 25 C 5.013959 4.456952 7.305831 5.709454 5.211404 26 C 9.181009 9.250167 2.512655 10.544734 10.610384 27 C 8.198408 7.702633 2.493692 9.505696 9.074402 28 C 10.388515 10.262362 3.784933 11.746996 11.637298 29 C 9.527977 8.886358 3.773354 10.820374 10.249869 30 C 10.551639 10.106352 4.283748 11.879737 11.480784 31 C 11.902391 11.333527 5.711696 13.218038 12.700410 32 H 2.753743 3.868578 4.310831 3.982009 4.835927 33 H 4.166333 4.510254 3.666222 5.500245 5.771131 34 H 2.930758 4.140454 4.808485 4.207860 5.142040 35 H 4.574386 3.881425 4.148279 5.590802 5.023680 36 H 3.373848 3.052551 5.373320 4.155543 3.886883 37 H 4.548839 4.668969 4.296272 5.510069 5.610010 38 H 4.075617 2.954675 4.984940 5.139368 4.280222 39 H 3.350446 1.081160 6.708007 3.865587 2.141005 40 H 2.152782 3.866189 8.681622 1.081792 3.410088 41 H 3.837681 2.163757 8.993985 3.400267 1.082339 42 H 3.754838 4.825550 7.131623 4.455236 5.404745 43 H 7.598585 8.384094 2.216946 8.933753 9.629297 44 H 5.908678 5.029028 8.013137 6.506869 5.696407 45 H 9.290033 9.625158 2.742313 10.652946 10.957300 46 H 7.453389 6.756636 2.689141 8.718113 8.118446 47 H 11.310919 11.285854 4.655565 12.676611 12.658430 48 H 9.876303 8.980253 4.639008 11.118119 10.314375 21 22 23 24 25 21 C 0.000000 22 C 6.905954 0.000000 23 C 5.149277 8.879297 0.000000 24 C 7.865297 2.539560 9.872228 0.000000 25 C 2.101522 7.707940 5.768820 8.006376 0.000000 26 C 8.925385 3.024435 11.168245 1.405585 9.142170 27 C 8.023720 3.782711 9.864124 1.404937 7.808275 28 C 9.967891 4.408096 12.290176 2.429624 9.972897 29 C 9.166710 4.962894 11.113346 2.429992 8.761273 30 C 10.083551 5.221455 12.272473 2.809731 9.805072 31 C 11.311842 6.624941 13.553244 4.237688 10.884339 32 H 4.991000 4.211812 4.850832 5.696920 6.104067 33 H 3.202892 3.867782 6.154545 4.697118 3.872443 34 H 2.651211 4.625321 5.138012 6.076859 4.151900 35 H 6.464555 4.912612 5.747366 4.960615 6.618085 36 H 6.220345 5.794685 4.342970 6.435438 6.696694 37 H 7.051591 4.628465 5.953488 5.361855 7.670479 38 H 3.724461 5.714832 5.184290 5.687627 3.209725 39 H 4.726953 7.355606 3.364203 7.543079 4.379930 40 H 5.131758 8.522392 2.161056 10.026555 6.455647 41 H 5.837689 9.483954 2.144661 9.936682 5.674156 42 H 1.078832 6.968520 5.218844 8.246999 3.158068 43 H 7.635824 1.078216 9.842900 2.945877 8.505685 44 H 3.144329 8.527502 6.382879 8.573999 1.079222 45 H 9.083988 2.725985 11.392896 2.164878 9.527181 46 H 7.412969 4.057388 8.977176 2.149941 7.085602 47 H 10.824637 5.062345 13.271063 3.409657 10.891771 48 H 9.484524 5.903114 11.281883 3.410275 8.851233 26 27 28 29 30 26 C 0.000000 27 C 2.415339 0.000000 28 C 1.385609 2.790411 0.000000 29 C 2.790242 1.387054 2.427819 0.000000 30 C 2.414875 2.414860 1.404542 1.402902 0.000000 31 C 3.720144 3.721076 2.454269 2.453923 1.427958 32 H 6.809242 6.170533 8.083414 7.551619 8.415284 33 H 5.794687 4.995047 6.897779 6.239146 7.095948 34 H 7.111166 6.538522 8.333599 7.849650 8.666940 35 H 6.287916 4.779052 7.239249 5.969173 7.108585 36 H 7.714785 6.440355 8.787347 7.687538 8.782163 37 H 6.502442 5.589574 7.609737 6.842696 7.764736 38 H 7.024564 5.345399 7.889265 6.432696 7.637259 39 H 8.932764 7.173506 9.839143 8.267174 9.548757 40 H 11.184733 10.316160 12.434720 11.656885 12.658341 41 H 11.315599 9.624656 12.272557 10.726048 12.010389 42 H 9.237094 8.566943 10.358598 9.764271 10.605215 43 H 2.914523 4.321395 4.248105 5.318759 5.294927 44 H 9.709041 8.227190 10.429807 9.060501 10.137363 45 H 1.082519 3.403648 2.127779 3.872626 3.388092 46 H 3.394409 1.081379 3.871776 2.141875 3.395497 47 H 2.144579 3.873134 1.082728 3.409389 2.159745 48 H 3.873120 2.146297 3.409525 1.082881 2.157965 31 32 33 34 35 31 C 0.000000 32 H 9.816824 0.000000 33 H 8.412956 3.267546 0.000000 34 H 10.028533 2.636931 1.772020 0.000000 35 H 8.352970 3.059628 4.288982 4.777500 0.000000 36 H 10.066871 2.490824 4.738418 4.561137 1.773285 37 H 9.076670 2.466558 4.862051 4.897428 1.770939 38 H 8.808328 4.055427 2.598701 3.476883 3.515781 39 H 10.708164 4.333951 4.551130 4.597811 3.594193 40 H 14.022612 4.504948 6.177816 4.690729 6.454711 41 H 13.169953 5.812453 6.619794 6.136793 5.582689 42 H 11.878889 4.947811 3.590964 2.553712 6.887015 43 H 6.627172 5.140904 4.708404 5.402856 5.966441 44 H 11.121187 7.040239 4.765589 5.202929 7.227196 45 H 4.580070 6.830484 5.993948 7.124326 6.739308 46 H 4.593083 5.624116 4.508085 6.043799 3.941920 47 H 2.678144 8.951605 7.783504 9.167121 8.250491 48 H 2.677614 8.086553 6.724829 8.374522 6.191706 36 37 38 39 40 36 H 0.000000 37 H 1.768003 0.000000 38 H 4.033049 4.839356 0.000000 39 H 3.219489 4.753708 2.463747 0.000000 40 H 4.949735 6.147251 6.115967 4.947315 0.000000 41 H 4.556479 6.317767 4.821367 2.486377 4.298330 42 H 6.468379 7.217031 4.546926 5.373583 4.755662 43 H 6.824163 5.585141 6.708919 8.413052 9.352449 44 H 7.398104 8.429083 3.739957 4.790035 7.287374 45 H 8.006273 6.699154 7.541851 9.419678 11.203387 46 H 5.636323 5.004904 4.437193 6.167742 9.583185 47 H 9.761144 8.511459 8.917263 10.890923 13.324802 48 H 7.947704 7.266944 6.520233 8.254594 12.013250 41 42 43 44 45 41 H 0.000000 42 H 6.272055 0.000000 43 H 10.523835 7.626329 0.000000 44 H 5.978236 4.171800 9.326134 0.000000 45 H 11.732938 9.273692 2.254324 10.175395 0.000000 46 H 8.620188 8.022831 4.801317 7.478273 4.298749 47 H 13.316262 11.167046 4.691815 11.356227 2.447533 48 H 10.688886 10.171705 6.338398 9.033240 4.955484 46 47 48 46 H 0.000000 47 H 4.954500 0.000000 48 H 2.470059 4.305073 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): 0.2709876 0.0615896 0.0585874 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 3073.0752014600 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.97D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.002884 -0.003593 0.003750 Rot= 1.000000 0.000082 -0.000010 -0.000003 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= 42819852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1641 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3335 2902. Error on total polarization charges = 0.01974 SCF Done: E(RB3LYP) = -1795.82256602 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000201730 0.000084064 -0.000143532 2 9 0.000169370 0.000160205 -0.000045123 3 9 -0.000093135 -0.000022434 0.000015269 4 8 0.000102396 0.000351476 0.000019208 5 7 -0.000127526 -0.000103780 -0.000248888 6 7 0.000193798 0.000022831 0.000141399 7 7 0.000295118 -0.000117010 0.000143815 8 7 -0.000037032 -0.000080720 -0.000103205 9 7 -0.000281983 -0.000074707 0.000128380 10 6 0.000068512 -0.000234812 0.000323104 11 6 -0.000060609 0.000202362 -0.000337533 12 6 -0.000245073 0.000029453 -0.000164620 13 6 0.000098436 0.000072152 -0.000325959 14 6 0.000030694 0.000107718 0.000044877 15 6 0.000204997 -0.000127603 0.000130578 16 6 0.000175503 -0.000060712 0.000189702 17 6 0.000235502 -0.000033032 0.000227041 18 6 -0.000133897 0.000159691 -0.000245835 19 6 -0.000175171 0.000006857 -0.000146083 20 6 -0.000233168 -0.000085348 0.000043097 21 6 0.000420119 0.000364887 -0.000091014 22 6 0.000007384 -0.000115446 0.000116740 23 6 0.000206589 0.000065748 -0.000023417 24 6 0.000026243 0.000037266 -0.000158525 25 6 -0.000218872 -0.000125825 0.000164571 26 6 -0.000095768 0.000082839 -0.000226087 27 6 -0.000157181 -0.000156434 0.000325035 28 6 -0.000210282 0.000044017 -0.000224913 29 6 0.000168138 -0.000070498 0.000325300 30 6 0.000015705 0.000005178 0.000022541 31 6 0.000519206 0.000133137 -0.000225737 32 1 -0.000078655 -0.000124372 0.000101914 33 1 0.000042488 -0.000071656 -0.000004819 34 1 -0.000149390 -0.000153249 0.000148213 35 1 -0.000022626 0.000062735 0.000089385 36 1 -0.000131926 0.000043368 -0.000033486 37 1 0.000026132 -0.000050503 -0.000003132 38 1 -0.000284728 -0.000204546 0.000003515 39 1 0.000090826 -0.000015177 -0.000011935 40 1 0.000026144 0.000006728 -0.000034422 41 1 0.000012748 0.000001079 0.000065285 42 1 -0.000097530 -0.000027193 0.000020937 43 1 -0.000019868 -0.000000124 -0.000042277 44 1 -0.000015816 0.000051139 0.000024218 45 1 -0.000027298 -0.000037612 0.000059074 46 1 -0.000153458 -0.000037421 0.000022961 47 1 0.000057506 0.000035118 -0.000079199 48 1 0.000059166 0.000000169 0.000023581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519206 RMS 0.000152011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501838 RMS 0.000123860 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= -1.11D-04 DEPred=-1.17D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.2426D-01 3.5986D-01 Trust test= 9.51D-01 RLast= 1.20D-01 DXMaxT set to 3.60D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00234 0.00250 0.00393 0.00617 0.00773 Eigenvalues --- 0.00922 0.01104 0.01173 0.01413 0.01571 Eigenvalues --- 0.01586 0.01655 0.01695 0.01696 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 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 0.02350 0.02450 Eigenvalues --- 0.02494 0.02526 0.02660 0.03575 0.04617 Eigenvalues --- 0.04825 0.04942 0.05387 0.05477 0.05629 Eigenvalues --- 0.05857 0.06569 0.06880 0.09411 0.12829 Eigenvalues --- 0.14678 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16025 0.17018 Eigenvalues --- 0.17089 0.18511 0.19199 0.21917 0.22203 Eigenvalues --- 0.22529 0.22710 0.23125 0.23648 0.23869 Eigenvalues --- 0.23961 0.24066 0.24691 0.24762 0.24877 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25382 0.26153 0.26885 0.27317 0.28250 Eigenvalues --- 0.28585 0.29036 0.31317 0.32052 0.34564 Eigenvalues --- 0.34629 0.34682 0.34751 0.34958 0.35151 Eigenvalues --- 0.35241 0.35581 0.35619 0.35636 0.35717 Eigenvalues --- 0.35756 0.35792 0.35803 0.36079 0.36131 Eigenvalues --- 0.36231 0.37250 0.40886 0.41397 0.41965 Eigenvalues --- 0.42274 0.42724 0.43221 0.44975 0.45041 Eigenvalues --- 0.46082 0.46406 0.46645 0.46930 0.47303 Eigenvalues --- 0.47571 0.47897 0.48196 0.48551 0.50673 Eigenvalues --- 0.50786 0.52432 0.52644 0.53954 0.57744 Eigenvalues --- 0.60730 0.65249 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.47337778D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.01429 0.32661 0.21918 0.46850 Iteration 1 RMS(Cart)= 0.01399773 RMS(Int)= 0.00004110 Iteration 2 RMS(Cart)= 0.00008987 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33278 -0.00019 0.00339 -0.00358 -0.00019 3.33259 R2 3.25377 0.00011 0.00300 -0.00282 0.00018 3.25395 R3 2.58023 -0.00002 0.00187 -0.00185 0.00002 2.58025 R4 2.56252 0.00009 -0.00569 0.00566 -0.00003 2.56249 R5 2.68022 -0.00005 -0.00379 0.00360 -0.00019 2.68003 R6 1.84144 -0.00016 -0.00038 0.00028 -0.00010 1.84134 R7 2.57211 -0.00015 -0.00049 0.00024 -0.00025 2.57186 R8 2.75780 -0.00011 -0.00202 0.00189 -0.00013 2.75767 R9 2.54320 -0.00007 0.00276 -0.00267 0.00010 2.54330 R10 2.45117 -0.00012 -0.00284 0.00271 -0.00014 2.45102 R11 2.61420 -0.00035 -0.00118 0.00081 -0.00037 2.61384 R12 2.50170 0.00010 0.00076 -0.00064 0.00012 2.50182 R13 2.50552 -0.00014 -0.00316 0.00288 -0.00028 2.50525 R14 2.56672 -0.00019 -0.00131 0.00112 -0.00020 2.56653 R15 2.18643 -0.00032 -0.00089 0.00078 -0.00011 2.18632 R16 2.97303 -0.00035 0.00251 -0.00325 -0.00074 2.97229 R17 2.93692 -0.00026 0.00038 -0.00082 -0.00045 2.93647 R18 2.91870 -0.00050 -0.00068 0.00009 -0.00059 2.91811 R19 2.90898 -0.00019 -0.00031 0.00007 -0.00024 2.90874 R20 2.85770 -0.00004 -0.00053 0.00039 -0.00015 2.85755 R21 2.06165 0.00017 0.00112 -0.00086 0.00026 2.06191 R22 2.06022 0.00003 0.00021 -0.00015 0.00006 2.06027 R23 2.05499 0.00024 0.00039 -0.00014 0.00025 2.05523 R24 2.63720 -0.00021 -0.00087 0.00071 -0.00017 2.63703 R25 2.64482 -0.00031 -0.00023 -0.00004 -0.00027 2.64455 R26 2.05834 -0.00006 -0.00059 0.00055 -0.00003 2.05830 R27 2.06218 0.00012 0.00037 -0.00026 0.00011 2.06229 R28 2.06337 0.00005 0.00018 -0.00011 0.00007 2.06343 R29 2.61723 0.00010 -0.00031 0.00040 0.00009 2.61732 R30 2.63184 0.00017 -0.00056 0.00070 0.00013 2.63197 R31 2.04310 0.00006 0.00039 -0.00032 0.00007 2.04317 R32 2.59378 0.00015 -0.00024 0.00038 0.00015 2.59392 R33 2.78565 -0.00009 0.00026 -0.00038 -0.00011 2.78554 R34 2.61694 -0.00007 0.00096 -0.00102 -0.00006 2.61688 R35 2.04429 -0.00004 -0.00003 -0.00002 -0.00005 2.04424 R36 2.61544 -0.00008 0.00084 -0.00090 -0.00006 2.61539 R37 2.04533 -0.00006 0.00007 -0.00014 -0.00008 2.04525 R38 2.03870 0.00006 0.00049 -0.00043 0.00006 2.03875 R39 2.03753 -0.00004 -0.00003 -0.00004 -0.00006 2.03747 R40 2.65617 -0.00016 -0.00147 0.00131 -0.00016 2.65601 R41 2.65495 -0.00042 -0.00062 0.00018 -0.00044 2.65451 R42 2.03943 0.00002 0.00008 -0.00009 -0.00002 2.03942 R43 2.61842 0.00011 0.00008 0.00003 0.00011 2.61854 R44 2.04567 0.00007 0.00076 -0.00068 0.00008 2.04574 R45 2.62115 0.00021 0.00005 0.00014 0.00019 2.62135 R46 2.04351 0.00011 0.00033 -0.00018 0.00015 2.04366 R47 2.65420 -0.00023 -0.00079 0.00055 -0.00024 2.65396 R48 2.04606 0.00000 0.00028 -0.00028 0.00000 2.04606 R49 2.65110 -0.00017 -0.00071 0.00055 -0.00016 2.65094 R50 2.04635 -0.00002 0.00032 -0.00035 -0.00003 2.04632 R51 2.69845 0.00026 0.00147 -0.00118 0.00029 2.69874 A1 1.55875 -0.00009 -0.00149 0.00131 -0.00018 1.55856 A2 1.89131 -0.00030 0.00168 -0.00237 -0.00069 1.89061 A3 2.10438 -0.00026 -0.00099 0.00061 -0.00038 2.10400 A4 1.90582 -0.00000 -0.00142 0.00144 0.00003 1.90584 A5 2.27298 0.00026 0.00240 -0.00205 0.00035 2.27334 A6 1.96573 0.00006 0.00209 -0.00209 0.00000 1.96573 A7 1.79773 -0.00009 0.00080 -0.00130 -0.00050 1.79723 A8 1.79866 -0.00007 0.00164 -0.00226 -0.00061 1.79805 A9 1.87103 0.00007 0.00180 -0.00172 0.00008 1.87111 A10 1.90300 -0.00010 0.00031 -0.00056 -0.00025 1.90275 A11 1.92545 0.00001 -0.00086 0.00088 0.00002 1.92547 A12 1.92044 0.00017 0.00182 -0.00148 0.00034 1.92078 A13 1.90904 -0.00014 -0.00439 0.00423 -0.00016 1.90888 A14 1.93387 -0.00001 0.00135 -0.00137 -0.00002 1.93384 A15 1.95017 -0.00020 -0.00280 0.00226 -0.00053 1.94965 A16 1.98224 -0.00003 -0.00012 -0.00038 -0.00049 1.98176 A17 1.85292 0.00010 0.00047 -0.00007 0.00039 1.85332 A18 1.92184 0.00015 -0.00082 0.00080 -0.00000 1.92184 A19 1.88848 0.00000 0.00231 -0.00193 0.00038 1.88886 A20 1.86245 -0.00002 0.00135 -0.00100 0.00035 1.86280 A21 1.96136 -0.00017 0.00053 -0.00094 -0.00040 1.96096 A22 1.88621 -0.00004 0.00002 -0.00035 -0.00033 1.88589 A23 1.87188 0.00023 0.00191 -0.00105 0.00086 1.87274 A24 1.89696 -0.00001 -0.00352 0.00295 -0.00056 1.89639 A25 1.94476 -0.00001 -0.00039 0.00062 0.00023 1.94499 A26 1.90105 0.00001 0.00157 -0.00136 0.00021 1.90126 A27 2.15332 -0.00048 0.00068 -0.00128 -0.00059 2.15273 A28 2.10803 0.00027 -0.00099 0.00130 0.00033 2.10836 A29 2.02180 0.00021 0.00026 -0.00000 0.00026 2.02206 A30 1.93423 -0.00014 -0.00470 0.00422 -0.00048 1.93375 A31 1.93298 -0.00006 0.00018 -0.00028 -0.00010 1.93288 A32 1.91346 0.00007 0.00138 -0.00112 0.00026 1.91372 A33 1.89944 0.00007 0.00119 -0.00114 0.00005 1.89949 A34 1.89495 0.00004 0.00122 -0.00113 0.00008 1.89503 A35 1.88776 0.00003 0.00087 -0.00067 0.00020 1.88797 A36 1.97666 0.00010 -0.00032 0.00054 0.00022 1.97687 A37 2.10079 0.00003 0.00192 -0.00187 0.00006 2.10085 A38 2.20497 -0.00013 -0.00146 0.00124 -0.00021 2.20477 A39 2.08552 -0.00024 -0.00057 0.00025 -0.00032 2.08520 A40 2.03161 0.00031 0.00053 -0.00011 0.00042 2.03203 A41 2.16605 -0.00007 0.00003 -0.00014 -0.00010 2.16595 A42 2.13638 -0.00012 -0.00064 0.00045 -0.00019 2.13619 A43 2.06398 0.00000 -0.00364 0.00353 -0.00011 2.06387 A44 2.08278 0.00012 0.00429 -0.00399 0.00030 2.08308 A45 1.99654 -0.00003 -0.00062 0.00059 -0.00003 1.99650 A46 2.08328 -0.00031 -0.00230 0.00167 -0.00064 2.08264 A47 2.20337 0.00034 0.00293 -0.00226 0.00067 2.20404 A48 2.04318 -0.00004 0.00106 -0.00109 -0.00003 2.04315 A49 2.11290 0.00002 0.00048 -0.00043 0.00004 2.11295 A50 2.12710 0.00002 -0.00154 0.00152 -0.00002 2.12708 A51 2.06433 0.00000 0.00171 -0.00165 0.00006 2.06439 A52 2.11884 0.00001 0.00124 -0.00122 0.00002 2.11886 A53 2.10002 -0.00001 -0.00295 0.00287 -0.00008 2.09994 A54 1.92582 0.00008 -0.00000 0.00039 0.00039 1.92621 A55 2.14703 0.00000 0.00004 -0.00004 -0.00000 2.14703 A56 2.21029 -0.00008 -0.00001 -0.00036 -0.00037 2.20992 A57 1.92705 -0.00005 0.00035 -0.00035 0.00001 1.92706 A58 2.10219 0.00003 0.00102 -0.00102 0.00000 2.10219 A59 2.25394 0.00001 -0.00137 0.00136 -0.00001 2.25393 A60 2.06616 -0.00006 0.00104 -0.00111 -0.00008 2.06609 A61 2.08240 0.00003 0.00139 -0.00131 0.00007 2.08248 A62 2.13462 0.00003 -0.00243 0.00243 0.00000 2.13462 A63 2.12045 0.00033 0.00185 -0.00118 0.00066 2.12112 A64 2.09457 -0.00027 -0.00219 0.00165 -0.00054 2.09404 A65 2.06816 -0.00006 0.00034 -0.00047 -0.00013 2.06803 A66 1.99673 0.00008 -0.00102 0.00172 0.00070 1.99742 A67 2.12677 0.00001 0.00070 -0.00092 -0.00022 2.12655 A68 2.15969 -0.00008 0.00032 -0.00080 -0.00048 2.15921 A69 2.11224 0.00004 -0.00015 0.00022 0.00007 2.11231 A70 2.10109 -0.00005 -0.00075 0.00064 -0.00011 2.10098 A71 2.06983 0.00001 0.00089 -0.00085 0.00004 2.06987 A72 2.11178 -0.00002 -0.00123 0.00116 -0.00006 2.11171 A73 2.07917 -0.00011 -0.00270 0.00237 -0.00033 2.07883 A74 2.09224 0.00013 0.00393 -0.00353 0.00040 2.09264 A75 2.09227 0.00013 0.00112 -0.00087 0.00024 2.09251 A76 2.09700 0.00004 0.00137 -0.00118 0.00019 2.09719 A77 2.09391 -0.00017 -0.00249 0.00205 -0.00044 2.09347 A78 2.09250 0.00018 0.00199 -0.00161 0.00038 2.09288 A79 2.09748 -0.00003 0.00046 -0.00046 0.00000 2.09748 A80 2.09321 -0.00015 -0.00245 0.00206 -0.00039 2.09282 A81 2.08942 -0.00027 -0.00207 0.00157 -0.00050 2.08892 A82 2.09612 0.00011 0.00048 -0.00027 0.00021 2.09633 A83 2.09764 0.00015 0.00158 -0.00129 0.00029 2.09793 A84 3.14109 -0.00000 -0.00032 0.00023 -0.00009 3.14100 A85 3.14139 -0.00002 -0.00049 0.00013 -0.00036 3.14103 D1 0.00959 -0.00003 -0.00116 0.00053 -0.00063 0.00896 D2 3.11173 0.00003 0.00295 -0.00174 0.00120 3.11292 D3 -0.00689 0.00004 0.00154 -0.00102 0.00052 -0.00637 D4 3.13138 0.00001 0.00092 -0.00083 0.00010 3.13148 D5 -2.75712 -0.00026 0.00437 -0.00702 -0.00264 -2.75976 D6 -0.67864 -0.00007 0.00773 -0.01006 -0.00233 -0.68098 D7 1.44883 -0.00014 0.00906 -0.01157 -0.00251 1.44632 D8 3.13830 -0.00006 -0.00225 0.00166 -0.00060 3.13770 D9 -0.00057 -0.00011 -0.00278 0.00151 -0.00127 -0.00183 D10 -1.01662 0.00003 -0.00789 0.00903 0.00114 -1.01548 D11 1.07642 -0.00011 -0.01191 0.01189 -0.00002 1.07640 D12 3.12354 0.00000 -0.00905 0.00957 0.00051 3.12405 D13 2.12159 0.00010 -0.00725 0.00922 0.00197 2.12357 D14 -2.06855 -0.00004 -0.01128 0.01209 0.00081 -2.06774 D15 -0.02143 0.00007 -0.00842 0.00976 0.00134 -0.02009 D16 -0.00338 0.00013 0.00295 -0.00152 0.00144 -0.00194 D17 -3.13608 -0.00000 -0.00025 0.00010 -0.00015 -3.13624 D18 3.14129 0.00007 0.00238 -0.00169 0.00069 -3.14120 D19 0.00859 -0.00006 -0.00083 -0.00008 -0.00091 0.00768 D20 -0.00947 0.00001 0.00041 0.00014 0.00055 -0.00892 D21 -3.10880 -0.00006 -0.00405 0.00265 -0.00141 -3.11021 D22 0.00407 0.00002 0.00083 -0.00096 -0.00014 0.00393 D23 -3.13391 0.00001 -0.00016 0.00004 -0.00011 -3.13402 D24 0.00436 0.00006 0.00176 -0.00105 0.00072 0.00508 D25 -3.13961 0.00002 -0.00033 0.00039 0.00006 -3.13956 D26 0.00563 -0.00008 -0.00174 0.00080 -0.00094 0.00470 D27 3.13794 0.00005 0.00160 -0.00088 0.00073 3.13867 D28 -0.00635 0.00001 -0.00007 0.00018 0.00011 -0.00623 D29 3.13768 0.00006 0.00207 -0.00129 0.00079 3.13847 D30 -0.91576 -0.00001 0.00475 -0.00331 0.00144 -0.91432 D31 1.27116 0.00000 0.00131 -0.00069 0.00062 1.27178 D32 -2.97097 0.00003 0.00319 -0.00216 0.00103 -2.96994 D33 -2.98297 -0.00003 0.00232 -0.00082 0.00151 -2.98146 D34 -0.79604 -0.00002 -0.00111 0.00180 0.00069 -0.79535 D35 1.24502 0.00001 0.00077 0.00032 0.00110 1.24611 D36 1.17202 -0.00004 0.00233 -0.00091 0.00142 1.17344 D37 -2.92424 -0.00002 -0.00111 0.00171 0.00060 -2.92364 D38 -0.88318 0.00000 0.00077 0.00024 0.00101 -0.88217 D39 1.15078 -0.00030 -0.01483 -0.00050 -0.01534 1.13544 D40 -0.93601 -0.00014 -0.01286 -0.00145 -0.01431 -0.95032 D41 -3.03097 -0.00014 -0.01229 -0.00206 -0.01435 -3.04532 D42 -3.08498 -0.00017 -0.01143 -0.00377 -0.01520 -3.10017 D43 1.11141 -0.00001 -0.00945 -0.00471 -0.01417 1.09725 D44 -0.98354 -0.00001 -0.00888 -0.00533 -0.01420 -0.99775 D45 -0.97159 -0.00024 -0.01484 -0.00035 -0.01518 -0.98677 D46 -3.05839 -0.00008 -0.01286 -0.00129 -0.01415 -3.07254 D47 1.12984 -0.00007 -0.01229 -0.00191 -0.01419 1.11565 D48 -3.10943 0.00014 0.00706 0.00519 0.01225 -3.09718 D49 0.04116 0.00015 0.01084 0.00176 0.01260 0.05376 D50 1.11981 0.00013 0.00801 0.00423 0.01224 1.13204 D51 -2.01279 0.00013 0.01179 0.00079 0.01259 -2.00020 D52 -1.00030 0.00002 0.00777 0.00417 0.01193 -0.98837 D53 2.15029 0.00002 0.01155 0.00073 0.01228 2.16257 D54 1.12769 -0.00004 0.00397 -0.00467 -0.00071 1.12698 D55 -0.98222 0.00001 0.00548 -0.00587 -0.00038 -0.98260 D56 -3.06402 -0.00003 0.00341 -0.00415 -0.00074 -3.06476 D57 -1.09227 0.00003 0.00685 -0.00651 0.00034 -1.09193 D58 3.08101 0.00008 0.00836 -0.00770 0.00066 3.08167 D59 0.99921 0.00004 0.00629 -0.00599 0.00030 0.99952 D60 -3.12174 -0.00003 0.00436 -0.00465 -0.00030 -3.12204 D61 1.05153 0.00002 0.00587 -0.00585 0.00003 1.05156 D62 -1.03026 -0.00002 0.00380 -0.00413 -0.00033 -1.03059 D63 1.92513 0.00005 0.00145 -0.00247 -0.00103 1.92410 D64 -1.26147 0.00012 0.00615 -0.00509 0.00106 -1.26040 D65 -2.15607 -0.00012 -0.00300 0.00090 -0.00210 -2.15818 D66 0.94052 -0.00005 0.00171 -0.00172 -0.00001 0.94050 D67 -0.11036 -0.00005 0.00008 -0.00154 -0.00146 -0.11182 D68 2.98623 0.00002 0.00478 -0.00415 0.00063 2.98686 D69 0.00705 0.00006 0.00285 -0.00193 0.00092 0.00797 D70 -3.13515 -0.00000 0.00260 -0.00247 0.00013 -3.13502 D71 3.14006 0.00006 -0.00078 0.00136 0.00058 3.14064 D72 -0.00215 -0.00000 -0.00103 0.00082 -0.00021 -0.00235 D73 3.13535 -0.00001 -0.00288 0.00269 -0.00020 3.13515 D74 0.00284 0.00001 -0.00354 0.00372 0.00017 0.00302 D75 0.00211 -0.00000 0.00063 -0.00049 0.00013 0.00224 D76 -3.13040 0.00002 -0.00003 0.00053 0.00050 -3.12990 D77 -3.14119 -0.00006 0.00046 -0.00109 -0.00063 3.14137 D78 0.00122 -0.00005 0.00052 -0.00108 -0.00056 0.00066 D79 0.00100 0.00001 0.00070 -0.00057 0.00014 0.00113 D80 -3.13978 0.00002 0.00076 -0.00055 0.00021 -3.13958 D81 -0.00097 0.00001 0.00005 -0.00005 -0.00000 -0.00097 D82 -3.13998 0.00000 -0.00095 0.00093 -0.00002 -3.14000 D83 3.13144 -0.00002 0.00068 -0.00105 -0.00037 3.13106 D84 -0.00757 -0.00002 -0.00033 -0.00007 -0.00040 -0.00797 D85 0.00329 -0.00004 -0.00167 0.00133 -0.00034 0.00295 D86 -3.13461 -0.00001 -0.00099 0.00112 0.00013 -3.13448 D87 3.14098 -0.00003 -0.00063 0.00025 -0.00037 3.14061 D88 0.00308 0.00001 0.00005 0.00004 0.00010 0.00318 D89 -3.02513 -0.00001 0.00352 -0.00402 -0.00050 -3.02564 D90 0.11758 -0.00001 0.00394 -0.00456 -0.00062 0.11697 D91 0.12054 -0.00002 0.00242 -0.00289 -0.00047 0.12007 D92 -3.01993 -0.00003 0.00285 -0.00343 -0.00059 -3.02051 D93 3.14158 0.00000 0.00025 -0.00030 -0.00005 3.14154 D94 0.00030 -0.00000 0.00005 -0.00004 0.00001 0.00031 D95 -0.00083 -0.00001 0.00020 -0.00032 -0.00012 -0.00095 D96 3.14107 -0.00001 0.00000 -0.00006 -0.00006 3.14101 D97 -3.14158 -0.00001 -0.00061 0.00059 -0.00002 3.14159 D98 -0.00030 -0.00000 -0.00041 0.00033 -0.00008 -0.00038 D99 -0.00255 -0.00000 0.00039 -0.00038 0.00001 -0.00254 D100 3.13874 0.00000 0.00059 -0.00064 -0.00006 3.13868 D101 -3.13571 -0.00000 0.00066 -0.00072 -0.00006 -3.13577 D102 0.01316 0.00000 0.00156 -0.00151 0.00006 0.01322 D103 0.00477 0.00000 0.00024 -0.00018 0.00006 0.00483 D104 -3.12954 0.00001 0.00115 -0.00097 0.00017 -3.12937 D105 3.13677 0.00000 -0.00078 0.00081 0.00003 3.13680 D106 -0.00336 -0.00000 -0.00134 0.00134 0.00000 -0.00336 D107 -0.00373 -0.00000 -0.00037 0.00028 -0.00009 -0.00381 D108 3.13932 -0.00000 -0.00093 0.00082 -0.00011 3.13921 D109 -0.00264 -0.00000 0.00006 -0.00007 -0.00002 -0.00266 D110 -3.14029 0.00000 0.00027 -0.00022 0.00005 -3.14023 D111 3.13180 -0.00001 -0.00084 0.00071 -0.00013 3.13167 D112 -0.00584 -0.00000 -0.00062 0.00056 -0.00006 -0.00590 D113 0.00057 0.00000 0.00019 -0.00012 0.00007 0.00064 D114 -3.13976 -0.00000 0.00006 -0.00010 -0.00004 -3.13980 D115 3.14069 0.00000 0.00076 -0.00066 0.00010 3.14079 D116 0.00036 -0.00000 0.00062 -0.00064 -0.00002 0.00035 D117 -0.00061 0.00000 -0.00023 0.00023 0.00000 -0.00061 D118 -3.14158 0.00000 -0.00006 0.00016 0.00010 -3.14149 D119 3.13704 -0.00000 -0.00044 0.00037 -0.00007 3.13697 D120 -0.00393 0.00000 -0.00027 0.00030 0.00003 -0.00390 D121 0.00164 -0.00000 0.00011 -0.00014 -0.00003 0.00161 D122 -3.14058 -0.00000 -0.00006 -0.00006 -0.00013 -3.14070 D123 -3.14121 0.00000 0.00024 -0.00016 0.00009 -3.14113 D124 -0.00024 0.00000 0.00007 -0.00008 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.104940 0.001800 NO RMS Displacement 0.014015 0.001200 NO Predicted change in Energy=-2.455796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747678 -1.708739 2.555170 2 9 0 -3.581938 -1.126258 1.762202 3 9 0 -7.068438 -1.204710 -1.376451 4 8 0 -0.926223 0.287758 -1.313315 5 7 0 -2.128268 2.081454 0.696985 6 7 0 1.558660 -1.013131 0.218976 7 7 0 -1.801109 2.804940 -0.408355 8 7 0 -3.437997 3.840066 0.746848 9 7 0 8.707674 0.937568 -1.605729 10 6 0 -1.590591 -0.207917 -0.162559 11 6 0 -0.889633 -1.559093 0.233546 12 6 0 -1.446510 0.824810 0.989556 13 6 0 -3.078729 -0.475631 -0.476113 14 6 0 -0.809694 -2.529744 -0.958390 15 6 0 0.480803 -1.372172 0.844749 16 6 0 -3.995711 -0.919486 0.477531 17 6 0 -3.583470 -0.289971 -1.768082 18 6 0 2.665197 -0.968176 1.047681 19 6 0 -5.331463 -1.171614 0.212019 20 6 0 -4.917506 -0.528539 -2.089443 21 6 0 -3.106302 2.717043 1.368402 22 6 0 2.410994 -1.312444 2.351910 23 6 0 -5.765408 -0.965944 -1.086846 24 6 0 3.969324 -0.567393 0.489620 25 6 0 -2.616029 3.845684 -0.334311 26 6 0 5.147917 -0.637363 1.252153 27 6 0 4.053568 -0.101352 -0.832840 28 6 0 6.367374 -0.251410 0.719193 29 6 0 5.268947 0.286622 -1.377391 30 6 0 6.436871 0.215236 -0.603603 31 6 0 7.691243 0.614104 -1.157647 32 1 0 -1.517002 -2.013355 1.002043 33 1 0 -0.387642 1.040566 1.134105 34 1 0 -1.858965 0.442165 1.920307 35 1 0 -0.174681 -2.124578 -1.745138 36 1 0 -1.802569 -2.719410 -1.369731 37 1 0 -0.390025 -3.482336 -0.628629 38 1 0 -1.087955 1.246898 -1.371089 39 1 0 -2.903664 0.042744 -2.540191 40 1 0 -6.000482 -1.513181 0.990452 41 1 0 -5.290489 -0.380981 -3.094670 42 1 0 -3.531534 2.339108 2.285071 43 1 0 3.088517 -1.352508 3.189665 44 1 0 -2.611611 4.626435 -1.079367 45 1 0 5.119983 -1.002581 2.270864 46 1 0 3.153215 -0.045525 -1.429330 47 1 0 7.266843 -0.312303 1.318818 48 1 0 5.318431 0.645463 -2.397872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440006 0.000000 3 F 8.763752 4.691799 0.000000 4 O 4.664024 4.302449 6.321254 0.000000 5 N 5.107786 3.679302 6.285164 2.950180 0.000000 6 N 2.568923 5.368434 8.775472 3.196071 4.837188 7 N 5.970937 4.830837 6.690236 2.814353 1.360970 8 N 7.181862 5.071098 6.567972 4.813749 2.193307 9 N 9.363630 12.908791 15.922551 9.660214 11.136813 10 C 3.886646 2.917793 5.698590 1.418210 2.503823 11 C 2.844841 3.126122 6.394943 2.409352 3.873316 12 C 3.699253 2.993944 6.428298 2.421227 1.459296 13 C 5.034940 2.384657 4.154508 2.432479 2.969549 14 C 3.929957 4.129979 6.411112 2.842159 5.073662 15 C 1.763531 4.172296 7.871010 3.064691 4.330891 16 C 5.238248 1.365410 3.600034 3.753175 3.541348 17 C 6.281899 3.627986 3.624241 2.757090 3.717234 18 C 2.549086 6.289850 10.033743 4.477719 5.692147 19 C 6.537186 2.337940 2.354021 4.884931 4.591089 20 C 7.420216 4.120216 2.364757 4.147174 4.728223 21 C 5.987413 3.892593 6.213927 4.224426 1.345855 22 C 1.721914 6.024753 10.186850 5.208795 5.904424 23 C 7.499087 3.593093 1.356011 5.004075 5.069268 24 C 3.993516 7.678108 11.212519 5.286610 6.651317 25 C 7.107407 5.481656 6.812964 4.058662 2.100950 26 C 4.712516 8.758398 12.508827 6.658277 7.787364 27 C 4.999122 8.129307 11.189814 5.018026 6.732021 28 C 6.088974 10.042013 13.631637 7.590675 8.810146 29 C 6.315725 9.496917 12.427193 6.195501 7.889438 30 C 6.785753 10.381386 13.601724 7.397574 8.862048 31 C 8.209367 11.774505 14.872933 8.625048 10.100276 32 H 2.762928 2.372497 6.093404 3.317381 4.151405 33 H 3.296521 3.910647 7.481791 2.616612 2.074681 34 H 3.438608 2.335291 6.381176 3.369000 2.063083 35 H 4.417728 4.990739 6.964623 2.563328 5.241295 36 H 4.788535 3.938691 5.479392 3.132766 5.236955 37 H 3.817931 4.632006 7.095633 3.869096 5.977834 38 H 5.246031 4.655033 6.463481 0.974394 2.460826 39 H 6.508663 4.509679 4.500642 2.339985 3.903445 40 H 6.929953 2.568008 2.614940 5.856520 5.291651 41 H 8.375147 5.202287 2.606130 4.761014 5.517234 42 H 5.896581 3.504953 6.202828 4.893267 2.134844 43 H 2.451329 6.825234 11.137100 6.251835 6.724612 44 H 8.039223 6.489186 7.345326 4.660406 3.141015 45 H 4.438079 8.717652 12.724046 7.146182 8.032777 46 H 4.942584 7.531012 10.287307 4.094673 6.077772 47 H 6.780716 10.888303 14.613731 8.626386 9.715187 48 H 7.139095 9.983074 12.565865 6.348222 8.191064 6 7 8 9 10 6 N 0.000000 7 N 5.124378 0.000000 8 N 6.985611 2.255080 0.000000 9 N 7.631722 10.740358 12.707338 0.000000 10 C 3.272877 3.030187 4.541596 10.461794 0.000000 11 C 2.508471 4.504177 5.992375 10.085859 1.572870 12 C 3.605949 2.449655 3.621698 10.481205 1.553915 13 C 4.719898 3.521229 4.499995 11.924448 1.544196 14 C 3.048837 5.453833 7.098612 10.149956 2.575661 15 C 1.297027 4.921956 6.521810 8.889384 2.580859 16 C 5.561175 4.412757 4.799678 13.006330 2.588561 17 C 5.559934 3.821537 4.837690 12.353357 2.560470 18 C 1.383183 6.025307 7.775517 6.869059 4.489366 19 C 6.891949 5.353619 5.384068 14.312589 3.881126 20 C 6.892340 4.863134 5.414629 13.712365 3.857984 21 C 6.082536 2.206381 1.325719 12.311864 3.632714 22 C 2.316348 6.504900 7.958347 7.770048 4.853372 23 C 7.439716 5.513219 5.645973 14.606940 4.342581 24 C 2.466421 6.743655 8.623240 5.395123 5.609565 25 C 6.429793 1.323906 1.358149 11.760098 4.184818 26 C 3.753854 7.930680 9.696423 4.829054 6.898791 27 C 2.856961 6.550112 8.611257 4.830881 5.684819 28 C 4.894299 8.794131 10.624793 3.506556 8.006783 29 C 4.243109 7.567472 9.641070 3.507237 6.983813 30 C 5.097300 8.637650 10.605477 2.585066 8.050697 31 C 6.492423 9.770667 11.742824 1.156952 9.371145 32 H 3.327663 5.028509 6.165864 10.956844 2.149725 33 H 2.973756 2.736802 4.158346 9.499582 2.164979 34 H 4.085655 3.317939 3.926332 11.150436 2.198399 35 H 2.845616 5.360261 7.241285 9.396404 2.860586 36 H 4.090628 5.607378 7.083873 11.130785 2.794602 37 H 3.257726 6.447442 8.049822 10.161614 3.518580 38 H 3.826305 1.965436 4.090584 9.803320 1.956955 39 H 5.351655 3.659245 5.050722 11.683197 2.727660 40 H 7.614845 6.183653 5.939943 15.135263 4.741338 41 H 7.634835 5.435269 6.000519 14.138743 4.724031 42 H 6.435552 3.235107 2.151222 12.919011 4.030569 43 H 3.358665 7.357891 8.690545 7.734027 5.868693 44 H 7.133131 2.103572 2.153220 11.916837 5.025333 45 H 4.110155 8.341279 9.950522 5.627049 7.182259 46 H 2.489132 5.806278 7.954725 5.643545 4.912716 47 H 5.855268 9.743104 11.496213 3.491583 8.981064 48 H 4.871828 7.701257 9.837164 3.492818 7.311598 11 12 13 14 15 11 C 0.000000 12 C 2.562159 0.000000 13 C 2.543550 2.550191 0.000000 14 C 1.539241 3.931038 3.098466 0.000000 15 C 1.512152 2.926130 3.901119 2.501332 0.000000 16 C 3.180621 3.131001 1.395457 3.847792 4.514306 17 C 3.588028 3.662500 1.399435 3.655956 4.951400 18 C 3.694430 4.486012 5.962989 4.305541 2.230688 19 C 4.458750 4.436568 2.456161 4.864233 5.850043 20 C 4.762570 4.833178 2.446780 4.707251 6.201849 21 C 4.948420 2.545384 3.687298 6.182001 5.464725 22 C 3.929687 4.615648 6.231776 4.776268 2.449641 23 C 5.086103 5.115773 2.798507 5.198179 6.550666 24 C 4.965734 5.614216 7.114501 5.365312 3.597717 25 C 5.702151 3.499440 4.348329 6.655705 6.181147 26 C 6.191862 6.759687 8.407780 6.630289 4.742138 27 C 5.262835 5.867688 7.151014 5.437295 4.146558 28 C 7.389860 7.892282 9.524069 7.714622 5.993629 29 C 6.627963 7.140689 8.430719 6.712478 5.533157 30 C 7.584638 8.065818 9.541499 7.757158 6.331851 31 C 8.960449 9.389004 10.846396 9.065838 7.742437 32 H 1.091115 2.839068 2.643582 2.147146 2.104063 33 H 2.796646 1.090250 3.483333 4.159781 2.580548 34 H 2.791021 1.087582 2.841303 4.268501 3.150105 35 H 2.178559 4.218411 3.572527 1.089208 2.775479 36 H 2.179515 4.272530 2.731608 1.091318 3.454382 37 H 2.166060 4.720825 4.036417 1.091923 2.716979 38 H 3.238483 2.424740 2.780516 3.809301 3.772329 39 H 3.783625 3.897954 2.135364 3.674847 4.991435 40 H 5.166797 5.119069 3.429863 5.636991 6.484456 41 H 5.642030 5.736812 3.428947 5.409103 7.057569 42 H 5.136571 2.884230 3.968870 6.452454 5.652166 43 H 4.960544 5.490689 7.227847 5.812770 3.507021 44 H 6.553603 4.482215 5.158798 7.380544 7.017730 45 H 6.369918 6.935411 8.662704 6.922526 4.867483 46 H 4.626085 5.269342 6.319077 4.700827 3.751428 47 H 8.322283 8.793404 10.501396 8.679468 6.884650 48 H 7.093976 7.567778 8.686905 7.050388 6.163448 16 17 18 19 20 16 C 0.000000 17 C 2.368335 0.000000 18 C 6.685442 6.887258 0.000000 19 C 1.385026 2.784524 8.042778 0.000000 20 C 2.755340 1.392781 8.217798 2.425208 0.000000 21 C 3.848252 4.371197 6.855209 4.627118 5.076510 22 C 6.686822 7.345297 1.372644 8.033966 8.605059 23 C 2.362468 2.383669 8.696626 1.384796 1.384002 24 C 7.972823 7.887895 1.474044 9.324526 9.253584 25 C 5.026873 4.482777 7.278358 5.731085 5.245103 26 C 9.180717 9.245519 2.512995 10.544416 10.606170 27 C 8.196177 7.696402 2.493054 9.503473 9.068721 28 C 10.387409 10.257062 3.785204 11.745926 11.632443 29 C 9.525194 8.879774 3.772931 10.817641 10.243794 30 C 10.549655 10.100420 4.284009 11.877806 11.475312 31 C 11.900025 11.327362 5.712112 13.215735 12.694661 32 H 2.759649 3.861856 4.311064 3.985320 4.829636 33 H 4.158252 4.517338 3.655453 5.494119 5.776939 34 H 2.915713 4.136926 4.818566 4.192943 5.135663 35 H 4.581787 3.871195 4.147531 5.597411 5.016002 36 H 3.385554 3.038498 5.373233 4.165417 3.875659 37 H 4.559908 4.656999 4.297138 5.519414 5.599730 38 H 4.070093 2.957561 4.984290 5.134471 4.281783 39 H 3.350388 1.081197 6.701268 3.865687 2.141284 40 H 2.152828 3.866226 8.682989 1.081763 3.410001 41 H 3.837584 2.163800 8.988704 3.400143 1.082299 42 H 3.755143 4.831439 7.132232 4.456731 5.411164 43 H 7.597992 8.379956 2.216982 8.932814 9.625192 44 H 5.924264 5.058645 7.979267 6.533196 5.736825 45 H 9.290793 9.621382 2.742870 10.653644 10.953911 46 H 7.450307 6.749624 2.687942 8.715036 8.112064 47 H 11.310242 11.280902 4.656053 12.675990 12.653906 48 H 9.872703 8.973044 4.638461 11.114564 10.307658 21 22 23 24 25 21 C 0.000000 22 C 6.902508 0.000000 23 C 5.163670 8.876861 0.000000 24 C 7.850112 2.540003 9.869605 0.000000 25 C 2.100816 7.687200 5.799712 7.970006 0.000000 26 C 8.910537 3.025880 11.165999 1.405501 9.104584 27 C 8.003284 3.782516 9.860240 1.404704 7.766026 28 C 9.949055 4.409591 12.287259 2.429648 9.929631 29 C 9.142817 4.963123 11.109020 2.429834 8.713655 30 C 10.060814 5.222695 12.268836 2.810059 9.757442 31 C 11.286729 6.626432 13.549281 4.238172 10.833322 32 H 5.003674 4.212194 4.848657 5.696767 6.109176 33 H 3.202590 3.853838 6.154598 4.688715 3.871776 34 H 2.652455 4.636538 5.126991 6.085641 4.152155 35 H 6.459863 4.912339 5.747348 4.959007 6.602624 36 H 6.225120 5.795194 4.342668 6.434525 6.695840 37 H 7.056812 4.630092 5.952893 5.362023 7.664306 38 H 3.706732 5.714333 5.182281 5.685944 3.188042 39 H 4.740257 7.349475 3.364408 7.535913 4.405791 40 H 5.139448 8.523309 2.160993 10.027083 6.475102 41 H 5.855548 9.478697 2.144549 9.931063 5.712881 42 H 1.078861 6.975095 5.223350 8.242225 3.157386 43 H 7.632433 1.078182 9.840222 2.946603 8.484189 44 H 3.143576 8.501207 6.420374 8.529143 1.079213 45 H 9.073136 2.727857 11.391544 2.164770 9.494130 46 H 7.391930 4.056323 8.972530 2.149594 7.044484 47 H 10.806550 5.064270 13.268535 3.409732 10.848634 48 H 9.457927 5.903137 11.276831 3.410091 8.800873 26 27 28 29 30 26 C 0.000000 27 C 2.414974 0.000000 28 C 1.385670 2.790165 0.000000 29 C 2.789784 1.387157 2.427279 0.000000 30 C 2.414986 2.415142 1.404413 1.402816 0.000000 31 C 3.720459 3.721566 2.454440 2.454190 1.428114 32 H 6.810070 6.168777 8.083801 7.549881 8.414797 33 H 5.785481 4.989709 6.889963 6.234825 7.090471 34 H 7.120969 6.544714 8.342444 7.855325 8.674244 35 H 6.286939 4.775335 7.237414 5.965082 7.105664 36 H 7.714820 6.437144 8.786500 7.683919 8.779947 37 H 6.503846 5.587331 7.610384 6.840296 7.763966 38 H 7.022673 5.342542 7.886452 6.429025 7.633896 39 H 8.925938 7.165116 9.831696 8.258520 9.540740 40 H 11.185810 10.315114 12.435011 11.655299 12.657653 41 H 11.310212 9.617976 12.266544 10.718974 12.003827 42 H 9.233589 8.556342 10.351383 9.750630 10.593600 43 H 2.916593 4.321720 4.250476 5.319683 5.296997 44 H 9.661978 8.175412 10.375469 9.001443 10.077701 45 H 1.082560 3.403297 2.127892 3.872208 3.388190 46 H 3.394033 1.081459 3.871609 2.142275 3.395913 47 H 2.144751 3.872889 1.082729 3.408789 2.159364 48 H 3.872647 2.146377 3.408923 1.082865 2.157639 31 32 33 34 35 31 C 0.000000 32 H 9.816291 0.000000 33 H 8.408471 3.258731 0.000000 34 H 10.035429 2.643809 1.772284 0.000000 35 H 8.349747 3.059607 4.284102 4.781262 0.000000 36 H 10.064281 2.491059 4.733776 4.563232 1.773351 37 H 9.075658 2.467200 4.854264 4.904749 1.771008 38 H 8.804561 4.055254 2.609408 3.474959 3.512952 39 H 10.699997 4.324095 4.563603 4.598584 3.574457 40 H 14.021519 4.511308 6.168163 4.673347 6.465077 41 H 13.163115 5.804041 6.628819 6.132122 5.570714 42 H 11.865019 4.964719 3.590960 2.555178 6.887346 43 H 6.629613 5.141325 4.694232 5.413844 5.966309 44 H 11.056841 7.043951 4.764867 5.203138 7.208194 45 H 4.580364 6.832360 5.983360 7.135537 6.739481 46 H 4.593759 5.620930 4.504272 6.048129 3.936634 47 H 2.677915 8.952645 7.775314 9.176676 8.249148 48 H 2.677569 8.084051 6.722368 8.378724 6.186556 36 37 38 39 40 36 H 0.000000 37 H 1.768210 0.000000 38 H 4.030171 4.837768 0.000000 39 H 3.195604 4.732720 2.472567 0.000000 40 H 4.964668 6.162486 6.109651 4.947386 0.000000 41 H 4.539741 6.301928 4.825144 2.486749 4.298161 42 H 6.475763 7.228273 4.531171 5.380582 4.755194 43 H 6.824899 5.587110 6.708227 8.407391 9.352661 44 H 7.395965 8.419666 3.718588 4.819701 7.311873 45 H 8.007693 6.701972 7.540720 9.413706 11.205575 46 H 5.631430 5.000733 4.434103 6.158537 9.581207 47 H 9.760978 8.512889 8.914558 10.883805 13.325609 48 H 7.942801 7.263292 6.515964 8.245385 12.010757 41 42 43 44 45 41 H 0.000000 42 H 6.279683 0.000000 43 H 10.518768 7.633571 0.000000 44 H 6.025948 4.171040 9.298595 0.000000 45 H 11.728310 9.274472 2.256878 10.133480 0.000000 46 H 8.612898 8.010563 4.800782 7.428519 4.298322 47 H 13.310528 11.161029 4.694731 11.301605 2.447832 48 H 10.681212 10.154815 6.339162 8.970627 4.955050 46 47 48 46 H 0.000000 47 H 4.954334 0.000000 48 H 2.470567 4.304348 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): 0.2704013 0.0617162 0.0586625 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 3073.5289970104 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000282 0.000759 0.000613 Rot= 1.000000 -0.000051 -0.000068 -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 3.11D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2248 2095. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3332 2900. Error on total polarization charges = 0.01974 SCF Done: E(RB3LYP) = -1795.82257490 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000107839 0.000031266 -0.000154500 2 9 0.000080862 -0.000097159 -0.000079029 3 9 -0.000106219 -0.000015758 0.000002434 4 8 0.000073206 -0.000299698 -0.000014527 5 7 -0.000191289 -0.000236243 0.000089043 6 7 0.000104748 -0.000043702 0.000085816 7 7 -0.000205757 0.000240523 0.000193801 8 7 0.000207551 -0.000081313 -0.000203632 9 7 -0.000175618 -0.000053751 0.000075627 10 6 0.000018937 -0.000019725 0.000118978 11 6 -0.000056083 0.000117948 -0.000231574 12 6 0.000102776 0.000059890 0.000020042 13 6 0.000073485 0.000131550 -0.000240096 14 6 -0.000005730 0.000020141 0.000032966 15 6 0.000098748 -0.000116434 0.000179534 16 6 0.000069365 -0.000043599 0.000167520 17 6 0.000154671 -0.000060365 0.000119764 18 6 -0.000081334 0.000117990 -0.000109786 19 6 -0.000106154 -0.000001016 -0.000059780 20 6 -0.000180170 -0.000064044 0.000022887 21 6 0.000266468 0.000017406 0.000040299 22 6 0.000042911 -0.000063158 0.000071723 23 6 0.000216714 0.000045377 -0.000022398 24 6 0.000041891 0.000006282 -0.000075147 25 6 -0.000196413 0.000256844 -0.000125727 26 6 -0.000036117 0.000059842 -0.000128011 27 6 -0.000079133 -0.000069691 0.000131754 28 6 -0.000145099 0.000007809 -0.000102711 29 6 0.000092188 -0.000043616 0.000181922 30 6 -0.000000436 0.000001176 -0.000010219 31 6 0.000299924 0.000094372 -0.000125038 32 1 -0.000110496 -0.000117920 0.000115910 33 1 -0.000027850 0.000025570 -0.000020519 34 1 -0.000005872 -0.000017024 -0.000011500 35 1 -0.000027453 0.000034528 0.000081323 36 1 -0.000078944 0.000021545 -0.000017514 37 1 0.000002706 -0.000030693 -0.000004112 38 1 -0.000035117 0.000159081 -0.000041306 39 1 0.000076153 0.000035254 0.000009144 40 1 0.000009520 0.000006536 -0.000017473 41 1 0.000007341 0.000002863 0.000034501 42 1 -0.000051868 -0.000038386 0.000024412 43 1 0.000007785 -0.000004027 -0.000024008 44 1 -0.000013069 0.000043324 -0.000012142 45 1 -0.000017778 -0.000024187 0.000048860 46 1 -0.000067600 -0.000017689 0.000015464 47 1 0.000033807 0.000017424 -0.000034612 48 1 0.000027682 0.000004657 0.000001637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299924 RMS 0.000104382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397982 RMS 0.000086424 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= -8.88D-06 DEPred=-2.46D-05 R= 3.62D-01 Trust test= 3.62D-01 RLast= 5.38D-02 DXMaxT set to 3.60D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00290 0.00615 0.00715 0.00834 Eigenvalues --- 0.00920 0.01102 0.01175 0.01458 0.01578 Eigenvalues --- 0.01602 0.01682 0.01695 0.01706 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02130 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02262 Eigenvalues --- 0.02279 0.02284 0.02289 0.02347 0.02445 Eigenvalues --- 0.02487 0.02528 0.02885 0.03644 0.04734 Eigenvalues --- 0.04829 0.05010 0.05433 0.05473 0.05621 Eigenvalues --- 0.05850 0.06588 0.07143 0.09373 0.12876 Eigenvalues --- 0.14348 0.15825 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16022 0.16068 0.16880 Eigenvalues --- 0.17201 0.18382 0.19324 0.21810 0.22136 Eigenvalues --- 0.22230 0.22568 0.22751 0.23357 0.23648 Eigenvalues --- 0.23948 0.24096 0.24452 0.24739 0.24903 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25021 Eigenvalues --- 0.25420 0.26664 0.27151 0.28076 0.28578 Eigenvalues --- 0.28685 0.30911 0.31815 0.32347 0.34492 Eigenvalues --- 0.34573 0.34676 0.34780 0.35015 0.35173 Eigenvalues --- 0.35232 0.35573 0.35616 0.35635 0.35708 Eigenvalues --- 0.35744 0.35791 0.35802 0.36076 0.36162 Eigenvalues --- 0.36231 0.38020 0.40616 0.41379 0.41734 Eigenvalues --- 0.42186 0.42712 0.43216 0.44579 0.45057 Eigenvalues --- 0.45948 0.46401 0.46696 0.47001 0.47242 Eigenvalues --- 0.47536 0.47876 0.48198 0.48473 0.50405 Eigenvalues --- 0.51088 0.52271 0.52952 0.53838 0.58022 Eigenvalues --- 0.60995 0.65249 1.30044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.59042124D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51460 0.40110 0.04886 0.01472 0.02072 Iteration 1 RMS(Cart)= 0.00828312 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33259 -0.00015 0.00027 -0.00092 -0.00065 3.33194 R2 3.25395 0.00008 0.00005 0.00021 0.00026 3.25421 R3 2.58025 -0.00004 0.00008 -0.00017 -0.00009 2.58016 R4 2.56249 0.00010 -0.00026 0.00056 0.00030 2.56279 R5 2.68003 0.00002 -0.00005 0.00001 -0.00004 2.67999 R6 1.84134 0.00016 0.00003 0.00009 0.00012 1.84146 R7 2.57186 0.00020 0.00016 -0.00014 0.00002 2.57188 R8 2.75767 0.00027 -0.00003 0.00044 0.00041 2.75808 R9 2.54330 -0.00012 0.00005 -0.00019 -0.00015 2.54315 R10 2.45102 -0.00004 -0.00005 -0.00004 -0.00009 2.45093 R11 2.61384 -0.00016 0.00017 -0.00073 -0.00056 2.61328 R12 2.50182 0.00007 -0.00004 0.00023 0.00018 2.50200 R13 2.50525 0.00013 0.00004 -0.00009 -0.00004 2.50520 R14 2.56653 -0.00023 0.00006 -0.00050 -0.00044 2.56609 R15 2.18632 -0.00020 0.00002 -0.00020 -0.00018 2.18614 R16 2.97229 -0.00005 0.00062 -0.00159 -0.00097 2.97132 R17 2.93647 0.00015 0.00030 -0.00040 -0.00011 2.93637 R18 2.91811 -0.00026 0.00027 -0.00145 -0.00118 2.91693 R19 2.90874 -0.00011 0.00011 -0.00060 -0.00048 2.90826 R20 2.85755 0.00004 0.00008 -0.00013 -0.00005 2.85751 R21 2.06191 0.00019 -0.00011 0.00067 0.00056 2.06247 R22 2.06027 -0.00002 -0.00003 0.00004 0.00001 2.06028 R23 2.05523 -0.00000 -0.00011 0.00037 0.00026 2.05549 R24 2.63703 -0.00001 0.00004 -0.00020 -0.00015 2.63688 R25 2.64455 -0.00018 0.00014 -0.00067 -0.00053 2.64402 R26 2.05830 -0.00006 -0.00002 -0.00011 -0.00013 2.05818 R27 2.06229 0.00007 -0.00003 0.00027 0.00024 2.06253 R28 2.06343 0.00003 -0.00003 0.00015 0.00012 2.06355 R29 2.61732 0.00005 -0.00007 0.00025 0.00018 2.61749 R30 2.63197 0.00011 -0.00010 0.00042 0.00031 2.63229 R31 2.04317 0.00005 -0.00002 0.00017 0.00015 2.04332 R32 2.59392 0.00006 -0.00010 0.00035 0.00025 2.59417 R33 2.78554 -0.00003 0.00009 -0.00027 -0.00018 2.78536 R34 2.61688 -0.00003 0.00009 -0.00023 -0.00014 2.61675 R35 2.04424 -0.00002 0.00003 -0.00012 -0.00009 2.04414 R36 2.61539 -0.00007 0.00008 -0.00027 -0.00019 2.61520 R37 2.04525 -0.00003 0.00005 -0.00019 -0.00014 2.04511 R38 2.03875 0.00005 -0.00000 0.00014 0.00013 2.03889 R39 2.03747 -0.00001 0.00004 -0.00013 -0.00009 2.03738 R40 2.65601 -0.00009 0.00002 -0.00027 -0.00025 2.65576 R41 2.65451 -0.00019 0.00024 -0.00095 -0.00071 2.65380 R42 2.03942 0.00004 0.00003 0.00003 0.00005 2.03947 R43 2.61854 0.00002 -0.00007 0.00022 0.00015 2.61868 R44 2.04574 0.00006 -0.00000 0.00016 0.00016 2.04590 R45 2.62135 0.00010 -0.00012 0.00045 0.00034 2.62168 R46 2.04366 0.00005 -0.00008 0.00031 0.00023 2.04389 R47 2.65396 -0.00010 0.00011 -0.00048 -0.00037 2.65359 R48 2.04606 0.00001 0.00001 -0.00001 0.00001 2.04607 R49 2.65094 -0.00009 0.00006 -0.00034 -0.00028 2.65066 R50 2.04632 -0.00000 0.00004 -0.00008 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Maximum Force 0.000398 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.050219 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-7.953051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747682 -1.703133 2.559943 2 9 0 -3.577634 -1.133557 1.756520 3 9 0 -7.059893 -1.206046 -1.387648 4 8 0 -0.919159 0.289962 -1.309653 5 7 0 -2.135023 2.083188 0.700038 6 7 0 1.559898 -1.014212 0.222336 7 7 0 -1.815272 2.808164 -0.406504 8 7 0 -3.452763 3.836134 0.754026 9 7 0 8.706342 0.928012 -1.616299 10 6 0 -1.586954 -0.204096 -0.160211 11 6 0 -0.889140 -1.555644 0.238130 12 6 0 -1.446473 0.829697 0.991315 13 6 0 -3.073499 -0.472120 -0.477963 14 6 0 -0.811758 -2.527226 -0.952885 15 6 0 0.481773 -1.370930 0.848872 16 6 0 -3.990808 -0.921780 0.472524 17 6 0 -3.575664 -0.283759 -1.770241 18 6 0 2.666199 -0.968112 1.050799 19 6 0 -5.325708 -1.175473 0.203761 20 6 0 -4.908865 -0.523724 -2.094728 21 6 0 -3.112072 2.715805 1.375528 22 6 0 2.411726 -1.309752 2.355802 23 6 0 -5.757630 -0.965836 -1.095067 24 6 0 3.970021 -0.569566 0.490678 25 6 0 -2.635759 3.844513 -0.330580 26 6 0 5.149555 -0.636326 1.251797 27 6 0 4.052672 -0.108843 -0.833348 28 6 0 6.368354 -0.252293 0.715752 29 6 0 5.267582 0.277183 -1.380778 30 6 0 6.436672 0.209178 -0.608712 31 6 0 7.690560 0.605988 -1.165964 32 1 0 -1.517746 -2.008011 1.007155 33 1 0 -0.388403 1.050352 1.134336 34 1 0 -1.855959 0.444936 1.922663 35 1 0 -0.175200 -2.123854 -1.739213 36 1 0 -1.805237 -2.713572 -1.364624 37 1 0 -0.395118 -3.481096 -0.622776 38 1 0 -1.082952 1.248654 -1.370090 39 1 0 -2.894610 0.052404 -2.539865 40 1 0 -5.995377 -1.521449 0.979616 41 1 0 -5.280357 -0.373562 -3.100040 42 1 0 -3.532243 2.336540 2.294064 43 1 0 3.089180 -1.348709 3.193605 44 1 0 -2.638186 4.624875 -1.076095 45 1 0 5.122904 -0.997696 2.272002 46 1 0 3.151279 -0.055686 -1.428732 47 1 0 7.268749 -0.310662 1.314244 48 1 0 5.315916 0.631957 -2.402711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436020 0.000000 3 F 8.762922 4.692246 0.000000 4 O 4.660961 4.300618 6.320818 0.000000 5 N 5.109350 3.680317 6.279478 2.955138 0.000000 6 N 2.568796 5.363040 8.770955 3.192739 4.845051 7 N 5.976649 4.829260 6.677018 2.821353 1.360980 8 N 7.182517 5.071333 6.559096 4.822162 2.193666 9 N 9.365052 12.904343 15.911652 9.651498 11.146078 10 C 3.885470 2.915573 5.697681 1.418189 2.504411 11 C 2.844601 3.116354 6.390897 2.408899 3.873845 12 C 3.700018 2.996958 6.427613 2.421535 1.459515 13 C 5.034451 2.384233 4.154216 2.431802 2.966147 14 C 3.930770 4.115004 6.401072 2.841720 5.073372 15 C 1.763187 4.166408 7.868033 3.062745 4.335978 16 C 5.236518 1.365360 3.600046 3.752266 3.539143 17 C 6.281436 3.627699 3.624479 2.756504 3.712164 18 C 2.549212 6.285768 10.029931 4.473173 5.699579 19 C 6.535755 2.338499 2.353915 4.884220 4.587553 20 C 7.419804 4.120216 2.364835 4.146828 4.722384 21 C 5.985613 3.896087 6.212998 4.231286 1.345778 22 C 1.722052 6.021846 10.185075 5.204752 5.909866 23 C 7.498119 3.593335 1.356169 5.003387 5.063816 24 C 3.993782 7.673822 11.206793 5.280536 6.659766 25 C 7.111904 5.479443 6.796948 4.066956 2.101232 26 C 4.714425 8.755902 12.504474 6.651942 7.795208 27 C 4.997914 8.122748 11.180350 5.010491 6.741204 28 C 6.090806 10.039049 13.625408 7.583149 8.818284 29 C 6.315094 9.490557 12.416386 6.187162 7.898734 30 C 6.786892 10.377070 13.592898 7.389593 8.871228 31 C 8.210845 11.770265 14.862991 8.616715 10.109706 32 H 2.763380 2.359948 6.090454 3.317618 4.148887 33 H 3.302230 3.915069 7.480676 2.613996 2.075101 34 H 3.435007 2.341668 6.384734 3.368899 2.063142 35 H 4.417177 4.977689 6.954493 2.562129 5.243095 36 H 4.789636 3.921655 5.466679 3.131992 5.232637 37 H 3.820582 4.615235 7.083792 3.868760 5.978157 38 H 5.244943 4.655541 6.461400 0.974459 2.467535 39 H 6.508167 4.509096 4.501210 2.339286 3.898465 40 H 6.928152 2.568953 2.614692 5.855762 5.289037 41 H 8.374988 5.202214 2.606159 4.760861 5.510839 42 H 5.891299 3.511779 6.208804 4.899333 2.134790 43 H 2.451480 6.823337 11.136064 6.247509 6.729643 44 H 8.045406 6.485816 7.324494 4.669162 3.141337 45 H 4.441072 8.716855 12.722303 7.140927 8.039926 46 H 4.939725 7.522361 10.275848 4.086823 6.086989 47 H 6.783440 10.886542 14.608625 8.619015 9.723101 48 H 7.137880 9.975544 12.552660 6.339392 8.200586 6 7 8 9 10 6 N 0.000000 7 N 5.137876 0.000000 8 N 6.995378 2.254978 0.000000 9 N 7.630497 10.756531 12.724757 0.000000 10 C 3.271897 3.030923 4.543184 10.457238 0.000000 11 C 2.508224 4.507337 5.992460 10.083687 1.572356 12 C 3.609653 2.450356 3.622177 10.482794 1.553859 13 C 4.717271 3.514044 4.496965 11.917250 1.543573 14 C 3.048788 5.456369 7.097943 10.147563 2.574140 15 C 1.296977 4.931248 6.527103 8.888518 2.580578 16 C 5.557110 4.406600 4.796507 13.000097 2.587264 17 C 5.556790 3.810346 4.833275 12.342599 2.559982 18 C 1.382888 6.038839 7.785278 6.869645 4.487715 19 C 6.887519 5.344619 5.378375 14.305094 3.879991 20 C 6.888705 4.849937 5.407771 13.700741 3.857409 21 C 6.088529 2.205869 1.325696 12.321614 3.634598 22 C 2.316168 6.515757 7.964801 7.772218 4.852035 23 C 7.435328 5.500853 5.638304 14.596741 4.341513 24 C 2.465443 6.758965 8.635812 5.395816 5.606888 25 C 6.443327 1.324003 1.357915 11.781440 4.185720 26 C 3.753429 7.945017 9.708272 4.829479 6.896459 27 C 2.854485 6.566879 8.626363 4.831638 5.680455 28 C 4.893386 8.808949 10.638187 3.506818 8.003534 29 C 4.240824 7.584319 9.657532 3.507724 6.978974 30 C 5.096101 8.653912 10.621336 2.585220 8.046771 31 C 6.491336 9.787094 11.759840 1.156856 9.366966 32 H 3.327983 5.028170 6.161363 10.956036 2.149801 33 H 2.981618 2.738621 4.158788 9.502387 2.164721 34 H 4.085132 3.318361 3.926285 11.149881 2.198175 35 H 2.844212 5.365701 7.244315 9.392060 2.858630 36 H 4.090281 5.604253 7.078253 11.127344 2.792083 37 H 3.259113 6.451233 8.049014 10.161885 3.517552 38 H 3.826361 1.974047 4.101576 9.797638 1.956606 39 H 5.348837 3.648343 5.047560 11.670551 2.727363 40 H 7.610055 6.175771 5.934600 15.128753 4.740128 41 H 7.631363 5.420823 5.992951 14.125273 4.723615 42 H 6.438128 3.234731 2.151003 12.925086 4.032672 43 H 3.358428 7.368449 8.696618 7.737645 5.867236 44 H 7.149065 2.103801 2.152903 11.943908 5.026220 45 H 4.110525 8.354475 9.960533 5.627456 7.181063 46 H 2.485415 5.823506 7.970198 5.644605 4.907344 47 H 5.854761 9.757433 11.509152 3.491285 8.978244 48 H 4.869128 7.718456 9.855022 3.493005 7.305984 11 12 13 14 15 11 C 0.000000 12 C 2.562764 0.000000 13 C 2.541306 2.549652 0.000000 14 C 1.538986 3.930867 3.092650 0.000000 15 C 1.512127 2.929365 3.899783 2.501314 0.000000 16 C 3.174439 3.132165 1.395376 3.836092 4.510804 17 C 3.587290 3.660523 1.399153 3.652450 4.950201 18 C 3.694058 4.488845 5.960475 4.306016 2.230416 19 C 4.452959 4.437276 2.455993 4.851888 5.846470 20 C 4.760806 4.831519 2.446458 4.701501 6.200122 21 C 4.947765 2.545436 3.687789 6.180804 5.467586 22 C 3.929468 4.617874 6.230534 4.777082 2.449347 23 C 5.082074 5.114979 2.798059 5.188430 6.547759 24 C 4.964633 5.616669 7.110480 5.364860 3.596994 25 C 5.704017 3.500132 4.341274 6.656824 6.189585 26 C 6.191810 6.762001 8.404621 6.631243 4.742381 27 C 5.259545 5.869484 7.144269 5.433742 4.144159 28 C 7.389050 7.894184 9.519552 7.714511 5.993405 29 C 6.624601 7.142172 8.423191 6.708664 5.530966 30 C 7.582827 8.067781 9.535440 7.755392 6.331044 31 C 8.958538 9.390914 10.839771 9.063766 7.741730 32 H 1.091413 2.838647 2.642897 2.147036 2.104519 33 H 2.800917 1.090254 3.482408 4.163506 2.588687 34 H 2.788317 1.087717 2.843660 4.265312 3.148871 35 H 2.177718 4.218457 3.566386 1.089140 2.774291 36 H 2.179186 4.270119 2.723740 1.091446 3.454369 37 H 2.166237 4.721607 4.030959 1.091984 2.717993 38 H 3.238522 2.425677 2.778351 3.808527 3.772848 39 H 3.784836 3.894935 2.135080 3.675768 4.990930 40 H 5.159905 5.120601 3.429723 5.622815 6.480217 41 H 5.641231 5.734605 3.428589 5.405268 7.056259 42 H 5.134389 2.884123 3.972802 6.449802 5.652100 43 H 4.960312 5.492511 7.226856 5.813743 3.506685 44 H 6.556307 4.483051 5.150400 7.382653 7.027754 45 H 6.371234 6.938028 8.661384 6.925286 4.868748 46 H 4.620962 5.270660 6.310724 4.694742 3.747481 47 H 8.322209 8.795442 10.497627 8.680301 6.885041 48 H 7.089595 7.568911 8.677899 7.044915 6.160624 16 17 18 19 20 16 C 0.000000 17 C 2.368419 0.000000 18 C 6.682237 6.883855 0.000000 19 C 1.385119 2.784689 8.039345 0.000000 20 C 2.755369 1.392947 8.214221 2.425198 0.000000 21 C 3.849626 4.371288 6.860402 4.627664 5.075991 22 C 6.685036 7.343414 1.372774 8.032260 8.603262 23 C 2.362402 2.383709 8.692850 1.384723 1.383903 24 C 7.968637 7.882309 1.473949 9.319873 9.247759 25 C 5.019829 4.471988 7.292485 5.720281 5.230748 26 C 9.177962 9.240479 2.513471 10.541357 10.601119 27 C 8.189245 7.687644 2.492119 9.495647 9.059380 28 C 10.383621 10.250104 3.785578 11.741613 11.625323 29 C 9.517878 8.869573 3.772335 10.809198 10.232851 30 C 10.544215 10.091531 4.284443 11.871434 11.465888 31 C 11.894245 11.317447 5.712795 13.208823 12.684020 32 H 2.753500 3.862900 4.311461 3.979841 4.829542 33 H 4.159882 4.513872 3.662209 5.495202 5.774006 34 H 2.920342 4.138347 4.817341 4.197560 5.137895 35 H 4.571173 3.866531 4.146499 5.585903 5.009430 36 H 3.370808 3.033632 5.373513 4.149614 3.867944 37 H 4.547391 4.653548 4.299722 5.505432 5.593443 38 H 4.069599 2.953307 4.983061 5.133652 4.278322 39 H 3.350399 1.081278 6.697531 3.865929 2.141798 40 H 2.152915 3.866342 8.679525 1.081714 3.409919 41 H 3.837537 2.163888 8.985027 3.400032 1.082224 42 H 3.760976 4.835951 7.133521 4.463197 5.416428 43 H 7.596893 8.378188 2.217067 8.931939 9.623710 44 H 5.915504 5.045334 7.996354 6.519574 5.718538 45 H 9.289975 9.618447 2.743649 10.652827 10.951227 46 H 7.441391 6.739466 2.686242 8.705072 8.101144 47 H 11.307501 11.274576 4.656727 12.672862 12.647560 48 H 9.863882 8.960957 4.637666 11.104264 10.294494 21 22 23 24 25 21 C 0.000000 22 C 6.904955 0.000000 23 C 5.163070 8.874974 0.000000 24 C 7.857014 2.540639 9.864016 0.000000 25 C 2.100395 7.698065 5.785325 7.987170 0.000000 26 C 8.916646 3.027876 11.161677 1.405368 9.121017 27 C 8.011949 3.782270 9.851140 1.404329 7.785687 28 C 9.956073 4.411676 12.281193 2.429675 9.947496 29 C 9.152197 4.963497 11.098740 2.429608 8.734504 30 C 10.069702 5.224527 12.260432 2.810599 9.777629 31 C 11.296344 6.628649 13.539922 4.238962 10.854436 32 H 4.999202 4.212739 4.845831 5.696618 6.106679 33 H 3.201606 3.860414 6.153361 4.694069 3.873490 34 H 2.652173 4.634618 5.130303 6.084557 4.152387 35 H 6.461356 4.911629 5.737548 4.956922 6.607572 36 H 6.220481 5.796125 4.329971 6.433701 6.690852 37 H 7.055257 4.633038 5.941896 5.363882 7.666186 38 H 3.715950 5.713186 5.179983 5.683390 3.198481 39 H 4.740390 7.347124 3.364691 7.529554 4.396366 40 H 5.140478 8.521625 2.160911 10.022689 6.465075 41 H 5.854601 9.476857 2.144411 9.924775 5.697014 42 H 1.078932 6.973523 5.229173 8.245096 3.156963 43 H 7.634214 1.078135 9.838971 2.947670 8.494962 44 H 3.143178 8.514654 6.402136 8.550169 1.079242 45 H 9.077918 2.730364 11.389653 2.164613 9.508800 46 H 7.400987 4.054913 8.961494 2.149079 7.064511 47 H 10.813173 5.066922 13.263506 3.409824 10.866012 48 H 9.468289 5.903219 11.264382 3.409808 8.822890 26 27 28 29 30 26 C 0.000000 27 C 2.414378 0.000000 28 C 1.385748 2.789743 0.000000 29 C 2.789064 1.387336 2.426413 0.000000 30 C 2.415169 2.415585 1.404218 1.402669 0.000000 31 C 3.720971 3.722344 2.454737 2.454605 1.428364 32 H 6.811334 6.166348 8.084431 7.547517 8.414257 33 H 5.790307 4.993862 6.893900 6.238088 7.094183 34 H 7.120142 6.543256 8.341588 7.854024 8.673590 35 H 6.285849 4.770300 7.235170 5.959641 7.101966 36 H 7.715552 6.432882 8.785980 7.679169 8.777410 37 H 6.507699 5.585631 7.613237 6.838523 7.764771 38 H 7.019372 5.339057 7.881975 6.424418 7.629217 39 H 8.919621 7.155622 9.823155 8.247143 9.530306 40 H 11.183337 10.307550 12.431501 11.647350 12.652023 41 H 11.304450 9.607987 12.258362 10.706930 11.993126 42 H 9.235684 8.561047 10.354464 9.756143 10.598633 43 H 2.919461 4.322260 4.253806 5.321084 5.300031 44 H 9.682367 8.199670 10.397848 9.027537 10.102963 45 H 1.082643 3.402742 2.128070 3.871569 3.388368 46 H 3.393447 1.081581 3.871309 2.142857 3.396526 47 H 2.144981 3.872471 1.082733 3.407840 2.158783 48 H 3.871905 2.146502 3.407980 1.082842 2.157143 31 32 33 34 35 31 C 0.000000 32 H 9.815719 0.000000 33 H 8.411806 3.262694 0.000000 34 H 10.035018 2.639980 1.772487 0.000000 35 H 8.345708 3.059148 4.286994 4.778385 0.000000 36 H 10.061268 2.491145 4.734906 4.559057 1.773444 37 H 9.076206 2.467174 4.860196 4.901739 1.771130 38 H 8.799387 4.055393 2.606506 3.476453 3.511990 39 H 10.688306 4.326941 4.558149 4.598590 3.573840 40 H 14.015505 4.504073 6.170596 4.678759 6.452083 41 H 13.150850 5.804974 6.624853 6.133839 5.565789 42 H 11.870885 4.958776 3.589286 2.554610 6.887102 43 H 6.633203 5.141888 4.699965 5.411734 5.965712 44 H 11.083434 7.042052 4.767047 5.203491 7.214663 45 H 4.580859 6.835116 5.988597 7.134968 6.740028 46 H 4.594772 5.616486 4.507991 6.046066 3.929272 47 H 2.677611 8.954206 7.779248 9.176133 8.247645 48 H 2.677527 8.080567 6.724954 8.377328 6.179569 36 37 38 39 40 36 H 0.000000 37 H 1.768578 0.000000 38 H 4.027525 4.837575 0.000000 39 H 3.196646 4.733742 2.466068 0.000000 40 H 4.947109 6.145793 6.109542 4.947577 0.000000 41 H 4.534730 6.297553 4.821050 2.487375 4.297963 42 H 6.470872 7.224569 4.539664 5.384303 4.762236 43 H 6.826099 5.590364 6.706736 8.404852 9.352046 44 H 7.391201 8.422804 3.728814 4.807896 7.298903 45 H 8.010520 6.707875 7.538141 9.409426 11.205389 46 H 5.624546 4.995992 4.430966 6.148095 9.571307 47 H 9.761534 8.516957 8.909996 10.875653 13.323476 48 H 7.936057 7.259565 6.510924 8.232097 12.000943 41 42 43 44 45 41 H 0.000000 42 H 6.284657 0.000000 43 H 10.517131 7.631086 0.000000 44 H 6.005147 4.170585 9.312184 0.000000 45 H 11.725026 9.275192 2.260221 10.151727 0.000000 46 H 8.601559 8.015698 4.800184 7.453181 4.297687 47 H 13.303005 11.163743 4.698759 11.323454 2.448258 48 H 10.666693 10.161457 6.340358 8.998391 4.954388 46 47 48 46 H 0.000000 47 H 4.954037 0.000000 48 H 2.471263 4.303236 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): 0.2701723 0.0617157 0.0586983 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 3073.8605294916 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000308 -0.000564 -0.000660 Rot= 1.000000 -0.000015 0.000038 -0.000014 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= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3563. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1643 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3563. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2836 2608. Error on total polarization charges = 0.01974 SCF Done: E(RB3LYP) = -1795.82258001 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000027519 -0.000036542 -0.000101300 2 9 -0.000080479 0.000012990 -0.000012404 3 9 -0.000026207 0.000007143 -0.000002176 4 8 0.000086024 0.000190832 0.000009978 5 7 0.000024503 0.000100359 0.000117989 6 7 -0.000032298 -0.000063141 0.000018126 7 7 -0.000229476 -0.000060964 -0.000160372 8 7 0.000241696 -0.000133277 -0.000040844 9 7 -0.000001968 -0.000013033 -0.000008516 10 6 -0.000088850 0.000004671 0.000079861 11 6 0.000025654 -0.000100582 0.000006678 12 6 0.000097865 0.000052993 0.000094825 13 6 -0.000053469 -0.000010414 -0.000124577 14 6 0.000004544 -0.000081187 -0.000054097 15 6 -0.000108643 0.000075634 0.000125459 16 6 -0.000091103 -0.000016019 0.000086115 17 6 -0.000030655 0.000042711 0.000004397 18 6 -0.000012344 -0.000033228 0.000066274 19 6 0.000056583 0.000001304 0.000076813 20 6 -0.000026896 -0.000010973 0.000007430 21 6 -0.000183445 -0.000284231 0.000193772 22 6 0.000069131 0.000054514 0.000003612 23 6 0.000073104 0.000004230 -0.000048786 24 6 0.000064110 -0.000041214 0.000058225 25 6 0.000142455 0.000286688 -0.000158183 26 6 0.000052638 0.000014430 0.000032189 27 6 0.000046955 0.000073573 -0.000185342 28 6 -0.000022875 -0.000045502 0.000092564 29 6 -0.000040901 -0.000001327 -0.000037369 30 6 -0.000023068 0.000002704 -0.000057128 31 6 -0.000056121 0.000014634 0.000035084 32 1 0.000086429 0.000013025 -0.000040445 33 1 0.000005654 0.000005263 0.000028366 34 1 -0.000000538 0.000021706 -0.000048207 35 1 -0.000002941 -0.000017584 -0.000002064 36 1 0.000043139 -0.000017288 0.000002614 37 1 -0.000015037 0.000013916 -0.000011363 38 1 -0.000058786 -0.000012792 -0.000052243 39 1 -0.000019740 0.000008264 0.000010626 40 1 -0.000015395 -0.000006705 0.000003327 41 1 -0.000007329 0.000000140 -0.000015445 42 1 -0.000004361 -0.000026620 0.000005211 43 1 0.000039222 -0.000005346 0.000006500 44 1 0.000007883 0.000001477 -0.000030261 45 1 -0.000001630 0.000005169 0.000017245 46 1 0.000059475 0.000009529 0.000008186 47 1 -0.000001508 -0.000010495 0.000030370 48 1 -0.000018522 0.000010568 -0.000030714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286688 RMS 0.000074639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265179 RMS 0.000058886 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= -5.11D-06 DEPred=-7.95D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 6.0521D-01 9.0223D-02 Trust test= 6.42D-01 RLast= 3.01D-02 DXMaxT set to 3.60D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00293 0.00590 0.00687 0.00778 Eigenvalues --- 0.00893 0.01092 0.01201 0.01478 0.01570 Eigenvalues --- 0.01599 0.01647 0.01695 0.01702 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02138 0.02140 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02279 Eigenvalues --- 0.02284 0.02288 0.02319 0.02412 0.02473 Eigenvalues --- 0.02515 0.02754 0.02916 0.03694 0.04731 Eigenvalues --- 0.04890 0.05044 0.05419 0.05498 0.05622 Eigenvalues --- 0.05841 0.06560 0.07621 0.09377 0.12893 Eigenvalues --- 0.14584 0.15887 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16021 0.16040 0.16084 0.16932 Eigenvalues --- 0.17220 0.18670 0.19278 0.21864 0.22101 Eigenvalues --- 0.22343 0.22545 0.23057 0.23614 0.23718 Eigenvalues --- 0.24072 0.24378 0.24636 0.24903 0.24978 Eigenvalues --- 0.24991 0.25000 0.25000 0.25013 0.25401 Eigenvalues --- 0.25844 0.26901 0.27810 0.28315 0.28540 Eigenvalues --- 0.30296 0.30889 0.31874 0.32803 0.34569 Eigenvalues --- 0.34669 0.34683 0.34798 0.35014 0.35185 Eigenvalues --- 0.35363 0.35575 0.35631 0.35639 0.35713 Eigenvalues --- 0.35790 0.35802 0.35869 0.36077 0.36181 Eigenvalues --- 0.36325 0.37890 0.40918 0.41410 0.41783 Eigenvalues --- 0.42303 0.42656 0.43343 0.44894 0.45346 Eigenvalues --- 0.45784 0.46448 0.46699 0.47066 0.47415 Eigenvalues --- 0.47562 0.48055 0.48301 0.48782 0.50381 Eigenvalues --- 0.51442 0.52248 0.52959 0.54060 0.58694 Eigenvalues --- 0.60983 0.65272 1.29889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.69887414D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04050 0.17718 -0.04788 -0.10494 -0.02836 RFO-DIIS coefs: -0.03650 Iteration 1 RMS(Cart)= 0.00371816 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33194 -0.00004 -0.00039 0.00003 -0.00036 3.33158 R2 3.25421 0.00003 -0.00020 0.00018 -0.00002 3.25419 R3 2.58016 -0.00004 -0.00016 0.00002 -0.00015 2.58001 R4 2.56279 0.00002 0.00050 -0.00017 0.00034 2.56313 R5 2.67999 0.00011 0.00020 0.00011 0.00031 2.68030 R6 1.84146 -0.00000 0.00001 0.00004 0.00005 1.84151 R7 2.57188 0.00018 -0.00016 0.00039 0.00024 2.57212 R8 2.75808 -0.00008 0.00015 -0.00008 0.00007 2.75815 R9 2.54315 -0.00010 -0.00014 -0.00013 -0.00027 2.54288 R10 2.45093 0.00005 0.00018 -0.00003 0.00015 2.45108 R11 2.61328 0.00010 -0.00011 0.00016 0.00005 2.61333 R12 2.50200 -0.00007 0.00002 -0.00008 -0.00006 2.50194 R13 2.50520 0.00010 0.00007 0.00017 0.00024 2.50544 R14 2.56609 0.00008 -0.00001 0.00005 0.00005 2.56613 R15 2.18614 -0.00000 0.00002 -0.00003 -0.00000 2.18614 R16 2.97132 0.00024 -0.00074 0.00097 0.00023 2.97156 R17 2.93637 -0.00003 -0.00028 0.00020 -0.00007 2.93629 R18 2.91693 0.00021 -0.00016 0.00035 0.00019 2.91712 R19 2.90826 0.00011 -0.00008 0.00021 0.00013 2.90839 R20 2.85751 0.00007 -0.00007 0.00023 0.00016 2.85766 R21 2.06247 -0.00008 0.00007 -0.00013 -0.00006 2.06241 R22 2.06028 0.00001 0.00003 -0.00002 0.00001 2.06029 R23 2.05549 -0.00005 0.00006 -0.00011 -0.00005 2.05544 R24 2.63688 0.00016 0.00002 0.00019 0.00021 2.63709 R25 2.64402 0.00003 -0.00011 0.00004 -0.00007 2.64395 R26 2.05818 -0.00001 0.00006 -0.00008 -0.00002 2.05816 R27 2.06253 -0.00004 -0.00000 -0.00002 -0.00002 2.06251 R28 2.06355 -0.00002 0.00002 -0.00004 -0.00002 2.06353 R29 2.61749 -0.00005 0.00009 -0.00009 -0.00001 2.61749 R30 2.63229 -0.00000 0.00012 -0.00003 0.00009 2.63238 R31 2.04332 -0.00002 -0.00000 -0.00001 -0.00001 2.04331 R32 2.59417 -0.00006 0.00011 -0.00012 -0.00001 2.59416 R33 2.78536 0.00006 -0.00010 0.00015 0.00006 2.78542 R34 2.61675 0.00003 -0.00013 0.00010 -0.00003 2.61671 R35 2.04414 0.00001 -0.00003 0.00003 0.00000 2.04415 R36 2.61520 -0.00004 -0.00012 -0.00001 -0.00013 2.61507 R37 2.04511 0.00002 -0.00005 0.00004 -0.00001 2.04510 R38 2.03889 0.00001 -0.00003 0.00006 0.00003 2.03892 R39 2.03738 0.00003 -0.00004 0.00007 0.00003 2.03741 R40 2.65576 0.00001 0.00005 -0.00003 0.00003 2.65579 R41 2.65380 0.00018 -0.00020 0.00031 0.00011 2.65390 R42 2.03947 0.00002 -0.00004 0.00009 0.00005 2.03952 R43 2.61868 -0.00009 0.00006 -0.00015 -0.00009 2.61860 R44 2.04590 0.00002 -0.00004 0.00007 0.00003 2.04593 R45 2.62168 -0.00008 0.00011 -0.00013 -0.00002 2.62166 R46 2.04389 -0.00005 0.00006 -0.00011 -0.00005 2.04384 R47 2.65359 0.00010 -0.00007 0.00015 0.00008 2.65367 R48 2.04607 0.00002 -0.00003 0.00005 0.00002 2.04609 R49 2.65066 0.00002 -0.00002 0.00002 0.00000 2.65066 R50 2.04628 0.00003 -0.00005 0.00008 0.00003 2.04630 R51 2.69922 -0.00006 0.00003 -0.00008 -0.00005 2.69917 A1 1.55845 0.00008 0.00001 0.00021 0.00022 1.55866 A2 1.89005 0.00002 -0.00045 0.00035 -0.00010 1.88995 A3 2.10472 -0.00005 -0.00002 0.00013 0.00011 2.10483 A4 1.90526 0.00009 0.00016 -0.00001 0.00014 1.90540 A5 2.27320 -0.00004 -0.00013 -0.00012 -0.00025 2.27295 A6 1.96575 0.00004 -0.00023 0.00026 0.00004 1.96579 A7 1.79747 0.00008 -0.00055 0.00082 0.00027 1.79774 A8 1.79779 0.00027 -0.00076 0.00134 0.00058 1.79837 A9 1.87110 0.00005 -0.00035 0.00052 0.00016 1.87126 A10 1.90318 -0.00007 -0.00018 -0.00037 -0.00055 1.90263 A11 1.92530 -0.00002 0.00028 -0.00043 -0.00015 1.92516 A12 1.92198 -0.00003 -0.00016 0.00033 0.00017 1.92215 A13 1.90742 0.00006 0.00042 -0.00004 0.00038 1.90780 A14 1.93387 0.00002 -0.00002 0.00000 -0.00002 1.93385 A15 1.94864 0.00008 0.00008 0.00026 0.00034 1.94897 A16 1.98196 -0.00001 -0.00037 0.00056 0.00019 1.98215 A17 1.85373 -0.00001 0.00012 -0.00013 -0.00001 1.85372 A18 1.92208 -0.00003 0.00000 0.00013 0.00012 1.92221 A19 1.88872 -0.00001 0.00014 -0.00039 -0.00025 1.88847 A20 1.86315 -0.00002 0.00006 -0.00052 -0.00046 1.86269 A21 1.96150 -0.00015 -0.00026 -0.00003 -0.00029 1.96122 A22 1.88620 0.00003 0.00009 -0.00007 0.00001 1.88621 A23 1.87243 0.00005 0.00000 -0.00003 -0.00003 1.87240 A24 1.89611 0.00004 0.00007 0.00009 0.00016 1.89627 A25 1.94460 0.00005 0.00014 -0.00002 0.00012 1.94473 A26 1.90141 -0.00002 -0.00003 0.00005 0.00002 1.90143 A27 2.15177 0.00008 -0.00024 0.00018 -0.00007 2.15170 A28 2.10877 -0.00003 0.00018 -0.00013 0.00005 2.10882 A29 2.02259 -0.00005 0.00006 -0.00004 0.00002 2.02261 A30 1.93297 0.00002 0.00019 -0.00007 0.00011 1.93308 A31 1.93260 0.00003 -0.00002 0.00008 0.00005 1.93266 A32 1.91420 -0.00001 -0.00000 0.00000 0.00000 1.91421 A33 1.89956 -0.00002 -0.00008 0.00004 -0.00005 1.89952 A34 1.89523 -0.00001 -0.00010 0.00004 -0.00006 1.89517 A35 1.88830 -0.00002 0.00002 -0.00009 -0.00007 1.88823 A36 1.97714 -0.00008 0.00018 -0.00031 -0.00013 1.97701 A37 2.10096 0.00004 -0.00018 0.00020 0.00001 2.10097 A38 2.20448 0.00004 0.00002 0.00005 0.00007 2.20455 A39 2.08475 0.00009 -0.00006 0.00019 0.00013 2.08488 A40 2.03276 -0.00008 0.00011 -0.00017 -0.00006 2.03269 A41 2.16568 -0.00001 -0.00004 -0.00002 -0.00006 2.16561 A42 2.13587 0.00003 -0.00001 0.00004 0.00003 2.13590 A43 2.06371 -0.00001 0.00026 -0.00015 0.00011 2.06382 A44 2.08357 -0.00002 -0.00025 0.00011 -0.00014 2.08343 A45 1.99645 0.00000 0.00005 -0.00003 0.00002 1.99647 A46 2.08175 0.00014 -0.00017 0.00040 0.00023 2.08198 A47 2.20498 -0.00014 0.00012 -0.00037 -0.00024 2.20474 A48 2.04304 0.00000 -0.00010 0.00002 -0.00008 2.04296 A49 2.11302 0.00001 -0.00002 0.00006 0.00003 2.11306 A50 2.12713 -0.00001 0.00012 -0.00008 0.00004 2.12717 A51 2.06436 -0.00001 -0.00012 -0.00000 -0.00012 2.06424 A52 2.11886 0.00001 -0.00010 0.00008 -0.00003 2.11883 A53 2.09996 0.00000 0.00022 -0.00007 0.00015 2.10011 A54 1.92679 -0.00022 0.00037 -0.00080 -0.00043 1.92636 A55 2.14695 0.00009 -0.00004 0.00023 0.00019 2.14714 A56 2.20943 0.00013 -0.00033 0.00056 0.00024 2.20967 A57 1.92695 -0.00004 -0.00001 -0.00015 -0.00016 1.92679 A58 2.10228 0.00004 -0.00012 0.00024 0.00013 2.10241 A59 2.25394 -0.00000 0.00013 -0.00009 0.00004 2.25398 A60 2.06583 -0.00002 -0.00013 -0.00000 -0.00013 2.06571 A61 2.08252 -0.00002 -0.00008 -0.00000 -0.00008 2.08244 A62 2.13483 0.00003 0.00021 0.00000 0.00021 2.13504 A63 2.12208 -0.00016 0.00023 -0.00047 -0.00024 2.12183 A64 2.09330 0.00012 -0.00012 0.00034 0.00022 2.09353 A65 2.06781 0.00003 -0.00011 0.00013 0.00002 2.06783 A66 1.99745 -0.00022 0.00078 -0.00134 -0.00056 1.99688 A67 2.12675 0.00009 -0.00034 0.00058 0.00024 2.12699 A68 2.15898 0.00013 -0.00044 0.00077 0.00033 2.15931 A69 2.11242 -0.00002 0.00006 -0.00007 -0.00002 2.11240 A70 2.10081 0.00001 0.00001 0.00000 0.00002 2.10082 A71 2.06994 0.00001 -0.00007 0.00007 0.00000 2.06994 A72 2.11163 -0.00001 0.00008 -0.00007 0.00001 2.11165 A73 2.07839 0.00004 0.00006 0.00007 0.00013 2.07852 A74 2.09317 -0.00002 -0.00014 -0.00000 -0.00015 2.09302 A75 2.09292 -0.00002 0.00003 -0.00005 -0.00002 2.09290 A76 2.09745 -0.00002 -0.00002 -0.00007 -0.00008 2.09737 A77 2.09281 0.00004 -0.00001 0.00012 0.00010 2.09291 A78 2.09347 -0.00005 0.00003 -0.00011 -0.00008 2.09340 A79 2.09746 0.00001 -0.00004 0.00000 -0.00004 2.09742 A80 2.09225 0.00005 0.00001 0.00011 0.00012 2.09237 A81 2.08811 0.00007 -0.00009 0.00017 0.00008 2.08819 A82 2.09668 -0.00003 0.00007 -0.00009 -0.00002 2.09666 A83 2.09839 -0.00004 0.00002 -0.00008 -0.00006 2.09833 A84 3.14088 0.00001 0.00000 0.00024 0.00025 3.14113 A85 3.14065 0.00003 -0.00000 0.00087 0.00087 3.14152 D1 0.00813 0.00003 0.00002 0.00110 0.00112 0.00925 D2 3.11440 -0.00000 0.00038 -0.00057 -0.00019 3.11421 D3 -0.00529 -0.00003 -0.00020 -0.00072 -0.00091 -0.00620 D4 3.13178 -0.00000 -0.00017 0.00003 -0.00014 3.13164 D5 -2.76413 -0.00000 -0.00048 -0.00213 -0.00261 -2.76674 D6 -0.68368 -0.00005 -0.00097 -0.00164 -0.00261 -0.68629 D7 1.44382 -0.00009 -0.00093 -0.00215 -0.00308 1.44074 D8 3.13691 0.00009 0.00011 0.00203 0.00214 3.13905 D9 -0.00467 0.00011 0.00026 0.00225 0.00250 -0.00216 D10 -1.01389 0.00004 0.00190 0.00048 0.00238 -1.01151 D11 1.07818 0.00002 0.00189 0.00053 0.00241 1.08059 D12 3.12599 0.00004 0.00189 0.00054 0.00243 3.12842 D13 2.12768 0.00001 0.00172 0.00021 0.00193 2.12962 D14 -2.06343 -0.00001 0.00171 0.00026 0.00197 -2.06147 D15 -0.01562 0.00001 0.00171 0.00027 0.00198 -0.01364 D16 0.00094 -0.00011 -0.00023 -0.00216 -0.00239 -0.00146 D17 -3.13621 -0.00004 -0.00030 -0.00074 -0.00103 -3.13725 D18 -3.14063 -0.00008 -0.00007 -0.00192 -0.00199 3.14056 D19 0.00540 -0.00001 -0.00014 -0.00049 -0.00063 0.00477 D20 -0.00859 -0.00002 0.00016 -0.00115 -0.00099 -0.00958 D21 -3.11237 0.00001 -0.00022 0.00063 0.00041 -3.11196 D22 0.00447 -0.00000 -0.00033 0.00060 0.00027 0.00474 D23 -3.13405 -0.00000 -0.00003 0.00015 0.00012 -3.13393 D24 0.00704 -0.00008 -0.00020 -0.00168 -0.00188 0.00516 D25 -3.13919 -0.00002 -0.00011 -0.00036 -0.00046 -3.13965 D26 0.00314 0.00006 0.00010 0.00106 0.00116 0.00430 D27 3.14009 -0.00002 0.00017 -0.00043 -0.00026 3.13983 D28 -0.00654 0.00002 0.00007 0.00044 0.00051 -0.00603 D29 3.13979 -0.00004 -0.00003 -0.00091 -0.00094 3.13885 D30 -0.91685 -0.00002 0.00244 -0.00025 0.00219 -0.91466 D31 1.26893 -0.00001 0.00220 0.00058 0.00278 1.27171 D32 -2.97199 -0.00004 0.00215 0.00016 0.00231 -2.96968 D33 -2.98515 0.00005 0.00295 -0.00030 0.00265 -2.98250 D34 -0.79938 0.00007 0.00271 0.00053 0.00324 -0.79613 D35 1.24289 0.00003 0.00266 0.00012 0.00278 1.24566 D36 1.16990 0.00001 0.00280 -0.00049 0.00232 1.17222 D37 -2.92751 0.00003 0.00257 0.00034 0.00291 -2.92460 D38 -0.88525 -0.00001 0.00251 -0.00007 0.00244 -0.88281 D39 1.14242 -0.00004 -0.00040 -0.00025 -0.00065 1.14176 D40 -0.94389 -0.00001 -0.00039 -0.00020 -0.00059 -0.94449 D41 -3.03864 -0.00004 -0.00048 -0.00032 -0.00080 -3.03944 D42 -3.09227 -0.00004 -0.00103 0.00035 -0.00068 -3.09295 D43 1.10461 -0.00002 -0.00102 0.00040 -0.00062 1.10399 D44 -0.99014 -0.00005 -0.00111 0.00028 -0.00083 -0.99097 D45 -0.97989 0.00002 -0.00062 0.00052 -0.00010 -0.97999 D46 -3.06620 0.00005 -0.00061 0.00056 -0.00004 -3.06624 D47 1.12224 0.00002 -0.00070 0.00045 -0.00025 1.12199 D48 -3.10366 0.00008 0.00036 0.00099 0.00135 -3.10231 D49 0.04966 0.00006 0.00053 0.00012 0.00065 0.05031 D50 1.12656 -0.00000 0.00038 0.00064 0.00102 1.12757 D51 -2.00331 -0.00003 0.00055 -0.00023 0.00031 -2.00299 D52 -0.99440 -0.00001 0.00031 0.00025 0.00056 -0.99384 D53 2.15892 -0.00004 0.00048 -0.00062 -0.00014 2.15877 D54 1.12779 0.00001 -0.00130 0.00165 0.00035 1.12813 D55 -0.98118 -0.00000 -0.00130 0.00160 0.00029 -0.98089 D56 -3.06388 0.00000 -0.00131 0.00166 0.00035 -3.06353 D57 -1.09082 -0.00002 -0.00087 0.00061 -0.00025 -1.09107 D58 3.08340 -0.00003 -0.00087 0.00056 -0.00031 3.08309 D59 1.00070 -0.00002 -0.00087 0.00062 -0.00025 1.00045 D60 -3.12139 0.00003 -0.00102 0.00140 0.00038 -3.12102 D61 1.05282 0.00002 -0.00102 0.00134 0.00032 1.05315 D62 -1.02988 0.00002 -0.00103 0.00141 0.00038 -1.02950 D63 1.92276 -0.00003 -0.00065 -0.00002 -0.00067 1.92209 D64 -1.25910 -0.00007 -0.00024 -0.00193 -0.00217 -1.26127 D65 -2.16052 0.00005 -0.00084 0.00086 0.00002 -2.16050 D66 0.94081 0.00001 -0.00043 -0.00105 -0.00148 0.93934 D67 -0.11400 0.00001 -0.00064 0.00016 -0.00047 -0.11447 D68 2.98733 -0.00003 -0.00022 -0.00175 -0.00197 2.98536 D69 0.00810 0.00001 -0.00007 -0.00013 -0.00020 0.00790 D70 -3.13425 -0.00001 -0.00001 -0.00030 -0.00031 -3.13456 D71 3.13850 0.00003 -0.00024 0.00070 0.00047 3.13897 D72 -0.00385 0.00002 -0.00018 0.00053 0.00035 -0.00349 D73 3.13442 0.00000 0.00007 0.00012 0.00019 3.13461 D74 0.00204 0.00001 0.00024 0.00004 0.00028 0.00232 D75 0.00372 -0.00002 0.00023 -0.00069 -0.00046 0.00326 D76 -3.12866 -0.00002 0.00040 -0.00077 -0.00037 -3.12903 D77 -3.14063 -0.00002 0.00008 -0.00023 -0.00016 -3.14079 D78 0.00148 -0.00001 0.00001 -0.00016 -0.00014 0.00134 D79 0.00169 -0.00000 0.00002 -0.00006 -0.00005 0.00165 D80 -3.13937 0.00000 -0.00005 0.00001 -0.00003 -3.13941 D81 -0.00154 0.00001 -0.00013 0.00039 0.00026 -0.00128 D82 -3.14064 0.00001 0.00000 0.00013 0.00013 -3.14050 D83 3.13074 0.00001 -0.00030 0.00047 0.00017 3.13091 D84 -0.00836 0.00000 -0.00016 0.00021 0.00004 -0.00832 D85 0.00180 0.00002 0.00034 0.00025 0.00058 0.00238 D86 -3.13477 -0.00001 0.00030 -0.00059 -0.00028 -3.13505 D87 3.14007 0.00003 0.00001 0.00073 0.00074 3.14081 D88 0.00351 -0.00001 -0.00002 -0.00010 -0.00012 0.00339 D89 -3.02692 -0.00002 -0.00063 -0.00083 -0.00146 -3.02838 D90 0.11558 -0.00001 -0.00076 -0.00052 -0.00128 0.11431 D91 0.11814 -0.00002 -0.00029 -0.00134 -0.00163 0.11651 D92 -3.02254 -0.00002 -0.00042 -0.00102 -0.00144 -3.02399 D93 3.14156 0.00001 -0.00009 0.00026 0.00016 -3.14146 D94 0.00078 -0.00001 0.00010 -0.00028 -0.00018 0.00060 D95 -0.00056 0.00000 -0.00003 0.00018 0.00015 -0.00041 D96 -3.14134 -0.00001 0.00016 -0.00036 -0.00020 -3.14153 D97 3.14157 -0.00001 0.00015 -0.00042 -0.00027 3.14130 D98 -0.00085 0.00001 -0.00004 0.00012 0.00008 -0.00076 D99 -0.00249 -0.00001 0.00001 -0.00016 -0.00015 -0.00264 D100 3.13828 0.00001 -0.00018 0.00038 0.00020 3.13849 D101 -3.13585 0.00000 -0.00011 0.00012 0.00001 -3.13584 D102 0.01327 -0.00000 -0.00012 0.00001 -0.00011 0.01316 D103 0.00485 -0.00001 0.00002 -0.00019 -0.00017 0.00468 D104 -3.12921 -0.00001 0.00001 -0.00030 -0.00029 -3.12950 D105 3.13684 -0.00000 0.00010 -0.00011 -0.00001 3.13683 D106 -0.00336 -0.00000 0.00014 -0.00018 -0.00003 -0.00339 D107 -0.00388 0.00001 -0.00003 0.00020 0.00017 -0.00371 D108 3.13911 0.00000 0.00002 0.00013 0.00015 3.13926 D109 -0.00265 0.00000 -0.00001 0.00010 0.00009 -0.00256 D110 -3.14018 -0.00000 0.00002 -0.00005 -0.00003 -3.14021 D111 3.13155 0.00001 -0.00001 0.00021 0.00020 3.13175 D112 -0.00598 0.00000 0.00002 0.00006 0.00008 -0.00590 D113 0.00072 -0.00000 0.00003 -0.00012 -0.00008 0.00064 D114 -3.13986 -0.00000 -0.00003 0.00001 -0.00002 -3.13988 D115 3.14091 -0.00000 -0.00001 -0.00005 -0.00006 3.14084 D116 0.00032 0.00000 -0.00007 0.00007 -0.00000 0.00032 D117 -0.00061 -0.00000 0.00002 -0.00001 0.00000 -0.00061 D118 -3.14141 -0.00000 0.00007 -0.00017 -0.00010 -3.14151 D119 3.13693 0.00000 -0.00001 0.00013 0.00012 3.13705 D120 -0.00387 -0.00000 0.00005 -0.00003 0.00002 -0.00385 D121 0.00157 0.00000 -0.00003 0.00002 -0.00000 0.00156 D122 -3.14082 0.00000 -0.00008 0.00018 0.00010 -3.14072 D123 -3.14103 -0.00000 0.00004 -0.00010 -0.00007 -3.14110 D124 -0.00023 0.00000 -0.00002 0.00006 0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.014733 0.001800 NO RMS Displacement 0.003718 0.001200 NO Predicted change in Energy=-2.337960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746762 -1.704545 2.556768 2 9 0 -3.575627 -1.132886 1.758051 3 9 0 -7.063443 -1.205499 -1.379852 4 8 0 -0.922446 0.290445 -1.313185 5 7 0 -2.134527 2.082705 0.697957 6 7 0 1.560526 -1.014155 0.220370 7 7 0 -1.818558 2.806097 -0.410861 8 7 0 -3.449591 3.837124 0.755234 9 7 0 8.709488 0.927554 -1.610403 10 6 0 -1.587880 -0.204549 -0.162576 11 6 0 -0.888629 -1.555981 0.234123 12 6 0 -1.445416 0.829327 0.988581 13 6 0 -3.075075 -0.472636 -0.477715 14 6 0 -0.809871 -2.526338 -0.957891 15 6 0 0.481795 -1.370843 0.846041 16 6 0 -3.990861 -0.921636 0.474714 17 6 0 -3.579596 -0.284262 -1.769035 18 6 0 2.666194 -0.968120 1.049726 19 6 0 -5.326309 -1.175019 0.208411 20 6 0 -4.913464 -0.524067 -2.091092 21 6 0 -3.109081 2.716167 1.375970 22 6 0 2.410760 -1.310079 2.354455 23 6 0 -5.760363 -0.965714 -1.089741 24 6 0 3.970614 -0.569513 0.490965 25 6 0 -2.636340 3.844341 -0.332227 26 6 0 5.148949 -0.634899 1.254085 27 6 0 4.055155 -0.109988 -0.833417 28 6 0 6.368393 -0.250897 0.719602 29 6 0 5.270744 0.276008 -1.379325 30 6 0 6.438590 0.209262 -0.605267 31 6 0 7.693149 0.606155 -1.160882 32 1 0 -1.516885 -2.010041 1.002389 33 1 0 -0.387139 1.050097 1.129897 34 1 0 -1.853455 0.444861 1.920657 35 1 0 -0.173343 -2.121725 -1.743589 36 1 0 -1.802977 -2.713207 -1.370260 37 1 0 -0.392555 -3.480172 -0.628562 38 1 0 -1.088953 1.248662 -1.374158 39 1 0 -2.899998 0.051701 -2.540025 40 1 0 -5.994742 -1.520484 0.985560 41 1 0 -5.286715 -0.373994 -3.095763 42 1 0 -3.526755 2.337841 2.296049 43 1 0 3.087606 -1.349381 3.192755 44 1 0 -2.640399 4.624262 -1.078236 45 1 0 5.120803 -0.995063 2.274691 46 1 0 3.154775 -0.057724 -1.430360 47 1 0 7.267805 -0.308193 1.319691 48 1 0 5.320485 0.629815 -2.401541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432583 0.000000 3 F 8.760441 4.692181 0.000000 4 O 4.662915 4.300900 6.320929 0.000000 5 N 5.108841 3.679754 6.278836 2.953985 0.000000 6 N 2.568581 5.362707 8.773264 3.196705 4.844795 7 N 5.977757 4.827739 6.673879 2.818814 1.361106 8 N 7.180877 5.071738 6.560988 4.821178 2.193323 9 N 9.364735 12.904106 15.918179 9.657556 11.146997 10 C 3.885276 2.915778 5.697847 1.418352 2.504170 11 C 2.844513 3.117905 6.391876 2.409273 3.873943 12 C 3.699373 2.996692 6.427458 2.421161 1.459551 13 C 5.033102 2.384352 4.154278 2.431895 2.965906 14 C 3.930812 4.119157 6.405453 2.841333 5.073442 15 C 1.762994 4.165461 7.868454 3.064968 4.335211 16 C 5.233828 1.365283 3.600105 3.752453 3.538627 17 C 6.280696 3.627742 3.624545 2.756544 3.711712 18 C 2.549062 6.284044 10.031203 4.477239 5.698964 19 C 6.532792 2.338385 2.353963 4.884348 4.586926 20 C 7.418510 4.120239 2.364873 4.146902 4.721921 21 C 5.983686 3.896006 6.213775 4.230491 1.345635 22 C 1.722041 6.018632 10.184130 5.208025 5.908858 23 C 7.495703 3.593179 1.356348 5.003330 5.063142 24 C 3.993628 7.672592 11.209588 5.285501 6.659569 25 C 7.112088 5.479444 6.796884 4.065696 2.101537 26 C 4.713850 8.753297 12.506228 6.656499 7.793823 27 C 4.998143 8.123476 11.185793 5.016675 6.742786 28 C 6.090239 10.036923 13.628396 7.588254 8.817358 29 C 6.315206 9.491385 12.422843 6.193560 7.900461 30 C 6.786606 10.376472 13.598030 7.395443 8.871668 31 C 8.210515 11.769867 14.868996 8.622722 10.110326 32 H 2.762883 2.361958 6.089882 3.317753 4.150269 33 H 3.302989 3.914901 7.480614 2.613862 2.075142 34 H 3.433032 2.341283 6.384436 3.368732 2.063136 35 H 4.417432 4.981448 6.960263 2.562219 5.242577 36 H 4.789584 3.927599 5.472274 3.130579 5.233375 37 H 3.820631 4.619267 7.087971 3.868727 5.978271 38 H 5.248186 4.654681 6.458906 0.974485 2.466275 39 H 6.508499 4.509233 4.501203 2.339413 3.898134 40 H 6.924626 2.568870 2.614672 5.855928 5.288379 41 H 8.374026 5.202235 2.606245 4.760873 5.510351 42 H 5.888277 3.512516 6.210931 4.899064 2.134782 43 H 2.451565 6.819378 11.134327 6.250843 6.728588 44 H 8.046111 6.485670 7.323961 4.667818 3.141700 45 H 4.440176 8.712853 12.722257 7.144665 8.037323 46 H 4.940418 7.524643 10.282603 4.093737 6.089982 47 H 6.782637 10.883579 14.610864 8.623840 9.721460 48 H 7.138137 9.977481 12.560808 6.346169 8.203351 6 7 8 9 10 6 N 0.000000 7 N 5.139162 0.000000 8 N 6.994445 2.254565 0.000000 9 N 7.630834 10.761392 12.724191 0.000000 10 C 3.273311 3.029661 4.543508 10.460097 0.000000 11 C 2.508410 4.506495 5.992968 10.084347 1.572479 12 C 3.608915 2.450570 3.621879 10.482674 1.553820 13 C 4.719042 3.511893 4.498273 11.921385 1.543675 14 C 3.048570 5.454499 7.099054 10.147578 2.574593 15 C 1.297054 4.931354 6.525869 8.888851 2.580912 16 C 5.557980 4.404446 4.797652 13.002541 2.587407 17 C 5.559796 3.807390 4.834735 12.349706 2.560078 18 C 1.382915 6.040780 7.783310 6.869590 4.488859 19 C 6.888724 5.342013 5.379838 14.308477 3.880116 20 C 6.891704 4.846815 5.409666 13.708504 3.857561 21 C 6.087359 2.205969 1.325822 12.320557 3.634798 22 C 2.316202 6.517439 7.962094 7.771813 4.852501 23 C 7.437348 5.497751 5.640111 14.602470 4.341500 24 C 2.465655 6.761845 8.634104 5.395728 5.608669 25 C 6.443914 1.323972 1.357940 11.784277 4.185876 26 C 3.753557 7.947242 9.704780 4.829491 6.897608 27 C 2.855024 6.571347 8.626976 4.831461 5.683556 28 C 4.893606 8.811885 10.635131 3.506907 8.005165 29 C 4.241375 7.589300 9.658268 3.507544 6.982273 30 C 5.096463 8.658050 10.620192 2.585193 8.049312 31 C 6.491713 9.791570 11.758883 1.156854 9.369704 32 H 3.327732 5.028267 6.163261 10.956042 2.149881 33 H 2.980230 2.739787 4.157705 9.501204 2.164809 34 H 4.083499 3.318528 3.925979 11.147965 2.198209 35 H 2.844318 5.363425 7.244709 9.392578 2.859385 36 H 4.090236 5.602090 7.080672 11.127656 2.792515 37 H 3.258289 6.449656 8.050043 10.160671 3.517905 38 H 3.831787 1.971261 4.099642 9.806547 1.956701 39 H 5.352766 3.645484 5.048784 11.679533 2.727560 40 H 7.610779 6.173315 5.935892 15.130972 4.740289 41 H 7.634871 5.417545 5.994891 14.134851 4.723736 42 H 6.436206 3.234898 2.151259 12.921878 4.033338 43 H 3.358486 7.370515 8.693463 7.736945 5.867627 44 H 7.150237 2.103933 2.153135 11.948589 5.026295 45 H 4.110496 8.355581 9.955423 5.627529 7.181337 46 H 2.486222 5.828798 7.972724 5.644291 4.911375 47 H 5.854906 9.759897 11.504992 3.491557 8.979477 48 H 4.869737 7.724308 9.857296 3.492834 7.309899 11 12 13 14 15 11 C 0.000000 12 C 2.562989 0.000000 13 C 2.541829 2.549690 0.000000 14 C 1.539056 3.931051 3.095062 0.000000 15 C 1.512211 2.928346 3.900055 2.501549 0.000000 16 C 3.175551 3.131967 1.395488 3.840068 4.510468 17 C 3.587647 3.660499 1.399119 3.654618 4.951180 18 C 3.694259 4.487749 5.961606 4.305996 2.230531 19 C 4.454077 4.437048 2.456047 4.856392 5.846281 20 C 4.761383 4.831502 2.446489 4.704541 6.201017 21 C 4.948280 2.545194 3.688600 6.182001 5.466156 22 C 3.929662 4.616576 6.230320 4.777383 2.449471 23 C 5.082797 5.114720 2.797941 5.192331 6.547971 24 C 4.965010 5.615850 7.112627 5.364829 3.597230 25 C 5.704272 3.500448 4.341652 6.656800 6.189444 26 C 6.192016 6.760186 8.405952 6.631585 4.742409 27 C 5.260374 5.870117 7.148301 5.433482 4.144784 28 C 7.389404 7.892709 9.521650 7.714862 5.993521 29 C 6.625501 7.142825 8.427696 6.708549 5.531582 30 C 7.583455 8.067365 9.538924 7.755517 6.331384 31 C 8.959229 9.390600 10.843669 9.063944 7.742085 32 H 1.091380 2.840301 2.642400 2.146888 2.104221 33 H 2.800990 1.090257 3.482546 4.162745 2.587773 34 H 2.789024 1.087693 2.843650 4.266513 3.147216 35 H 2.177853 4.218013 3.569591 1.089129 2.774746 36 H 2.179277 4.271011 2.726725 1.091434 3.454580 37 H 2.166293 4.721807 4.032858 1.091976 2.718127 38 H 3.239246 2.425993 2.776897 3.808121 3.776021 39 H 3.784990 3.895071 2.135112 3.676692 4.992555 40 H 5.161232 5.120350 3.429813 5.627756 6.479768 41 H 5.641666 5.734581 3.428594 5.407884 7.057424 42 H 5.135475 2.883931 3.974489 6.452118 5.650251 43 H 4.960507 5.491215 7.226317 5.814071 3.506818 44 H 6.556400 4.483441 5.150527 7.382167 7.027960 45 H 6.371171 6.935252 8.661471 6.925842 4.868536 46 H 4.622163 5.272561 6.315909 4.694220 3.748480 47 H 8.322430 8.793396 10.499184 8.680807 6.885020 48 H 7.090663 7.570346 8.683428 7.044621 6.161358 16 17 18 19 20 16 C 0.000000 17 C 2.368501 0.000000 18 C 6.682004 6.886433 0.000000 19 C 1.385115 2.784735 8.039324 0.000000 20 C 2.755471 1.392993 8.216638 2.425262 0.000000 21 C 3.850119 4.372073 6.858149 4.628242 5.076951 22 C 6.683193 7.344375 1.372772 8.030317 8.603776 23 C 2.362329 2.383602 8.693916 1.384706 1.383833 24 C 7.969275 7.886358 1.473979 9.320905 9.251807 25 C 5.020002 4.472081 7.292903 5.720331 5.230858 26 C 9.177460 9.243901 2.513339 10.541167 10.604464 27 C 8.191969 7.693840 2.492354 9.499030 9.065833 28 C 10.383834 10.254604 3.785455 11.742290 11.629915 29 C 9.520984 8.876615 3.772509 10.813137 10.240353 30 C 10.546029 10.097622 4.284413 11.873970 11.472340 31 C 11.896445 11.324199 5.712741 13.211883 12.691312 32 H 2.753837 3.861849 4.311148 3.979871 4.828508 33 H 4.159785 4.513990 3.660938 5.495060 5.774113 34 H 2.920029 4.138238 4.814796 4.197203 5.137763 35 H 4.575426 3.870333 4.146852 5.591031 5.014182 36 H 3.376461 3.035650 5.373560 4.155971 3.871313 37 H 4.550948 4.655293 4.299186 5.509646 5.596086 38 H 4.068119 2.951117 4.989034 5.131661 4.275915 39 H 3.350526 1.081273 6.701406 3.865971 2.141750 40 H 2.152933 3.866390 8.678769 1.081716 3.409956 41 H 3.837637 2.163912 8.988149 3.400114 1.082221 42 H 3.762558 4.837677 7.129889 4.465065 5.418531 43 H 7.594432 8.378867 2.217098 8.929204 9.623788 44 H 5.915436 5.045087 7.997679 6.519297 5.718215 45 H 9.288042 9.620494 2.743423 10.651012 10.953009 46 H 7.445520 6.746686 2.686700 8.709920 8.108670 47 H 11.306982 11.278604 4.656523 12.672728 12.651615 48 H 9.868181 8.969227 4.637876 11.109613 10.303471 21 22 23 24 25 21 C 0.000000 22 C 6.901937 0.000000 23 C 5.163843 8.874025 0.000000 24 C 7.854999 2.540508 9.866485 0.000000 25 C 2.100998 7.698021 5.785323 7.988217 0.000000 26 C 8.912887 3.027270 11.163156 1.405383 9.120894 27 C 8.012167 3.782431 9.856082 1.404386 7.788711 28 C 9.952728 4.411062 12.283786 2.429636 9.947992 29 C 9.152458 4.963496 11.104551 2.429656 8.737929 30 C 10.068162 5.224152 12.264980 2.810537 9.779709 31 C 11.294952 6.628211 13.545214 4.238875 10.856835 32 H 5.001170 4.212414 4.845073 5.696431 6.108041 33 H 3.200830 3.859820 6.153196 4.692695 3.873566 34 H 2.651813 4.631579 5.129927 6.082167 4.152693 35 H 6.461842 4.912263 5.742706 4.957315 6.606984 36 H 6.223005 5.796366 4.335127 6.433812 6.691296 37 H 7.056365 4.633171 5.945465 5.363070 7.666217 38 H 3.714525 5.718190 5.177492 5.690665 3.196495 39 H 4.741109 7.349459 3.364542 7.535126 4.396363 40 H 5.140883 8.518839 2.160920 10.022839 6.465042 41 H 5.855560 9.477988 2.144435 9.929803 5.697013 42 H 1.078948 6.968847 5.231257 8.241456 3.157565 43 H 7.630748 1.078152 9.837353 2.947468 8.494928 44 H 3.143821 8.515514 6.401729 8.552379 1.079269 45 H 9.072592 2.729456 11.389470 2.164649 9.507320 46 H 7.403097 4.055462 8.967728 2.149188 7.068877 47 H 10.808778 5.066103 13.265401 3.409771 10.865747 48 H 9.469954 5.903319 11.271722 3.409857 8.827587 26 27 28 29 30 26 C 0.000000 27 C 2.414453 0.000000 28 C 1.385703 2.789766 0.000000 29 C 2.789163 1.387323 2.426511 0.000000 30 C 2.415154 2.415520 1.404261 1.402670 0.000000 31 C 3.720918 3.722244 2.454738 2.454539 1.428339 32 H 6.810853 6.166686 8.084069 7.547880 8.414241 33 H 5.788169 4.993433 6.891889 6.237551 7.092839 34 H 7.116450 6.542511 8.338189 7.853190 8.671436 35 H 6.286772 4.770292 7.236132 5.959857 7.102600 36 H 7.715947 6.432936 8.786455 7.679390 8.777783 37 H 6.507550 5.584105 7.612895 6.837067 7.763827 38 H 7.026157 5.347913 7.889519 6.433648 7.637764 39 H 8.924811 7.163296 9.829538 8.255821 9.538205 40 H 11.182050 10.310122 12.430997 11.650376 12.653478 41 H 11.308950 9.615531 12.264326 10.715811 12.001064 42 H 9.229882 8.559836 10.348947 9.754769 10.595121 43 H 2.918572 4.322304 4.252848 5.320893 5.299380 44 H 9.683617 8.203871 10.399891 9.032395 10.106629 45 H 1.082658 3.402838 2.128043 3.871684 3.388380 46 H 3.393539 1.081553 3.871304 2.142734 3.396395 47 H 2.144899 3.872503 1.082743 3.407965 2.158893 48 H 3.872018 2.146480 3.408122 1.082857 2.157226 31 32 33 34 35 31 C 0.000000 32 H 9.815751 0.000000 33 H 8.410458 3.264511 0.000000 34 H 10.032923 2.642544 1.772482 0.000000 35 H 8.346411 3.059081 4.285217 4.778791 0.000000 36 H 10.061731 2.491135 4.734748 4.561368 1.773396 37 H 9.075244 2.466862 4.859583 4.902921 1.771079 38 H 8.808156 4.055891 2.608115 3.476545 3.512026 39 H 10.696926 4.325793 4.558463 4.598643 3.576694 40 H 14.017424 4.504570 6.170408 4.678381 6.457433 41 H 13.159838 5.803716 6.624959 6.133699 5.570414 42 H 11.867408 4.961573 3.588229 2.554257 6.888525 43 H 6.632444 5.141548 4.699652 5.408476 5.966389 44 H 11.087571 7.043100 4.767356 5.203848 7.213695 45 H 4.580833 6.834313 5.985871 7.130147 6.741211 46 H 4.594583 5.617314 4.508585 6.046840 3.928686 47 H 2.677722 8.953645 7.776833 9.172002 8.248834 48 H 2.677561 8.081163 6.724928 8.377410 6.179483 36 37 38 39 40 36 H 0.000000 37 H 1.768514 0.000000 38 H 4.025699 4.837640 0.000000 39 H 3.196330 4.734458 2.464112 0.000000 40 H 4.954127 6.150632 6.107635 4.947622 0.000000 41 H 4.537148 6.299860 4.818521 2.487263 4.298016 42 H 6.475054 7.226745 4.538680 5.385803 4.763928 43 H 6.826341 5.590550 6.711942 8.407093 9.348264 44 H 7.390873 8.422402 3.726826 4.807549 7.298546 45 H 8.011019 6.708335 7.543837 9.413313 11.202378 46 H 5.624456 4.993954 4.440611 6.156591 9.575490 47 H 9.762122 8.516939 8.917175 10.881689 13.322029 48 H 7.936186 7.257704 6.520688 8.241950 12.005440 41 42 43 44 45 41 H 0.000000 42 H 6.286743 0.000000 43 H 10.517894 7.625579 0.000000 44 H 6.004662 4.171228 9.313206 0.000000 45 H 11.727913 9.267630 2.258821 10.151610 0.000000 46 H 8.610014 8.016714 4.800633 7.458487 4.297822 47 H 13.308514 11.156940 4.697500 11.324825 2.448149 48 H 10.677184 10.161612 6.340277 9.004577 4.954518 46 47 48 46 H 0.000000 47 H 4.954042 0.000000 48 H 2.471073 4.303426 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): 0.2703943 0.0616956 0.0586725 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 3073.7316124672 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000172 -0.000183 0.000491 Rot= 1.000000 0.000001 -0.000014 0.000021 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= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2607 160. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1654 1448. Error on total polarization charges = 0.01974 SCF Done: E(RB3LYP) = -1795.82258226 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 -0.000010914 0.000028418 0.000012461 2 9 -0.000032876 -0.000001682 0.000005674 3 9 0.000072236 0.000014081 0.000015763 4 8 0.000110843 -0.000002731 0.000038430 5 7 -0.000076951 -0.000065448 -0.000122672 6 7 -0.000066494 0.000028650 0.000014366 7 7 0.000069520 0.000041927 0.000033650 8 7 0.000046485 -0.000060929 0.000013096 9 7 0.000002643 0.000017183 0.000007992 10 6 -0.000030876 0.000063184 -0.000028531 11 6 0.000018356 -0.000087581 0.000013088 12 6 0.000049821 0.000033712 0.000051850 13 6 -0.000035486 -0.000031812 -0.000025330 14 6 0.000003361 -0.000028651 -0.000045557 15 6 -0.000006037 -0.000031551 0.000010448 16 6 -0.000075963 -0.000010322 0.000011714 17 6 -0.000045438 0.000004687 -0.000029592 18 6 -0.000016590 -0.000018894 0.000033161 19 6 0.000085412 -0.000000252 0.000068667 20 6 0.000033400 0.000004229 0.000015312 21 6 -0.000008280 0.000075322 0.000119399 22 6 0.000044388 -0.000011604 -0.000025686 23 6 -0.000100671 -0.000005735 -0.000065491 24 6 0.000043537 -0.000009016 0.000039989 25 6 -0.000050951 -0.000004632 -0.000016944 26 6 0.000028272 0.000004491 0.000025744 27 6 0.000035129 0.000043804 -0.000136592 28 6 -0.000006332 -0.000025848 0.000062656 29 6 -0.000035548 -0.000002541 -0.000015757 30 6 -0.000012302 0.000022243 -0.000023040 31 6 -0.000040836 -0.000038429 -0.000003875 32 1 0.000037236 0.000026277 -0.000020908 33 1 0.000000696 -0.000001538 0.000012417 34 1 -0.000005079 0.000023569 -0.000030981 35 1 -0.000002811 -0.000006558 0.000000261 36 1 0.000019230 -0.000001946 0.000004839 37 1 -0.000014298 0.000013257 0.000002822 38 1 -0.000035330 0.000017473 -0.000024093 39 1 -0.000009664 0.000003963 0.000013665 40 1 -0.000014831 -0.000003693 0.000000688 41 1 -0.000014133 -0.000001003 -0.000010493 42 1 -0.000000591 -0.000003799 -0.000007717 43 1 0.000018072 -0.000009542 -0.000001377 44 1 0.000005526 -0.000013345 -0.000001692 45 1 0.000003150 0.000006279 0.000001633 46 1 0.000030616 0.000002475 0.000011348 47 1 0.000001097 -0.000004344 0.000013889 48 1 -0.000009746 0.000008201 -0.000018694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136592 RMS 0.000037806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137962 RMS 0.000024921 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= -2.26D-06 DEPred=-2.34D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 6.0521D-01 4.0424D-02 Trust test= 9.65D-01 RLast= 1.35D-02 DXMaxT set to 3.60D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00309 0.00471 0.00648 0.00748 Eigenvalues --- 0.00879 0.01078 0.01201 0.01484 0.01520 Eigenvalues --- 0.01602 0.01643 0.01696 0.01731 0.01753 Eigenvalues --- 0.01939 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02145 0.02155 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02351 0.02454 0.02474 Eigenvalues --- 0.02516 0.02906 0.03489 0.03918 0.04725 Eigenvalues --- 0.04905 0.05093 0.05445 0.05495 0.05632 Eigenvalues --- 0.05852 0.06770 0.07656 0.09431 0.12912 Eigenvalues --- 0.15018 0.15933 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16013 0.16022 0.16041 0.16092 0.16927 Eigenvalues --- 0.17229 0.18708 0.19247 0.21939 0.22223 Eigenvalues --- 0.22607 0.23011 0.23043 0.23640 0.23911 Eigenvalues --- 0.24066 0.24427 0.24675 0.24946 0.24974 Eigenvalues --- 0.25000 0.25000 0.25012 0.25216 0.25458 Eigenvalues --- 0.26091 0.26858 0.27842 0.28402 0.29178 Eigenvalues --- 0.29871 0.30852 0.32045 0.32354 0.34568 Eigenvalues --- 0.34674 0.34756 0.34812 0.35000 0.35178 Eigenvalues --- 0.35314 0.35581 0.35627 0.35636 0.35720 Eigenvalues --- 0.35786 0.35799 0.35848 0.36083 0.36203 Eigenvalues --- 0.36256 0.37981 0.40987 0.41423 0.41945 Eigenvalues --- 0.42235 0.42682 0.43322 0.45018 0.45417 Eigenvalues --- 0.45932 0.46436 0.46779 0.47067 0.47438 Eigenvalues --- 0.47622 0.48064 0.48276 0.48844 0.50714 Eigenvalues --- 0.51140 0.52619 0.53095 0.54048 0.58965 Eigenvalues --- 0.61337 0.65313 1.30072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.41059178D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44200 -0.09535 -0.16922 -0.10070 -0.01647 RFO-DIIS coefs: -0.01727 -0.04300 Iteration 1 RMS(Cart)= 0.00232854 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33158 0.00001 -0.00072 0.00044 -0.00028 3.33130 R2 3.25419 0.00003 -0.00016 0.00025 0.00009 3.25428 R3 2.58001 -0.00000 -0.00026 0.00015 -0.00011 2.57990 R4 2.56313 -0.00008 0.00076 -0.00063 0.00013 2.56326 R5 2.68030 0.00003 0.00044 -0.00022 0.00023 2.68052 R6 1.84151 0.00002 0.00008 -0.00001 0.00007 1.84158 R7 2.57212 -0.00000 0.00014 -0.00007 0.00006 2.57218 R8 2.75815 -0.00002 0.00033 -0.00030 0.00004 2.75819 R9 2.54288 0.00004 -0.00042 0.00035 -0.00007 2.54281 R10 2.45108 -0.00001 0.00027 -0.00021 0.00006 2.45114 R11 2.61333 0.00004 -0.00011 0.00010 -0.00001 2.61332 R12 2.50194 -0.00000 -0.00002 0.00002 -0.00000 2.50194 R13 2.50544 -0.00005 0.00035 -0.00034 0.00001 2.50545 R14 2.56613 0.00001 -0.00004 0.00000 -0.00004 2.56610 R15 2.18614 0.00000 -0.00000 -0.00002 -0.00002 2.18611 R16 2.97156 0.00009 -0.00053 0.00071 0.00018 2.97173 R17 2.93629 0.00005 -0.00016 0.00019 0.00003 2.93633 R18 2.91712 0.00014 -0.00036 0.00074 0.00038 2.91751 R19 2.90839 0.00004 -0.00012 0.00025 0.00013 2.90852 R20 2.85766 0.00001 0.00009 -0.00000 0.00009 2.85775 R21 2.06241 -0.00005 0.00010 -0.00015 -0.00006 2.06235 R22 2.06029 0.00000 -0.00001 0.00003 0.00002 2.06031 R23 2.05544 -0.00003 0.00007 -0.00014 -0.00007 2.05537 R24 2.63709 0.00008 0.00009 0.00015 0.00024 2.63733 R25 2.64395 0.00004 -0.00023 0.00019 -0.00005 2.64391 R26 2.05816 -0.00001 -0.00001 -0.00002 -0.00003 2.05812 R27 2.06251 -0.00002 0.00006 -0.00010 -0.00004 2.06247 R28 2.06353 -0.00002 0.00003 -0.00006 -0.00003 2.06350 R29 2.61749 -0.00005 0.00010 -0.00016 -0.00006 2.61743 R30 2.63238 -0.00002 0.00022 -0.00015 0.00007 2.63244 R31 2.04331 -0.00001 0.00002 -0.00004 -0.00002 2.04329 R32 2.59416 -0.00003 0.00012 -0.00012 0.00000 2.59417 R33 2.78542 0.00005 -0.00007 0.00019 0.00012 2.78554 R34 2.61671 0.00005 -0.00015 0.00019 0.00004 2.61676 R35 2.04415 0.00001 -0.00003 0.00005 0.00001 2.04416 R36 2.61507 -0.00001 -0.00020 0.00008 -0.00013 2.61494 R37 2.04510 0.00002 -0.00007 0.00008 0.00001 2.04511 R38 2.03892 -0.00001 0.00003 -0.00002 0.00001 2.03892 R39 2.03741 0.00001 -0.00002 0.00005 0.00002 2.03744 R40 2.65579 0.00001 0.00003 -0.00002 0.00001 2.65580 R41 2.65390 0.00011 -0.00020 0.00036 0.00016 2.65406 R42 2.03952 -0.00001 0.00004 -0.00004 0.00000 2.03953 R43 2.61860 -0.00005 0.00002 -0.00013 -0.00011 2.61849 R44 2.04593 0.00000 0.00001 0.00002 0.00003 2.04596 R45 2.62166 -0.00006 0.00013 -0.00019 -0.00006 2.62160 R46 2.04384 -0.00003 0.00005 -0.00011 -0.00007 2.04377 R47 2.65367 0.00006 -0.00005 0.00015 0.00010 2.65377 R48 2.04609 0.00001 -0.00001 0.00005 0.00003 2.04612 R49 2.65066 0.00002 -0.00005 0.00005 -0.00001 2.65066 R50 2.04630 0.00002 -0.00003 0.00008 0.00005 2.04635 R51 2.69917 -0.00004 0.00005 -0.00010 -0.00005 2.69912 A1 1.55866 0.00001 0.00017 -0.00007 0.00010 1.55877 A2 1.88995 0.00000 -0.00049 0.00026 -0.00023 1.88972 A3 2.10483 0.00002 0.00033 -0.00018 0.00015 2.10497 A4 1.90540 0.00003 -0.00001 0.00019 0.00017 1.90558 A5 2.27295 -0.00005 -0.00031 -0.00001 -0.00032 2.27263 A6 1.96579 0.00002 -0.00015 0.00020 0.00005 1.96584 A7 1.79774 -0.00002 0.00011 -0.00019 -0.00008 1.79766 A8 1.79837 0.00003 -0.00001 0.00019 0.00018 1.79855 A9 1.87126 -0.00002 -0.00004 -0.00021 -0.00025 1.87101 A10 1.90263 -0.00001 -0.00015 -0.00039 -0.00053 1.90210 A11 1.92516 0.00002 -0.00008 0.00034 0.00026 1.92542 A12 1.92215 -0.00001 0.00041 -0.00037 0.00004 1.92219 A13 1.90780 0.00001 -0.00000 0.00020 0.00020 1.90800 A14 1.93385 0.00001 -0.00014 0.00040 0.00026 1.93411 A15 1.94897 0.00002 -0.00004 0.00024 0.00020 1.94917 A16 1.98215 -0.00002 0.00013 -0.00025 -0.00012 1.98203 A17 1.85372 -0.00000 0.00015 -0.00012 0.00004 1.85376 A18 1.92221 -0.00000 0.00023 -0.00016 0.00007 1.92227 A19 1.88847 -0.00000 -0.00035 0.00035 -0.00000 1.88847 A20 1.86269 0.00000 -0.00016 -0.00004 -0.00020 1.86249 A21 1.96122 0.00004 -0.00003 0.00003 -0.00001 1.96121 A22 1.88621 -0.00000 0.00002 0.00009 0.00012 1.88633 A23 1.87240 -0.00003 -0.00013 -0.00014 -0.00027 1.87213 A24 1.89627 -0.00001 0.00020 -0.00018 0.00003 1.89630 A25 1.94473 0.00000 -0.00001 0.00011 0.00009 1.94482 A26 1.90143 0.00001 -0.00005 0.00010 0.00004 1.90147 A27 2.15170 0.00004 -0.00053 0.00048 -0.00004 2.15166 A28 2.10882 -0.00001 0.00031 -0.00024 0.00007 2.10890 A29 2.02261 -0.00003 0.00021 -0.00024 -0.00003 2.02258 A30 1.93308 0.00001 0.00013 -0.00007 0.00006 1.93314 A31 1.93266 0.00001 -0.00011 0.00014 0.00003 1.93268 A32 1.91421 -0.00002 0.00008 -0.00013 -0.00005 1.91416 A33 1.89952 -0.00000 -0.00009 0.00009 -0.00000 1.89951 A34 1.89517 0.00000 -0.00005 0.00006 0.00002 1.89519 A35 1.88823 -0.00000 0.00004 -0.00009 -0.00005 1.88818 A36 1.97701 -0.00002 0.00009 -0.00012 -0.00004 1.97697 A37 2.10097 0.00006 -0.00011 0.00034 0.00023 2.10120 A38 2.20455 -0.00004 0.00003 -0.00021 -0.00018 2.20437 A39 2.08488 0.00004 -0.00010 0.00023 0.00013 2.08501 A40 2.03269 -0.00005 0.00024 -0.00033 -0.00009 2.03261 A41 2.16561 0.00001 -0.00014 0.00010 -0.00004 2.16557 A42 2.13590 0.00002 -0.00008 0.00012 0.00005 2.13595 A43 2.06382 -0.00001 0.00030 -0.00030 0.00000 2.06382 A44 2.08343 -0.00001 -0.00023 0.00018 -0.00005 2.08338 A45 1.99647 -0.00000 0.00004 -0.00004 -0.00001 1.99646 A46 2.08198 0.00007 -0.00008 0.00027 0.00019 2.08217 A47 2.20474 -0.00006 0.00004 -0.00023 -0.00019 2.20455 A48 2.04296 0.00001 -0.00017 0.00014 -0.00003 2.04293 A49 2.11306 0.00001 0.00001 0.00008 0.00008 2.11314 A50 2.12717 -0.00002 0.00017 -0.00022 -0.00005 2.12712 A51 2.06424 0.00000 -0.00021 0.00014 -0.00007 2.06417 A52 2.11883 0.00001 -0.00012 0.00015 0.00003 2.11887 A53 2.10011 -0.00001 0.00033 -0.00029 0.00004 2.10014 A54 1.92636 -0.00004 0.00003 -0.00024 -0.00021 1.92615 A55 2.14714 0.00002 0.00006 0.00009 0.00015 2.14729 A56 2.20967 0.00002 -0.00009 0.00015 0.00006 2.20973 A57 1.92679 -0.00000 -0.00014 0.00004 -0.00010 1.92669 A58 2.10241 0.00001 0.00000 0.00012 0.00012 2.10253 A59 2.25398 -0.00001 0.00014 -0.00016 -0.00002 2.25395 A60 2.06571 0.00000 -0.00025 0.00016 -0.00009 2.06561 A61 2.08244 0.00000 -0.00014 0.00011 -0.00003 2.08241 A62 2.13504 -0.00000 0.00039 -0.00026 0.00012 2.13517 A63 2.12183 -0.00008 0.00014 -0.00038 -0.00024 2.12159 A64 2.09353 0.00006 -0.00003 0.00021 0.00018 2.09371 A65 2.06783 0.00002 -0.00011 0.00017 0.00006 2.06788 A66 1.99688 0.00000 -0.00012 0.00005 -0.00007 1.99682 A67 2.12699 -0.00001 0.00011 -0.00015 -0.00003 2.12695 A68 2.15931 0.00001 0.00001 0.00009 0.00010 2.15941 A69 2.11240 -0.00001 0.00005 -0.00009 -0.00004 2.11236 A70 2.10082 0.00001 -0.00000 0.00004 0.00003 2.10086 A71 2.06994 0.00000 -0.00005 0.00005 0.00000 2.06994 A72 2.11165 -0.00001 0.00008 -0.00011 -0.00003 2.11162 A73 2.07852 0.00001 0.00010 -0.00004 0.00006 2.07858 A74 2.09302 -0.00000 -0.00018 0.00015 -0.00003 2.09299 A75 2.09290 -0.00002 0.00007 -0.00009 -0.00002 2.09288 A76 2.09737 -0.00000 -0.00004 0.00001 -0.00004 2.09733 A77 2.09291 0.00002 -0.00002 0.00008 0.00006 2.09297 A78 2.09340 -0.00003 0.00004 -0.00010 -0.00006 2.09334 A79 2.09742 0.00000 -0.00007 0.00004 -0.00003 2.09739 A80 2.09237 0.00002 0.00002 0.00006 0.00009 2.09246 A81 2.08819 0.00005 -0.00012 0.00022 0.00009 2.08828 A82 2.09666 -0.00002 0.00010 -0.00014 -0.00004 2.09662 A83 2.09833 -0.00003 0.00003 -0.00008 -0.00005 2.09828 A84 3.14113 -0.00001 0.00008 -0.00078 -0.00070 3.14043 A85 3.14152 -0.00003 0.00022 -0.00166 -0.00144 3.14008 D1 0.00925 -0.00002 0.00018 -0.00097 -0.00079 0.00846 D2 3.11421 -0.00002 0.00032 -0.00079 -0.00046 3.11375 D3 -0.00620 0.00002 -0.00004 0.00070 0.00066 -0.00554 D4 3.13164 0.00001 -0.00000 0.00063 0.00063 3.13227 D5 -2.76674 -0.00001 -0.00365 0.00028 -0.00337 -2.77010 D6 -0.68629 -0.00004 -0.00326 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0.00609 D25 -3.13965 0.00001 -0.00001 0.00041 0.00040 -3.13925 D26 0.00430 -0.00001 -0.00008 -0.00011 -0.00018 0.00411 D27 3.13983 0.00001 0.00035 0.00001 0.00036 3.14019 D28 -0.00603 -0.00002 0.00013 -0.00063 -0.00049 -0.00653 D29 3.13885 0.00000 0.00001 0.00004 0.00005 3.13889 D30 -0.91466 -0.00002 -0.00055 0.00003 -0.00052 -0.91518 D31 1.27171 -0.00002 -0.00018 -0.00018 -0.00036 1.27134 D32 -2.96968 -0.00003 -0.00020 -0.00045 -0.00065 -2.97033 D33 -2.98250 0.00001 -0.00058 0.00082 0.00024 -2.98226 D34 -0.79613 0.00001 -0.00021 0.00061 0.00040 -0.79573 D35 1.24566 0.00000 -0.00023 0.00034 0.00011 1.24578 D36 1.17222 0.00000 -0.00067 0.00043 -0.00024 1.17198 D37 -2.92460 0.00000 -0.00030 0.00022 -0.00008 -2.92468 D38 -0.88281 -0.00001 -0.00032 -0.00005 -0.00037 -0.88317 D39 1.14176 0.00003 0.00045 0.00054 0.00099 1.14276 D40 -0.94449 0.00002 0.00031 0.00053 0.00083 -0.94365 D41 -3.03944 0.00002 0.00025 0.00045 0.00070 -3.03874 D42 -3.09295 -0.00000 0.00056 -0.00015 0.00040 -3.09255 D43 1.10399 -0.00002 0.00041 -0.00017 0.00024 1.10423 D44 -0.99097 -0.00002 0.00035 -0.00024 0.00011 -0.99085 D45 -0.97999 0.00001 0.00074 0.00012 0.00085 -0.97914 D46 -3.06624 -0.00001 0.00059 0.00010 0.00069 -3.06555 D47 1.12199 -0.00001 0.00053 0.00003 0.00056 1.12255 D48 -3.10231 0.00000 0.00006 0.00037 0.00043 -3.10188 D49 0.05031 -0.00000 0.00025 -0.00020 0.00005 0.05036 D50 1.12757 0.00001 0.00016 0.00030 0.00045 1.12803 D51 -2.00299 0.00000 0.00034 -0.00027 0.00007 -2.00292 D52 -0.99384 0.00001 -0.00027 0.00037 0.00010 -0.99374 D53 2.15877 0.00000 -0.00008 -0.00020 -0.00028 2.15850 D54 1.12813 -0.00000 0.00010 0.00053 0.00063 1.12876 D55 -0.98089 -0.00001 0.00021 0.00037 0.00057 -0.98032 D56 -3.06353 -0.00000 0.00018 0.00047 0.00065 -3.06288 D57 -1.09107 0.00001 -0.00021 0.00079 0.00058 -1.09049 D58 3.08309 0.00000 -0.00010 0.00063 0.00052 3.08362 D59 1.00045 0.00001 -0.00013 0.00073 0.00060 1.00105 D60 -3.12102 0.00001 0.00005 0.00073 0.00078 -3.12024 D61 1.05315 -0.00000 0.00016 0.00057 0.00073 1.05387 D62 -1.02950 0.00001 0.00013 0.00068 0.00081 -1.02869 D63 1.92209 -0.00001 -0.00103 -0.00026 -0.00129 1.92080 D64 -1.26127 -0.00001 -0.00087 -0.00004 -0.00091 -1.26218 D65 -2.16050 0.00000 -0.00081 -0.00025 -0.00106 -2.16156 D66 0.93934 0.00001 -0.00065 -0.00003 -0.00068 0.93865 D67 -0.11447 -0.00000 -0.00119 0.00005 -0.00114 -0.11561 D68 2.98536 0.00001 -0.00103 0.00027 -0.00076 2.98460 D69 0.00790 0.00000 -0.00014 -0.00004 -0.00017 0.00773 D70 -3.13456 -0.00000 -0.00010 -0.00005 -0.00015 -3.13471 D71 3.13897 0.00001 -0.00031 0.00050 0.00019 3.13916 D72 -0.00349 0.00001 -0.00028 0.00049 0.00021 -0.00328 D73 3.13461 0.00000 0.00007 0.00001 0.00008 3.13469 D74 0.00232 0.00000 0.00014 -0.00007 0.00007 0.00239 D75 0.00326 -0.00001 0.00025 -0.00052 -0.00027 0.00299 D76 -3.12903 -0.00001 0.00032 -0.00060 -0.00028 -3.12931 D77 -3.14079 -0.00001 0.00016 -0.00019 -0.00003 -3.14082 D78 0.00134 -0.00000 0.00006 -0.00007 -0.00001 0.00133 D79 0.00165 -0.00000 0.00013 -0.00018 -0.00005 0.00160 D80 -3.13941 0.00000 0.00003 -0.00006 -0.00003 -3.13944 D81 -0.00128 0.00000 -0.00007 0.00025 0.00018 -0.00110 D82 -3.14050 0.00000 -0.00007 0.00015 0.00008 -3.14043 D83 3.13091 0.00000 -0.00014 0.00032 0.00018 3.13109 D84 -0.00832 0.00000 -0.00014 0.00023 0.00008 -0.00823 D85 0.00238 -0.00001 -0.00011 -0.00033 -0.00044 0.00194 D86 -3.13505 -0.00000 -0.00015 -0.00025 -0.00040 -3.13545 D87 3.14081 -0.00001 0.00012 -0.00025 -0.00013 3.14069 D88 0.00339 -0.00000 0.00008 -0.00017 -0.00009 0.00330 D89 -3.02838 -0.00002 -0.00147 -0.00091 -0.00237 -3.03075 D90 0.11431 -0.00001 -0.00147 -0.00079 -0.00225 0.11205 D91 0.11651 -0.00002 -0.00171 -0.00100 -0.00270 0.11381 D92 -3.02399 -0.00002 -0.00171 -0.00087 -0.00258 -3.02657 D93 -3.14146 0.00000 0.00006 0.00002 0.00008 -3.14138 D94 0.00060 -0.00000 0.00007 -0.00013 -0.00006 0.00054 D95 -0.00041 -0.00000 0.00016 -0.00010 0.00006 -0.00034 D96 -3.14153 -0.00000 0.00017 -0.00025 -0.00008 3.14157 D97 3.14130 -0.00000 -0.00009 -0.00005 -0.00014 3.14116 D98 -0.00076 0.00000 -0.00010 0.00010 0.00000 -0.00076 D99 -0.00264 -0.00000 -0.00009 0.00004 -0.00004 -0.00268 D100 3.13849 0.00000 -0.00010 0.00020 0.00010 3.13859 D101 -3.13584 -0.00000 -0.00009 0.00003 -0.00006 -3.13590 D102 0.01316 -0.00000 -0.00016 -0.00005 -0.00021 0.01295 D103 0.00468 -0.00000 -0.00008 -0.00009 -0.00018 0.00450 D104 -3.12950 -0.00000 -0.00016 -0.00017 -0.00033 -3.12984 D105 3.13683 0.00000 0.00008 -0.00003 0.00005 3.13688 D106 -0.00339 -0.00000 0.00010 -0.00010 0.00000 -0.00339 D107 -0.00371 0.00000 0.00008 0.00009 0.00017 -0.00354 D108 3.13926 0.00000 0.00010 0.00002 0.00012 3.13938 D109 -0.00256 0.00000 0.00003 0.00004 0.00008 -0.00249 D110 -3.14021 -0.00000 -0.00002 -0.00002 -0.00003 -3.14024 D111 3.13175 0.00000 0.00011 0.00012 0.00023 3.13198 D112 -0.00590 0.00000 0.00006 0.00006 0.00012 -0.00578 D113 0.00064 -0.00000 -0.00002 -0.00004 -0.00006 0.00058 D114 -3.13988 0.00000 -0.00004 0.00002 -0.00003 -3.13991 D115 3.14084 -0.00000 -0.00004 0.00003 -0.00001 3.14083 D116 0.00032 0.00000 -0.00007 0.00009 0.00002 0.00034 D117 -0.00061 0.00000 0.00002 0.00001 0.00004 -0.00057 D118 -3.14151 -0.00000 -0.00000 -0.00002 -0.00002 -3.14153 D119 3.13705 0.00000 0.00007 0.00007 0.00015 3.13720 D120 -0.00385 0.00000 0.00005 0.00004 0.00008 -0.00377 D121 0.00156 -0.00000 -0.00003 -0.00002 -0.00005 0.00151 D122 -3.14072 0.00000 -0.00000 0.00002 0.00001 -3.14071 D123 -3.14110 -0.00000 -0.00001 -0.00007 -0.00008 -3.14118 D124 -0.00020 -0.00000 0.00002 -0.00004 -0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012410 0.001800 NO RMS Displacement 0.002328 0.001200 NO Predicted change in Energy=-7.020122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746793 -1.702407 2.556708 2 9 0 -3.576657 -1.133389 1.757420 3 9 0 -7.063626 -1.205356 -1.381252 4 8 0 -0.922181 0.291398 -1.312681 5 7 0 -2.135773 2.082367 0.698816 6 7 0 1.560671 -1.013604 0.220032 7 7 0 -1.822323 2.805351 -0.411023 8 7 0 -3.449441 3.837489 0.759422 9 7 0 8.711174 0.925626 -1.609200 10 6 0 -1.588142 -0.204361 -0.162559 11 6 0 -0.888367 -1.555770 0.233666 12 6 0 -1.445752 0.829321 0.988805 13 6 0 -3.075405 -0.472648 -0.478203 14 6 0 -0.809143 -2.525922 -0.958571 15 6 0 0.481937 -1.370174 0.845830 16 6 0 -3.991458 -0.921878 0.474050 17 6 0 -3.579748 -0.283839 -1.769502 18 6 0 2.666399 -0.967366 1.049284 19 6 0 -5.326804 -1.175240 0.207378 20 6 0 -4.913553 -0.523700 -2.091931 21 6 0 -3.107634 2.716716 1.379789 22 6 0 2.411028 -1.308850 2.354152 23 6 0 -5.760522 -0.965646 -1.090862 24 6 0 3.971060 -0.569432 0.490438 25 6 0 -2.639718 3.843765 -0.330649 26 6 0 5.148683 -0.632201 1.254889 27 6 0 4.056562 -0.113163 -0.835097 28 6 0 6.368385 -0.249018 0.720561 29 6 0 5.272447 0.271997 -1.380852 30 6 0 6.439560 0.207747 -0.605486 31 6 0 7.694427 0.603814 -1.160933 32 1 0 -1.516339 -2.010280 1.001857 33 1 0 -0.387526 1.050592 1.129805 34 1 0 -1.853335 0.444584 1.920924 35 1 0 -0.172244 -2.121249 -1.743915 36 1 0 -1.802053 -2.712680 -1.371411 37 1 0 -0.392079 -3.479835 -0.629205 38 1 0 -1.091654 1.249057 -1.374860 39 1 0 -2.900092 0.052534 -2.540248 40 1 0 -5.995484 -1.520892 0.984240 41 1 0 -5.286645 -0.373346 -3.096624 42 1 0 -3.522815 2.338997 2.301251 43 1 0 3.088024 -1.348228 3.192344 44 1 0 -2.645700 4.623288 -1.077063 45 1 0 5.119727 -0.989531 2.276487 46 1 0 3.156756 -0.062828 -1.433005 47 1 0 7.267244 -0.304243 1.321703 48 1 0 5.322935 0.623247 -2.403941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433381 0.000000 3 F 8.761121 4.692056 0.000000 4 O 4.661856 4.301370 6.321576 0.000000 5 N 5.107393 3.679385 6.278499 2.954065 0.000000 6 N 2.568443 5.363771 8.773789 3.196372 4.845407 7 N 5.977262 4.826334 6.670710 2.818369 1.361139 8 N 7.178374 5.071667 6.563162 4.822387 2.193137 9 N 9.364438 12.905985 15.919716 9.658762 11.149944 10 C 3.884646 2.916094 5.698081 1.418472 2.504195 11 C 2.844605 3.118835 6.392540 2.409224 3.874071 12 C 3.698002 2.997291 6.427876 2.420811 1.459572 13 C 5.033109 2.384500 4.154307 2.432384 2.965870 14 C 3.931450 4.120059 6.406333 2.841736 5.073776 15 C 1.762847 4.166443 7.869090 3.064562 4.335211 16 C 5.234283 1.365224 3.600100 3.752987 3.538301 17 C 6.280715 3.627799 3.624547 2.757217 3.711683 18 C 2.549019 6.285282 10.031826 4.476748 5.699523 19 C 6.533440 2.338246 2.353977 4.884906 4.586523 20 C 7.418808 4.120256 2.364853 4.147610 4.721855 21 C 5.980836 3.896908 6.217384 4.231757 1.345599 22 C 1.722089 6.019904 10.184941 5.207374 5.908798 23 C 7.496181 3.593065 1.356417 5.003889 5.062819 24 C 3.993619 7.674068 11.210348 5.285458 6.660996 25 C 7.110929 5.478134 6.794730 4.066157 2.101495 26 C 4.713461 8.754159 12.506728 6.655888 7.793677 27 C 4.998460 8.125763 11.187034 5.017931 6.746722 28 C 6.089833 10.037981 13.629055 7.588049 8.817967 29 C 6.315393 9.493709 12.424221 6.195033 7.904694 30 C 6.786438 10.378177 13.599070 7.396104 8.874218 31 C 8.210306 11.771661 14.870164 8.623605 10.113240 32 H 2.762990 2.363202 6.090936 3.317806 4.150337 33 H 3.301777 3.915894 7.480977 2.613039 2.075254 34 H 3.431393 2.342343 6.385437 3.368489 2.062923 35 H 4.417625 4.982493 6.961431 2.563052 5.243355 36 H 4.790343 3.928481 5.473232 3.130832 5.233516 37 H 3.821821 4.619883 7.088608 3.869153 5.978478 38 H 5.248642 4.654295 6.456674 0.974524 2.466723 39 H 6.508344 4.509335 4.501175 2.340108 3.898197 40 H 6.925597 2.568791 2.614583 5.856504 5.287940 41 H 8.374302 5.202256 2.606224 4.761605 5.510344 42 H 5.884536 3.515127 6.217766 4.900660 2.134840 43 H 2.451701 6.820787 11.135268 6.250229 6.728649 44 H 8.045354 6.483850 7.320088 4.668116 3.141664 45 H 4.439512 8.713049 12.722411 7.143358 8.035415 46 H 4.941047 7.527534 10.284175 4.096057 6.095686 47 H 6.782063 10.884279 14.611359 8.623309 9.721144 48 H 7.138471 9.980252 12.562507 6.348421 8.209047 6 7 8 9 10 6 N 0.000000 7 N 5.140748 0.000000 8 N 6.994659 2.254498 0.000000 9 N 7.631278 10.766780 12.726739 0.000000 10 C 3.273571 3.029017 4.544341 10.461622 0.000000 11 C 2.508369 4.506359 5.993559 10.084873 1.572572 12 C 3.609149 2.450719 3.621666 10.484371 1.553838 13 C 4.719466 3.509986 4.499877 11.922993 1.543878 14 C 3.048316 5.454247 7.100399 10.147558 2.574902 15 C 1.297086 4.931967 6.525561 8.889219 2.580929 16 C 5.558693 4.402356 4.798624 13.004232 2.587669 17 C 5.560099 3.804879 4.837125 12.351326 2.560289 18 C 1.382907 6.042725 7.782940 6.869517 4.489082 19 C 6.889382 5.339374 5.381142 14.310081 3.880342 20 C 6.892079 4.843938 5.412375 13.710097 3.857825 21 C 6.087150 2.206102 1.325827 12.321781 3.635985 22 C 2.316192 6.518750 7.960720 7.771286 4.852534 23 C 7.437782 5.494725 5.642228 14.603957 4.341665 24 C 2.465843 6.764989 8.634647 5.395588 5.609314 25 C 6.445196 1.323970 1.357920 11.789528 4.185856 26 C 3.753696 7.949022 9.703162 4.829200 6.897610 27 C 2.855444 6.577146 8.630772 4.831535 5.685358 28 C 4.893796 8.814611 10.634414 3.506599 8.005512 29 C 4.241802 7.595671 9.662549 3.507737 6.984185 30 C 5.096738 8.662798 10.622163 2.585154 8.050466 31 C 6.492001 9.796819 11.761387 1.156841 9.371018 32 H 3.327552 5.027938 6.163770 10.956240 2.149969 33 H 2.980614 2.740798 4.156838 9.502848 2.164853 34 H 4.083476 3.318457 3.925359 11.149082 2.198263 35 H 2.843758 5.363837 7.246604 9.392375 2.860055 36 H 4.089922 5.601020 7.082306 11.127523 2.792624 37 H 3.258333 6.449556 8.051023 10.160595 3.518104 38 H 3.833815 1.971018 4.100525 9.810961 1.956680 39 H 5.352961 3.643238 5.051286 11.681208 2.727748 40 H 7.611624 6.170770 5.936759 15.132652 4.740576 41 H 7.635173 5.414618 5.997961 14.136431 4.724004 42 H 6.435311 3.235056 2.151301 12.921290 4.035095 43 H 3.358485 7.372108 8.691905 7.735958 5.867737 44 H 7.151962 2.103914 2.153175 11.955520 5.026026 45 H 4.110532 8.355591 9.951495 5.627156 7.180595 46 H 2.486764 5.836277 7.978788 5.644435 4.914074 47 H 5.855071 9.761770 11.502932 3.491090 8.979469 48 H 4.870231 7.732271 9.863712 3.493309 7.312435 11 12 13 14 15 11 C 0.000000 12 C 2.563117 0.000000 13 C 2.542251 2.550099 0.000000 14 C 1.539123 3.931310 3.095582 0.000000 15 C 1.512258 2.928174 3.900422 2.501700 0.000000 16 C 3.176283 3.132458 1.395617 3.840896 4.511147 17 C 3.588038 3.660782 1.399094 3.655242 4.951502 18 C 3.694295 4.487931 5.962070 4.305807 2.230588 19 C 4.454796 4.437506 2.456106 4.857266 5.846972 20 C 4.761899 4.831899 2.446531 4.705271 6.201473 21 C 4.949028 2.544992 3.691235 6.183546 5.465602 22 C 3.929814 4.616351 6.230763 4.777541 2.449528 23 C 5.083356 5.115092 2.797901 5.193083 6.548489 24 C 4.965161 5.616647 7.113388 5.364496 3.597425 25 C 5.704442 3.500484 4.340854 6.657192 6.189830 26 C 6.192080 6.759691 8.406229 6.631839 4.742410 27 C 5.260769 5.872848 7.149933 5.432470 4.145302 28 C 7.389528 7.892750 9.522196 7.714965 5.993576 29 C 6.625936 7.145634 8.429466 6.707638 5.532072 30 C 7.583712 8.068845 9.540109 7.755083 6.331621 31 C 8.959524 9.392289 10.845007 9.063493 7.742334 32 H 1.091351 2.840508 2.643024 2.146926 2.104088 33 H 2.801255 1.090267 3.482907 4.162995 2.587801 34 H 2.789161 1.087654 2.844394 4.266818 3.146850 35 H 2.177940 4.218465 3.570470 1.089113 2.774679 36 H 2.179343 4.271223 2.727085 1.091415 3.454720 37 H 2.166304 4.721971 4.033139 1.091959 2.718511 38 H 3.239711 2.426618 2.775523 3.808356 3.777303 39 H 3.785270 3.895217 2.135083 3.677255 4.992768 40 H 5.162094 5.120896 3.429929 5.628741 6.480652 41 H 5.642145 5.734946 3.428640 5.408593 7.057843 42 H 5.136578 2.883718 3.978805 6.454292 5.649269 43 H 4.960699 5.491122 7.226853 5.814204 3.506893 44 H 6.556446 4.483512 5.148965 7.382289 7.028600 45 H 6.371102 6.933387 8.661159 6.926586 4.868343 46 H 4.622736 5.276758 6.318182 4.692577 3.749253 47 H 8.322508 8.792729 10.499448 8.681218 6.884988 48 H 7.091217 7.574187 8.685710 7.043348 6.161980 16 17 18 19 20 16 C 0.000000 17 C 2.368570 0.000000 18 C 6.682816 6.886735 0.000000 19 C 1.385083 2.784754 8.040106 0.000000 20 C 2.755551 1.393029 8.217040 2.425304 0.000000 21 C 3.852385 4.375415 6.857197 4.631045 5.080795 22 C 6.684037 7.344696 1.372773 8.031222 8.604278 23 C 2.362298 2.383524 8.694436 1.384727 1.383766 24 C 7.970331 7.886925 1.474042 9.321877 9.252408 25 C 5.018575 4.471138 7.294250 5.718419 5.229455 26 C 9.178007 9.244123 2.513234 10.541727 10.604790 27 C 8.193809 7.695158 2.492611 9.500648 9.067035 28 C 10.384597 10.255096 3.785338 11.743027 11.630464 29 C 9.522916 8.878139 3.772674 10.814855 10.241746 30 C 10.547397 10.098669 4.284378 11.875214 11.473347 31 C 11.897933 11.325427 5.712682 13.213242 12.692486 32 H 2.754889 3.862472 4.311058 3.980971 4.829338 33 H 4.160406 4.514086 3.661297 5.495604 5.774331 34 H 2.920999 4.138883 4.814702 4.198221 5.138630 35 H 4.576489 3.871409 4.146240 5.592134 5.015305 36 H 3.377305 3.036107 5.373356 4.156942 3.871978 37 H 4.551466 4.655738 4.299316 5.510221 5.596608 38 H 4.066975 2.948920 4.991189 5.130028 4.273614 39 H 3.350604 1.081262 6.701549 3.865981 2.141743 40 H 2.152959 3.866416 8.679795 1.081722 3.409954 41 H 3.837722 2.163969 8.988455 3.400158 1.082226 42 H 3.767174 4.842886 7.127821 4.470855 5.424872 43 H 7.595391 8.379261 2.217099 8.930245 9.624377 44 H 5.913196 5.042997 7.999698 6.516213 5.715296 45 H 9.288006 9.620234 2.743235 10.651089 10.952935 46 H 7.447939 6.748523 2.687080 8.712009 8.110270 47 H 11.307447 11.278883 4.656363 12.673216 12.651991 48 H 9.870570 8.971237 4.638103 11.111727 10.305267 21 22 23 24 25 21 C 0.000000 22 C 6.900014 0.000000 23 C 5.167370 8.874691 0.000000 24 C 7.854783 2.540447 9.867176 0.000000 25 C 2.101139 7.698547 5.783405 7.990799 0.000000 26 C 8.910534 3.026713 11.163534 1.405391 9.121809 27 C 8.014964 3.782693 9.857346 1.404470 7.794351 28 C 9.951136 4.410504 12.284348 2.429566 9.949967 29 C 9.155521 4.963573 11.105956 2.429679 8.744302 30 C 10.069020 5.223849 12.265987 2.810436 9.784143 31 C 11.296201 6.627852 13.546356 4.238750 10.861916 32 H 5.001954 4.212471 4.846011 5.696414 6.107979 33 H 3.199601 3.859779 6.153508 4.693670 3.873901 34 H 2.651165 4.631091 5.130859 6.082605 4.152398 35 H 6.463741 4.911969 5.743757 4.956555 6.608112 36 H 6.225109 5.796604 4.335933 6.433415 6.691177 37 H 7.057446 4.633681 5.945961 5.362931 7.666560 38 H 3.715682 5.719894 5.175316 5.693619 3.196778 39 H 4.744220 7.349592 3.364442 7.535557 4.395856 40 H 5.143292 8.520038 2.160915 10.024026 6.462944 41 H 5.859594 9.478412 2.144402 9.930285 5.695689 42 H 1.078952 6.965635 5.237789 8.239913 3.157702 43 H 7.628585 1.078165 9.838139 2.947298 8.495605 44 H 3.143966 8.516689 6.398319 8.555870 1.079271 45 H 9.068066 2.728562 11.389444 2.164692 9.506151 46 H 7.408122 4.056013 8.969392 2.149272 7.076424 47 H 10.805909 5.065375 13.265768 3.409716 10.866653 48 H 9.474900 5.903529 11.273499 3.409909 8.835956 26 27 28 29 30 26 C 0.000000 27 C 2.414575 0.000000 28 C 1.385643 2.789814 0.000000 29 C 2.789269 1.387290 2.426618 0.000000 30 C 2.415133 2.415447 1.404315 1.402666 0.000000 31 C 3.720852 3.722135 2.454736 2.454477 1.428315 32 H 6.810701 6.166902 8.083938 7.548093 8.414245 33 H 5.787664 4.996507 6.891938 6.240586 7.094415 34 H 7.115569 6.544739 8.337784 7.855462 8.672424 35 H 6.286681 4.768769 7.235933 5.958532 7.101844 36 H 7.716125 6.431834 8.786470 7.678342 8.777227 37 H 6.508370 5.582766 7.613404 6.835794 7.763383 38 H 7.028265 5.352673 7.892224 6.438669 7.641691 39 H 8.924948 7.164497 9.829978 8.257285 9.539208 40 H 11.182821 10.311901 12.431912 11.652226 12.654870 41 H 11.309233 9.616533 12.264831 10.717031 12.001971 42 H 9.225929 8.561350 10.345639 9.756383 10.594350 43 H 2.917661 4.322468 4.251910 5.320804 5.298807 44 H 9.685586 8.210532 10.403103 9.040082 10.112435 45 H 1.082676 3.402984 2.128006 3.871809 3.388392 46 H 3.393631 1.081516 3.871315 2.142656 3.396292 47 H 2.144836 3.872568 1.082760 3.408090 2.158994 48 H 3.872150 2.146456 3.408273 1.082883 2.157297 31 32 33 34 35 31 C 0.000000 32 H 9.815771 0.000000 33 H 8.412197 3.264893 0.000000 34 H 10.034090 2.642841 1.772487 0.000000 35 H 8.345679 3.059113 4.285463 4.779185 0.000000 36 H 10.061142 2.491466 4.734891 4.561844 1.773366 37 H 9.074718 2.466559 4.859929 4.903008 1.771063 38 H 8.812339 4.056158 2.609316 3.477000 3.512901 39 H 10.698142 4.326255 4.558332 4.599071 3.577797 40 H 14.018909 4.505835 6.171135 4.679516 6.458589 41 H 13.160926 5.804508 6.625079 6.134527 5.571542 42 H 11.866933 4.962921 3.586406 2.553549 6.890826 43 H 6.631774 5.141664 4.699771 5.408115 5.966034 44 H 11.094207 7.042840 4.767995 5.203589 7.214669 45 H 4.580795 6.834031 5.983880 7.127882 6.741615 46 H 4.594441 5.617735 4.513274 6.050399 3.926322 47 H 2.677786 8.953446 7.776112 9.170865 8.248970 48 H 2.677577 8.081497 6.728994 8.380646 6.177774 36 37 38 39 40 36 H 0.000000 37 H 1.768452 0.000000 38 H 4.024927 4.838163 0.000000 39 H 3.196604 4.734960 2.461756 0.000000 40 H 4.955231 6.151325 6.106187 4.947639 0.000000 41 H 4.537755 6.300413 4.816079 2.487281 4.297996 42 H 6.478342 7.228270 4.540078 5.390344 4.769419 43 H 6.826599 5.590984 6.713787 8.407275 9.349634 44 H 7.390184 8.422588 3.726819 4.805977 7.295270 45 H 8.011707 6.710042 7.544857 9.412987 11.202685 46 H 5.622749 4.991619 4.446730 6.158303 9.577710 47 H 9.762458 8.517961 8.919381 10.881942 13.322690 48 H 7.934733 7.255781 6.526683 8.243935 12.007652 41 42 43 44 45 41 H 0.000000 42 H 6.293247 0.000000 43 H 10.518393 7.621868 0.000000 44 H 6.001630 4.171369 9.314635 0.000000 45 H 11.727855 9.261385 2.257271 10.151448 0.000000 46 H 8.611334 8.020605 4.801128 7.466919 4.297949 47 H 13.308889 11.152202 4.696283 11.327008 2.448073 48 H 10.678773 10.165133 6.340342 9.014437 4.954670 46 47 48 46 H 0.000000 47 H 4.954070 0.000000 48 H 2.470981 4.303603 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): 0.2704205 0.0616735 0.0586669 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 3073.6023389114 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= -0.000089 0.000094 0.000053 Rot= 1.000000 -0.000033 0.000009 0.000013 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2481 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3568 233. Error on total polarization charges = 0.01974 SCF Done: E(RB3LYP) = -1795.82258294 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000017882 -0.000052132 0.000061335 2 9 0.000014393 0.000004218 0.000016245 3 9 0.000108211 0.000015775 0.000020334 4 8 0.000002981 -0.000044478 0.000021292 5 7 0.000056780 -0.000074238 -0.000074726 6 7 -0.000033878 -0.000019418 -0.000014102 7 7 -0.000044081 -0.000035303 0.000020945 8 7 -0.000041226 -0.000015817 0.000013011 9 7 0.000027304 -0.000017491 -0.000047003 10 6 0.000020905 0.000076541 -0.000084526 11 6 0.000003762 -0.000047949 0.000026188 12 6 0.000002579 0.000016472 0.000048359 13 6 0.000003178 -0.000018654 0.000075028 14 6 0.000000339 0.000010194 -0.000010594 15 6 0.000019135 0.000042210 -0.000054714 16 6 -0.000021728 0.000007196 -0.000043818 17 6 -0.000034248 -0.000008376 -0.000033393 18 6 0.000000697 -0.000019985 0.000013841 19 6 0.000074240 0.000002888 0.000033101 20 6 0.000074305 0.000020855 0.000005558 21 6 -0.000028903 0.000098082 -0.000002453 22 6 -0.000000628 0.000024792 -0.000022200 23 6 -0.000182521 -0.000021811 -0.000041517 24 6 0.000000872 0.000002634 0.000013609 25 6 0.000019449 0.000026319 0.000058199 26 6 -0.000001665 0.000000934 0.000022760 27 6 0.000014294 0.000007815 -0.000045119 28 6 0.000036122 -0.000009839 0.000019680 29 6 -0.000023545 -0.000003382 -0.000013993 30 6 -0.000006195 -0.000016996 -0.000040755 31 6 -0.000041800 0.000039831 0.000089190 32 1 -0.000003330 0.000020543 -0.000015611 33 1 -0.000005029 -0.000015096 -0.000000339 34 1 -0.000009991 0.000000957 0.000002261 35 1 0.000001109 0.000002105 -0.000004148 36 1 0.000004470 0.000003013 0.000005520 37 1 -0.000004266 0.000006345 0.000007156 38 1 -0.000006340 -0.000000670 -0.000001248 39 1 -0.000003310 -0.000000699 0.000000062 40 1 -0.000006848 -0.000001419 0.000000382 41 1 -0.000010215 0.000000132 -0.000005455 42 1 0.000007472 -0.000004619 -0.000011356 43 1 -0.000007405 -0.000003754 -0.000000621 44 1 0.000000632 -0.000008395 0.000006165 45 1 0.000007957 0.000011128 -0.000015132 46 1 0.000002549 0.000000647 0.000006245 47 1 -0.000002521 -0.000001589 -0.000002891 48 1 -0.000001942 0.000000488 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182521 RMS 0.000034183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111065 RMS 0.000017539 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= -6.77D-07 DEPred=-7.02D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.23D-02 DXMaxT set to 3.60D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00232 0.00265 0.00332 0.00635 0.00744 Eigenvalues --- 0.00879 0.01068 0.01199 0.01461 0.01487 Eigenvalues --- 0.01618 0.01644 0.01697 0.01753 0.01911 Eigenvalues --- 0.02042 0.02047 0.02085 0.02115 0.02118 Eigenvalues --- 0.02140 0.02151 0.02156 0.02158 0.02163 Eigenvalues --- 0.02186 0.02195 0.02227 0.02239 0.02280 Eigenvalues --- 0.02284 0.02294 0.02356 0.02470 0.02472 Eigenvalues --- 0.02658 0.02907 0.03680 0.04292 0.04730 Eigenvalues --- 0.04934 0.05272 0.05479 0.05495 0.05633 Eigenvalues --- 0.05862 0.06869 0.07832 0.09441 0.12866 Eigenvalues --- 0.14891 0.15940 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16017 0.16021 0.16041 0.16103 0.16998 Eigenvalues --- 0.17351 0.18713 0.19322 0.21942 0.22237 Eigenvalues --- 0.22577 0.22994 0.23249 0.23645 0.24031 Eigenvalues --- 0.24106 0.24402 0.24646 0.24942 0.24973 Eigenvalues --- 0.25000 0.25009 0.25031 0.25133 0.25533 Eigenvalues --- 0.26141 0.26957 0.27847 0.28553 0.29521 Eigenvalues --- 0.30777 0.31223 0.31973 0.32601 0.34568 Eigenvalues --- 0.34680 0.34751 0.34825 0.35002 0.35204 Eigenvalues --- 0.35285 0.35621 0.35624 0.35637 0.35729 Eigenvalues --- 0.35780 0.35794 0.35838 0.36088 0.36222 Eigenvalues --- 0.36304 0.38140 0.40973 0.41415 0.42049 Eigenvalues --- 0.42660 0.42945 0.43691 0.45038 0.45386 Eigenvalues --- 0.46424 0.46590 0.46862 0.47035 0.47410 Eigenvalues --- 0.47656 0.48039 0.48130 0.48713 0.50712 Eigenvalues --- 0.51630 0.52901 0.53563 0.54250 0.60020 Eigenvalues --- 0.61758 0.65320 1.30409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.53804973D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92610 0.55168 -0.24200 -0.17067 -0.06293 RFO-DIIS coefs: 0.02562 -0.00716 -0.02063 Iteration 1 RMS(Cart)= 0.00200197 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33130 0.00006 -0.00045 0.00039 -0.00005 3.33124 R2 3.25428 -0.00000 -0.00008 0.00014 0.00006 3.25434 R3 2.57990 0.00002 -0.00016 0.00013 -0.00003 2.57987 R4 2.56326 -0.00011 0.00046 -0.00049 -0.00004 2.56322 R5 2.68052 -0.00003 0.00031 -0.00026 0.00005 2.68057 R6 1.84158 -0.00000 0.00006 -0.00003 0.00003 1.84161 R7 2.57218 -0.00005 0.00019 -0.00021 -0.00002 2.57216 R8 2.75819 0.00001 0.00021 -0.00019 0.00002 2.75821 R9 2.54281 0.00007 -0.00031 0.00034 0.00003 2.54284 R10 2.45114 -0.00002 0.00017 -0.00018 -0.00001 2.45113 R11 2.61332 0.00001 -0.00003 -0.00001 -0.00003 2.61328 R12 2.50194 0.00003 -0.00003 0.00006 0.00003 2.50197 R13 2.50545 -0.00004 0.00029 -0.00032 -0.00004 2.50541 R14 2.56610 -0.00001 -0.00001 -0.00004 -0.00005 2.56605 R15 2.18611 0.00004 -0.00000 -0.00001 -0.00001 2.18610 R16 2.97173 0.00002 -0.00013 0.00020 0.00007 2.97180 R17 2.93633 0.00002 -0.00004 0.00005 0.00001 2.93634 R18 2.91751 -0.00002 -0.00020 0.00025 0.00005 2.91755 R19 2.90852 -0.00001 -0.00005 0.00005 0.00000 2.90852 R20 2.85775 -0.00000 0.00011 -0.00008 0.00004 2.85779 R21 2.06235 -0.00002 0.00003 -0.00004 -0.00000 2.06235 R22 2.06031 -0.00001 -0.00002 0.00002 0.00000 2.06031 R23 2.05537 0.00000 0.00003 -0.00004 -0.00001 2.05536 R24 2.63733 -0.00004 0.00008 -0.00003 0.00005 2.63738 R25 2.64391 0.00003 -0.00014 0.00011 -0.00003 2.64388 R26 2.05812 0.00000 -0.00003 0.00001 -0.00002 2.05811 R27 2.06247 -0.00001 0.00004 -0.00005 -0.00001 2.06246 R28 2.06350 -0.00000 0.00001 -0.00002 -0.00001 2.06349 R29 2.61743 -0.00003 0.00005 -0.00009 -0.00004 2.61738 R30 2.63244 -0.00003 0.00013 -0.00011 0.00002 2.63246 R31 2.04329 -0.00000 0.00002 -0.00001 0.00000 2.04329 R32 2.59417 -0.00001 0.00005 -0.00004 0.00001 2.59417 R33 2.78554 0.00001 -0.00002 0.00008 0.00006 2.78559 R34 2.61676 0.00004 -0.00008 0.00013 0.00005 2.61681 R35 2.04416 0.00000 -0.00002 0.00002 0.00000 2.04416 R36 2.61494 0.00003 -0.00013 0.00010 -0.00003 2.61491 R37 2.04511 0.00001 -0.00004 0.00004 0.00001 2.04512 R38 2.03892 -0.00001 0.00003 -0.00003 -0.00000 2.03892 R39 2.03744 -0.00000 0.00000 -0.00000 -0.00000 2.03744 R40 2.65580 0.00002 0.00002 -0.00001 0.00001 2.65581 R41 2.65406 0.00003 -0.00007 0.00012 0.00005 2.65411 R42 2.03953 -0.00001 0.00005 -0.00005 -0.00000 2.03952 R43 2.61849 0.00000 -0.00001 -0.00002 -0.00004 2.61845 R44 2.04596 -0.00002 0.00002 -0.00001 0.00000 2.04596 R45 2.62160 -0.00002 0.00006 -0.00008 -0.00003 2.62157 R46 2.04377 -0.00001 0.00001 -0.00003 -0.00002 2.04375 R47 2.65377 0.00001 -0.00000 0.00004 0.00003 2.65380 R48 2.04612 -0.00000 -0.00000 0.00001 0.00001 2.04613 R49 2.65066 0.00002 -0.00003 0.00002 -0.00001 2.65065 R50 2.04635 -0.00000 -0.00001 0.00003 0.00002 2.04637 R51 2.69912 -0.00002 0.00002 -0.00003 -0.00001 2.69911 A1 1.55877 -0.00002 0.00016 -0.00016 -0.00000 1.55877 A2 1.88972 -0.00000 -0.00021 0.00004 -0.00017 1.88955 A3 2.10497 0.00005 0.00026 -0.00010 0.00015 2.10513 A4 1.90558 -0.00004 -0.00005 0.00003 -0.00002 1.90556 A5 2.27263 -0.00001 -0.00021 0.00007 -0.00014 2.27249 A6 1.96584 -0.00000 -0.00005 0.00007 0.00002 1.96586 A7 1.79766 0.00001 0.00031 -0.00032 -0.00001 1.79765 A8 1.79855 -0.00004 0.00032 -0.00032 0.00000 1.79855 A9 1.87101 -0.00002 0.00012 -0.00019 -0.00007 1.87094 A10 1.90210 0.00003 -0.00008 0.00002 -0.00006 1.90204 A11 1.92542 0.00001 -0.00019 0.00031 0.00012 1.92554 A12 1.92219 0.00000 0.00037 -0.00030 0.00007 1.92227 A13 1.90800 -0.00000 -0.00006 -0.00005 -0.00011 1.90789 A14 1.93411 -0.00002 -0.00014 0.00018 0.00004 1.93415 A15 1.94917 -0.00001 -0.00001 0.00000 -0.00000 1.94917 A16 1.98203 0.00002 0.00026 -0.00025 0.00001 1.98204 A17 1.85376 -0.00001 0.00007 -0.00010 -0.00003 1.85372 A18 1.92227 -0.00002 0.00018 -0.00020 -0.00001 1.92226 A19 1.88847 0.00001 -0.00035 0.00038 0.00002 1.88849 A20 1.86249 0.00001 -0.00020 0.00022 0.00001 1.86250 A21 1.96121 0.00003 0.00002 -0.00002 0.00000 1.96121 A22 1.88633 0.00001 -0.00001 0.00016 0.00015 1.88648 A23 1.87213 -0.00002 -0.00010 -0.00006 -0.00016 1.87196 A24 1.89630 -0.00002 0.00017 -0.00023 -0.00005 1.89625 A25 1.94482 -0.00000 -0.00005 0.00007 0.00002 1.94484 A26 1.90147 0.00001 -0.00004 0.00008 0.00005 1.90152 A27 2.15166 -0.00001 -0.00031 0.00023 -0.00009 2.15157 A28 2.10890 0.00000 0.00018 -0.00012 0.00006 2.10895 A29 2.02258 0.00000 0.00014 -0.00011 0.00003 2.02261 A30 1.93314 0.00001 0.00007 -0.00009 -0.00002 1.93312 A31 1.93268 -0.00000 -0.00007 0.00006 -0.00001 1.93267 A32 1.91416 -0.00001 0.00006 -0.00009 -0.00003 1.91412 A33 1.89951 0.00000 -0.00005 0.00008 0.00002 1.89954 A34 1.89519 0.00001 -0.00002 0.00006 0.00004 1.89523 A35 1.88818 0.00001 0.00001 -0.00001 0.00000 1.88818 A36 1.97697 0.00001 -0.00002 0.00002 0.00000 1.97698 A37 2.10120 0.00002 -0.00004 0.00017 0.00013 2.10133 A38 2.20437 -0.00003 0.00005 -0.00019 -0.00014 2.20423 A39 2.08501 -0.00002 -0.00004 0.00003 -0.00001 2.08500 A40 2.03261 0.00001 0.00014 -0.00010 0.00004 2.03265 A41 2.16557 0.00001 -0.00010 0.00007 -0.00003 2.16554 A42 2.13595 0.00000 -0.00005 0.00004 -0.00001 2.13594 A43 2.06382 0.00000 0.00017 -0.00019 -0.00001 2.06381 A44 2.08338 -0.00000 -0.00013 0.00015 0.00002 2.08340 A45 1.99646 0.00000 0.00002 -0.00002 -0.00001 1.99645 A46 2.08217 0.00000 0.00003 -0.00002 0.00002 2.08219 A47 2.20455 -0.00000 -0.00005 0.00004 -0.00001 2.20454 A48 2.04293 0.00001 -0.00011 0.00012 0.00001 2.04293 A49 2.11314 0.00000 0.00001 0.00004 0.00005 2.11319 A50 2.12712 -0.00001 0.00010 -0.00015 -0.00005 2.12706 A51 2.06417 0.00001 -0.00013 0.00012 -0.00001 2.06416 A52 2.11887 0.00000 -0.00007 0.00010 0.00003 2.11890 A53 2.10014 -0.00001 0.00020 -0.00022 -0.00002 2.10012 A54 1.92615 0.00004 -0.00015 0.00016 0.00001 1.92616 A55 2.14729 -0.00003 0.00007 -0.00007 0.00001 2.14730 A56 2.20973 -0.00001 0.00008 -0.00009 -0.00002 2.20972 A57 1.92669 0.00002 -0.00012 0.00010 -0.00002 1.92667 A58 2.10253 -0.00002 0.00005 -0.00002 0.00003 2.10256 A59 2.25395 -0.00000 0.00007 -0.00008 -0.00000 2.25395 A60 2.06561 0.00002 -0.00016 0.00014 -0.00002 2.06559 A61 2.08241 0.00001 -0.00009 0.00010 0.00001 2.08242 A62 2.13517 -0.00003 0.00025 -0.00024 0.00001 2.13518 A63 2.12159 0.00000 -0.00001 -0.00002 -0.00003 2.12157 A64 2.09371 -0.00001 0.00006 -0.00005 0.00001 2.09371 A65 2.06788 0.00001 -0.00005 0.00007 0.00002 2.06791 A66 1.99682 0.00003 -0.00043 0.00045 0.00002 1.99683 A67 2.12695 -0.00002 0.00023 -0.00027 -0.00003 2.12692 A68 2.15941 -0.00001 0.00020 -0.00018 0.00002 2.15943 A69 2.11236 -0.00000 0.00002 -0.00003 -0.00001 2.11236 A70 2.10086 0.00001 -0.00000 0.00003 0.00003 2.10088 A71 2.06994 -0.00001 -0.00002 0.00000 -0.00002 2.06992 A72 2.11162 -0.00000 0.00004 -0.00007 -0.00003 2.11159 A73 2.07858 -0.00000 0.00008 -0.00010 -0.00002 2.07856 A74 2.09299 0.00001 -0.00013 0.00017 0.00005 2.09304 A75 2.09288 -0.00002 0.00003 -0.00004 -0.00001 2.09287 A76 2.09733 0.00001 -0.00004 0.00006 0.00002 2.09735 A77 2.09297 0.00001 0.00001 -0.00002 -0.00001 2.09297 A78 2.09334 -0.00001 0.00000 0.00000 0.00000 2.09334 A79 2.09739 0.00000 -0.00004 0.00003 -0.00001 2.09738 A80 2.09246 0.00001 0.00004 -0.00003 0.00001 2.09246 A81 2.08828 0.00002 -0.00004 0.00006 0.00002 2.08831 A82 2.09662 -0.00002 0.00004 -0.00008 -0.00004 2.09658 A83 2.09828 0.00000 -0.00000 0.00002 0.00002 2.09830 A84 3.14043 0.00005 0.00015 0.00116 0.00131 3.14174 A85 3.14008 0.00006 0.00041 0.00112 0.00153 3.14161 D1 0.00846 0.00002 0.00036 0.00010 0.00047 0.00893 D2 3.11375 0.00001 0.00009 0.00011 0.00021 3.11396 D3 -0.00554 -0.00002 -0.00016 -0.00027 -0.00043 -0.00596 D4 3.13227 -0.00001 -0.00001 0.00001 -0.00000 3.13227 D5 -2.77010 -0.00001 -0.00266 0.00064 -0.00202 -2.77213 D6 -0.69005 0.00000 -0.00221 0.00019 -0.00201 -0.69206 D7 1.43713 -0.00000 -0.00255 0.00063 -0.00192 1.43521 D8 3.13974 0.00002 0.00081 0.00011 0.00092 3.14066 D9 -0.00316 0.00001 0.00044 -0.00036 0.00008 -0.00307 D10 -1.00975 -0.00000 0.00134 -0.00031 0.00102 -1.00873 D11 1.08246 0.00000 0.00156 -0.00050 0.00105 1.08351 D12 3.13025 0.00000 0.00145 -0.00035 0.00110 3.13135 D13 2.13346 0.00000 0.00179 0.00027 0.00205 2.13551 D14 -2.05751 0.00001 0.00200 0.00008 0.00209 -2.05543 D15 -0.00972 0.00001 0.00190 0.00023 0.00213 -0.00759 D16 -0.00069 -0.00000 -0.00036 0.00050 0.00014 -0.00055 D17 -3.13700 -0.00000 -0.00037 0.00024 -0.00013 -3.13713 D18 3.13943 -0.00001 -0.00077 -0.00003 -0.00080 3.13863 D19 0.00312 -0.00001 -0.00078 -0.00030 -0.00107 0.00204 D20 -0.00890 -0.00002 -0.00046 0.00009 -0.00037 -0.00927 D21 -3.11163 -0.00001 -0.00017 0.00007 -0.00010 -3.11173 D22 0.00458 0.00000 0.00034 -0.00031 0.00003 0.00461 D23 -3.13438 0.00001 0.00009 -0.00004 0.00005 -3.13433 D24 0.00609 -0.00002 -0.00040 0.00011 -0.00028 0.00581 D25 -3.13925 0.00000 -0.00007 0.00019 0.00012 -3.13913 D26 0.00411 -0.00001 0.00011 -0.00040 -0.00029 0.00382 D27 3.14019 -0.00001 0.00012 -0.00013 -0.00001 3.14019 D28 -0.00653 0.00002 0.00019 0.00018 0.00036 -0.00616 D29 3.13889 -0.00000 -0.00015 0.00009 -0.00005 3.13884 D30 -0.91518 0.00001 -0.00087 0.00008 -0.00079 -0.91597 D31 1.27134 -0.00000 -0.00043 -0.00037 -0.00080 1.27054 D32 -2.97033 0.00001 -0.00049 -0.00031 -0.00080 -2.97113 D33 -2.98226 -0.00002 -0.00104 0.00033 -0.00072 -2.98297 D34 -0.79573 -0.00003 -0.00060 -0.00013 -0.00073 -0.79646 D35 1.24578 -0.00002 -0.00066 -0.00006 -0.00072 1.24505 D36 1.17198 0.00001 -0.00107 0.00032 -0.00075 1.17123 D37 -2.92468 -0.00001 -0.00062 -0.00014 -0.00076 -2.92544 D38 -0.88317 0.00001 -0.00068 -0.00007 -0.00075 -0.88393 D39 1.14276 0.00002 0.00037 0.00038 0.00074 1.14350 D40 -0.94365 0.00000 0.00025 0.00034 0.00059 -0.94306 D41 -3.03874 0.00001 0.00022 0.00033 0.00055 -3.03818 D42 -3.09255 0.00002 0.00067 -0.00001 0.00066 -3.09189 D43 1.10423 0.00000 0.00056 -0.00005 0.00051 1.10474 D44 -0.99085 0.00001 0.00052 -0.00005 0.00047 -0.99038 D45 -0.97914 0.00001 0.00074 -0.00014 0.00060 -0.97854 D46 -3.06555 -0.00001 0.00063 -0.00018 0.00045 -3.06510 D47 1.12255 -0.00001 0.00060 -0.00018 0.00041 1.12296 D48 -3.10188 -0.00001 0.00057 -0.00014 0.00043 -3.10144 D49 0.05036 -0.00001 0.00050 -0.00002 0.00048 0.05084 D50 1.12803 0.00001 0.00058 -0.00006 0.00051 1.12854 D51 -2.00292 0.00001 0.00051 0.00005 0.00056 -2.00236 D52 -0.99374 0.00002 0.00025 0.00022 0.00047 -0.99327 D53 2.15850 0.00002 0.00018 0.00034 0.00052 2.15901 D54 1.12876 0.00001 0.00050 -0.00015 0.00035 1.12911 D55 -0.98032 0.00001 0.00056 -0.00022 0.00034 -0.97998 D56 -3.06288 0.00001 0.00056 -0.00019 0.00037 -3.06252 D57 -1.09049 -0.00000 0.00002 0.00033 0.00035 -1.09015 D58 3.08362 -0.00000 0.00009 0.00025 0.00034 3.08395 D59 1.00105 0.00000 0.00008 0.00028 0.00037 1.00141 D60 -3.12024 -0.00001 0.00036 -0.00004 0.00032 -3.11991 D61 1.05387 -0.00001 0.00043 -0.00012 0.00031 1.05419 D62 -1.02869 -0.00000 0.00043 -0.00009 0.00034 -1.02835 D63 1.92080 0.00001 -0.00054 0.00025 -0.00030 1.92050 D64 -1.26218 -0.00000 -0.00085 0.00026 -0.00059 -1.26276 D65 -2.16156 0.00000 -0.00021 -0.00010 -0.00030 -2.16186 D66 0.93865 -0.00001 -0.00051 -0.00008 -0.00059 0.93806 D67 -0.11561 0.00001 -0.00065 0.00037 -0.00028 -0.11588 D68 2.98460 -0.00000 -0.00095 0.00039 -0.00056 2.98404 D69 0.00773 0.00000 -0.00008 0.00007 -0.00001 0.00772 D70 -3.13471 0.00000 -0.00014 0.00018 0.00004 -3.13467 D71 3.13916 0.00000 -0.00002 -0.00004 -0.00005 3.13910 D72 -0.00328 0.00000 -0.00008 0.00007 -0.00001 -0.00329 D73 3.13469 0.00000 0.00008 -0.00012 -0.00004 3.13465 D74 0.00239 0.00000 0.00011 -0.00017 -0.00006 0.00233 D75 0.00299 0.00000 0.00002 -0.00001 0.00001 0.00299 D76 -3.12931 0.00000 0.00005 -0.00007 -0.00002 -3.12932 D77 -3.14082 -0.00000 0.00002 0.00002 0.00004 -3.14078 D78 0.00133 -0.00000 -0.00002 0.00006 0.00004 0.00137 D79 0.00160 -0.00000 0.00008 -0.00009 -0.00001 0.00159 D80 -3.13944 0.00000 0.00003 -0.00004 -0.00001 -3.13945 D81 -0.00110 -0.00000 0.00004 -0.00003 0.00001 -0.00109 D82 -3.14043 0.00000 -0.00002 0.00002 -0.00000 -3.14043 D83 3.13109 -0.00000 0.00001 0.00003 0.00003 3.13112 D84 -0.00823 0.00000 -0.00005 0.00007 0.00002 -0.00821 D85 0.00194 0.00001 -0.00006 0.00039 0.00032 0.00226 D86 -3.13545 -0.00000 -0.00022 0.00007 -0.00015 -3.13560 D87 3.14069 0.00001 0.00021 0.00009 0.00030 3.14098 D88 0.00330 -0.00000 0.00005 -0.00023 -0.00018 0.00313 D89 -3.03075 -0.00001 -0.00093 -0.00084 -0.00177 -3.03252 D90 0.11205 -0.00002 -0.00086 -0.00090 -0.00177 0.11029 D91 0.11381 -0.00001 -0.00121 -0.00053 -0.00174 0.11207 D92 -3.02657 -0.00001 -0.00115 -0.00059 -0.00174 -3.02831 D93 -3.14138 -0.00000 0.00010 -0.00011 -0.00001 -3.14139 D94 0.00054 0.00000 -0.00002 0.00005 0.00003 0.00057 D95 -0.00034 -0.00000 0.00014 -0.00016 -0.00002 -0.00036 D96 3.14157 -0.00000 0.00003 -0.00000 0.00003 -3.14159 D97 3.14116 0.00000 -0.00015 0.00016 0.00001 3.14117 D98 -0.00076 0.00000 -0.00004 0.00001 -0.00003 -0.00079 D99 -0.00268 0.00000 -0.00009 0.00012 0.00002 -0.00266 D100 3.13859 -0.00000 0.00002 -0.00004 -0.00002 3.13857 D101 -3.13590 -0.00000 -0.00002 -0.00007 -0.00009 -3.13598 D102 0.01295 -0.00000 -0.00009 -0.00009 -0.00018 0.01277 D103 0.00450 -0.00000 -0.00008 -0.00001 -0.00009 0.00441 D104 -3.12984 -0.00000 -0.00015 -0.00003 -0.00018 -3.13002 D105 3.13688 0.00000 0.00002 0.00004 0.00007 3.13694 D106 -0.00339 0.00000 0.00003 0.00002 0.00004 -0.00335 D107 -0.00354 -0.00000 0.00008 -0.00001 0.00007 -0.00347 D108 3.13938 0.00000 0.00009 -0.00004 0.00004 3.13942 D109 -0.00249 0.00000 0.00004 0.00005 0.00009 -0.00240 D110 -3.14024 -0.00000 -0.00002 -0.00000 -0.00002 -3.14027 D111 3.13198 0.00000 0.00010 0.00007 0.00017 3.13215 D112 -0.00578 0.00000 0.00004 0.00002 0.00006 -0.00572 D113 0.00058 -0.00000 -0.00004 -0.00000 -0.00004 0.00054 D114 -3.13991 0.00000 -0.00002 0.00002 -0.00000 -3.13991 D115 3.14083 -0.00000 -0.00004 0.00002 -0.00002 3.14082 D116 0.00034 0.00000 -0.00003 0.00005 0.00002 0.00037 D117 -0.00057 -0.00000 0.00001 -0.00007 -0.00006 -0.00062 D118 -3.14153 -0.00000 -0.00004 -0.00007 -0.00011 3.14154 D119 3.13720 -0.00000 0.00007 -0.00002 0.00005 3.13725 D120 -0.00377 -0.00000 0.00002 -0.00002 -0.00001 -0.00377 D121 0.00151 0.00000 -0.00001 0.00005 0.00003 0.00155 D122 -3.14071 0.00000 0.00004 0.00005 0.00009 -3.14062 D123 -3.14118 0.00000 -0.00002 0.00002 -0.00000 -3.14118 D124 -0.00021 0.00000 0.00003 0.00003 0.00005 -0.00016 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010493 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-3.838117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747151 -1.701521 2.557138 2 9 0 -3.577505 -1.132869 1.756708 3 9 0 -7.062424 -1.206023 -1.384192 4 8 0 -0.921281 0.292647 -1.311495 5 7 0 -2.137377 2.082333 0.700186 6 7 0 1.560906 -1.013596 0.220189 7 7 0 -1.825197 2.805525 -0.409862 8 7 0 -3.450906 3.837500 0.762685 9 7 0 8.711192 0.922472 -1.612198 10 6 0 -1.587984 -0.203679 -0.162018 11 6 0 -0.888188 -1.555154 0.234088 12 6 0 -1.446531 0.829640 0.989797 13 6 0 -3.074999 -0.472279 -0.478681 14 6 0 -0.808981 -2.525198 -0.958240 15 6 0 0.482149 -1.369627 0.846247 16 6 0 -3.991563 -0.921592 0.473077 17 6 0 -3.578529 -0.283774 -1.770325 18 6 0 2.666693 -0.967083 1.049318 19 6 0 -5.326653 -1.175289 0.205566 20 6 0 -4.912077 -0.523985 -2.093591 21 6 0 -3.108357 2.716656 1.382471 22 6 0 2.411364 -1.307829 2.354391 23 6 0 -5.759583 -0.965957 -1.093011 24 6 0 3.971402 -0.569614 0.490177 25 6 0 -2.642323 3.844070 -0.328197 26 6 0 5.148722 -0.630187 1.255279 27 6 0 4.057224 -0.116044 -0.836292 28 6 0 6.368457 -0.247582 0.720662 29 6 0 5.273155 0.268536 -1.382320 30 6 0 6.439958 0.206467 -0.606317 31 6 0 7.694869 0.602055 -1.161989 32 1 0 -1.516167 -2.009701 1.002250 33 1 0 -0.388461 1.051439 1.131146 34 1 0 -1.854183 0.444338 1.921648 35 1 0 -0.171812 -2.120598 -1.743391 36 1 0 -1.801857 -2.711641 -1.371287 37 1 0 -0.392259 -3.479248 -0.628856 38 1 0 -1.092480 1.249972 -1.374312 39 1 0 -2.898436 0.052661 -2.540658 40 1 0 -5.995805 -1.520992 0.982002 41 1 0 -5.284578 -0.373871 -3.098544 42 1 0 -3.522558 2.338734 2.304289 43 1 0 3.088444 -1.346981 3.192525 44 1 0 -2.649168 4.623704 -1.074484 45 1 0 5.119498 -0.985256 2.277660 46 1 0 3.157636 -0.067393 -1.434644 47 1 0 7.267093 -0.301064 1.322305 48 1 0 5.323912 0.617695 -2.406121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434716 0.000000 3 F 8.761796 4.692043 0.000000 4 O 4.661190 4.301335 6.321783 0.000000 5 N 5.107477 3.678006 6.278058 2.954441 0.000000 6 N 2.568418 5.364548 8.773419 3.195869 4.846902 7 N 5.977753 4.824475 6.668612 2.818609 1.361128 8 N 7.178057 5.070372 6.564241 4.823609 2.193143 9 N 9.364542 12.906821 15.918211 9.657724 11.152750 10 C 3.884610 2.916006 5.698061 1.418496 2.504212 11 C 2.844700 3.119153 6.392333 2.409209 3.874149 12 C 3.698050 2.996772 6.427909 2.420784 1.459583 13 C 5.033495 2.384503 4.154262 2.432528 2.965620 14 C 3.931650 4.119981 6.405249 2.842121 5.073889 15 C 1.762819 4.167227 7.869066 3.064085 4.335813 16 C 5.235171 1.365207 3.600074 3.753092 3.537394 17 C 6.280801 3.627799 3.624523 2.757490 3.711982 18 C 2.549031 6.286325 10.031689 4.475926 5.700869 19 C 6.534364 2.338239 2.353970 4.885040 4.585655 20 C 7.419079 4.120270 2.364829 4.147893 4.721975 21 C 5.980390 3.896023 6.219042 4.232797 1.345616 22 C 1.722122 6.021162 10.185285 5.206416 5.909369 23 C 7.496815 3.593080 1.356397 5.004097 5.062412 24 C 3.993662 7.675112 11.209977 5.284682 6.662890 25 C 7.111067 5.476432 6.793810 4.067120 2.101490 26 C 4.713430 8.755064 12.506418 6.654689 7.794429 27 C 4.998568 8.126910 11.186368 5.017805 6.750311 28 C 6.089800 10.038888 13.628558 7.586949 8.819191 29 C 6.315471 9.494820 12.423399 6.194888 7.908393 30 C 6.786451 10.379175 13.598329 7.395441 8.876739 31 C 8.210308 11.772645 14.869305 8.623000 10.115927 32 H 2.763198 2.363716 6.091139 3.317847 4.149926 33 H 3.301796 3.915677 7.480965 2.612691 2.075373 34 H 3.431544 2.341928 6.385769 3.368460 2.062813 35 H 4.417541 4.982473 6.960317 2.563589 5.243962 36 H 4.790648 3.928078 5.471803 3.131251 5.233141 37 H 3.822188 4.619761 7.087255 3.869503 5.978542 38 H 5.248986 4.653662 6.455405 0.974538 2.467424 39 H 6.508071 4.509320 4.501167 2.340422 3.898955 40 H 6.926839 2.568848 2.614528 5.856637 5.286855 41 H 8.374434 5.202273 2.606188 4.761948 5.510732 42 H 5.883706 3.514952 6.221000 4.901734 2.134857 43 H 2.451748 6.822191 11.135813 6.249198 6.729127 44 H 8.045628 6.481943 7.318365 4.669028 3.141648 45 H 4.439433 8.713842 12.722308 7.141854 8.034971 46 H 4.941167 7.528750 10.283416 4.096628 6.100490 47 H 6.782015 10.885123 14.610925 8.621999 9.721711 48 H 7.138588 9.981424 12.561513 6.348724 8.213716 6 7 8 9 10 6 N 0.000000 7 N 5.142794 0.000000 8 N 6.996120 2.254501 0.000000 9 N 7.631028 10.770653 12.730047 0.000000 10 C 3.273767 3.028697 4.544962 10.461561 0.000000 11 C 2.508294 4.506459 5.993968 10.084418 1.572609 12 C 3.610331 2.450828 3.621647 10.486101 1.553845 13 C 4.719434 3.508666 4.500721 11.922436 1.543903 14 C 3.047950 5.454358 7.101076 10.146318 2.574930 15 C 1.297082 4.932905 6.526108 8.889028 2.580985 16 C 5.558986 4.400469 4.798452 13.004189 2.587651 17 C 5.559548 3.803788 4.839145 12.349788 2.560340 18 C 1.382890 6.044737 7.784035 6.869502 4.489142 19 C 6.889472 5.337212 5.381158 14.309646 3.880308 20 C 6.891502 4.842459 5.414414 13.708298 3.857871 21 C 6.088324 2.206096 1.325808 12.324320 3.636665 22 C 2.316177 6.519910 7.960789 7.771480 4.852448 23 C 7.437494 5.492738 5.643297 14.602707 4.341665 24 C 2.465868 6.767731 8.636410 5.395546 5.609459 25 C 6.447074 1.323987 1.357893 11.793502 4.186110 26 C 3.753777 7.950619 9.703426 4.829531 6.897380 27 C 2.855408 6.581814 8.634771 4.831145 5.686009 28 C 4.893853 8.816774 10.635298 3.507089 8.005373 29 C 4.241780 7.600565 9.666840 3.507217 6.984795 30 C 5.096746 8.666399 10.624865 2.585143 8.050682 31 C 6.492015 9.800644 11.764387 1.156835 9.371260 32 H 3.327495 5.027521 6.163633 10.955905 2.149975 33 H 2.982322 2.741483 4.156497 9.505065 2.164820 34 H 4.084527 3.318431 3.925082 11.150956 2.198283 35 H 2.843133 5.364575 7.247883 9.390699 2.860221 36 H 4.089539 5.600357 7.082687 11.126051 2.792481 37 H 3.258093 6.449778 8.051491 10.159475 3.518103 38 H 3.834921 1.971493 4.101736 9.812024 1.956600 39 H 5.352094 3.642855 5.053940 11.679129 2.727806 40 H 7.611943 6.168469 5.936164 15.132618 4.740567 41 H 7.634388 5.413399 6.000590 14.134048 4.724083 42 H 6.436084 3.235049 2.151273 12.923207 4.035976 43 H 3.358468 7.373219 8.691724 7.736348 5.867630 44 H 7.154023 2.103907 2.153158 11.960184 5.026165 45 H 4.110666 8.355931 9.950174 5.627672 7.180056 46 H 2.486628 5.842299 7.984314 5.643877 4.915186 47 H 5.855163 9.763249 11.502886 3.491959 8.979147 48 H 4.870198 7.738307 9.869443 3.492402 7.313341 11 12 13 14 15 11 C 0.000000 12 C 2.563217 0.000000 13 C 2.542204 2.550163 0.000000 14 C 1.539125 3.931445 3.095043 0.000000 15 C 1.512277 2.928684 3.900509 2.501706 0.000000 16 C 3.176390 3.132253 1.395642 3.840449 4.511551 17 C 3.587759 3.661064 1.399079 3.654294 4.951226 18 C 3.694266 4.488915 5.962100 4.305614 2.230585 19 C 4.454782 4.437354 2.456087 4.856549 5.847258 20 C 4.761626 4.832142 2.446520 4.704177 6.201244 21 C 4.949373 2.544934 3.692466 6.184100 5.465984 22 C 3.929873 4.616735 6.230941 4.777670 2.449529 23 C 5.083191 5.115143 2.797876 5.192096 6.548503 24 C 4.965126 5.617964 7.113362 5.364166 3.597456 25 C 5.704802 3.500545 4.340590 6.657752 6.190660 26 C 6.192146 6.760098 8.406018 6.632115 4.742466 27 C 5.260594 5.875392 7.150063 5.431284 4.145307 28 C 7.389546 7.893470 9.521963 7.715041 5.993611 29 C 6.625766 7.148144 8.429534 6.706502 5.532073 30 C 7.583621 8.070479 9.539989 7.754544 6.331627 31 C 8.959434 9.393997 10.844868 9.062929 7.742343 32 H 1.091350 2.840223 2.643252 2.146944 2.104115 33 H 2.801565 1.090268 3.482922 4.163496 2.588569 34 H 2.789080 1.087650 2.844672 4.266655 3.147285 35 H 2.177922 4.218902 3.570006 1.089104 2.774499 36 H 2.179331 4.271025 2.726239 1.091408 3.454727 37 H 2.166277 4.722080 4.032556 1.091954 2.718642 38 H 3.239971 2.427148 2.774650 3.808594 3.777914 39 H 3.784889 3.895618 2.135061 3.676306 4.992232 40 H 5.162198 5.120686 3.429942 5.628153 6.481144 41 H 5.641818 5.735293 3.428644 5.407410 7.057481 42 H 5.136924 2.883598 3.980832 6.454876 5.649381 43 H 4.960775 5.491419 7.227095 5.814376 3.506895 44 H 6.556805 4.483583 5.148335 7.382858 7.029535 45 H 6.371284 6.932905 8.660851 6.927433 4.868438 46 H 4.622422 5.280240 6.318507 4.690609 3.749200 47 H 8.322593 8.792968 10.499130 8.681625 6.885051 48 H 7.090991 7.577339 8.685895 7.041768 6.161981 16 17 18 19 20 16 C 0.000000 17 C 2.368599 0.000000 18 C 6.683300 6.886225 0.000000 19 C 1.385060 2.784759 8.040451 0.000000 20 C 2.755580 1.393037 8.216567 2.425323 0.000000 21 C 3.852778 4.377644 6.857997 4.631757 5.083126 22 C 6.684759 7.344440 1.372777 8.031932 8.604171 23 C 2.362307 2.383511 8.694349 1.384756 1.383750 24 C 7.970758 7.886256 1.474071 9.322107 9.251710 25 C 5.017372 4.471612 7.295916 5.717035 5.229560 26 C 9.178321 9.243332 2.513243 10.541941 10.604050 27 C 8.194287 7.694497 2.492663 9.500770 9.066178 28 C 10.384874 10.254212 3.785334 11.743150 11.629569 29 C 9.523335 8.877382 3.772700 10.814895 10.240750 30 C 10.547713 10.097789 4.284376 11.875249 11.472325 31 C 11.898220 11.324499 5.712673 13.213221 12.691373 32 H 2.755284 3.862556 4.311100 3.981301 4.829471 33 H 4.160318 4.514184 3.662662 5.495521 5.774425 34 H 2.921047 4.139346 4.815743 4.198354 5.139116 35 H 4.576117 3.870449 4.145712 5.591461 5.014173 36 H 3.376502 3.034853 5.373151 4.155844 3.870534 37 H 4.550917 4.654710 4.299352 5.509331 5.595336 38 H 4.066106 2.947820 4.992063 5.128950 4.272424 39 H 3.350626 1.081262 6.700632 3.865986 2.141761 40 H 2.152967 3.866424 8.680450 1.081724 3.409950 41 H 3.837754 2.163997 8.987734 3.400173 1.082230 42 H 3.768691 4.845943 7.128127 4.473003 5.428376 43 H 7.596240 8.379071 2.217100 8.931141 9.624380 44 H 5.911622 5.042940 8.001613 6.514274 5.714721 45 H 9.288273 9.619456 2.743248 10.651374 10.952311 46 H 7.448496 6.747994 2.687105 8.712111 8.109436 47 H 11.307678 11.277951 4.656370 12.673351 12.651096 48 H 9.871031 8.970526 4.638146 11.111716 10.304202 21 22 23 24 25 21 C 0.000000 22 C 6.899886 0.000000 23 C 5.169009 8.875012 0.000000 24 C 7.856127 2.540467 9.866896 0.000000 25 C 2.101103 7.699227 5.782613 7.993228 0.000000 26 C 8.910493 3.026611 11.163258 1.405394 9.122869 27 C 8.018270 3.782812 9.856874 1.404496 7.799012 28 C 9.951618 4.410417 12.283926 2.429548 9.951677 29 C 9.158990 4.963647 11.105359 2.429672 8.749309 30 C 10.071080 5.223835 12.265409 2.810404 9.787611 31 C 11.298474 6.627821 13.545690 4.238711 10.865699 32 H 5.001809 4.212649 4.846246 5.696445 6.107778 33 H 3.199053 3.860246 6.153512 4.695430 3.874062 34 H 2.650867 4.631657 5.131204 6.083966 4.152246 35 H 6.464777 4.911742 5.742767 4.955864 6.609347 36 H 6.225475 5.796775 4.334564 6.433027 6.691171 37 H 7.057751 4.634126 5.944765 5.362811 7.667083 38 H 3.716824 5.720358 5.174101 5.694744 3.197768 39 H 4.746776 7.348906 3.364436 7.534445 4.397199 40 H 5.143480 8.521114 2.160913 10.024580 6.461141 41 H 5.862319 9.478096 2.144378 9.929270 5.696258 42 H 1.078951 6.965010 5.240889 8.240686 3.157662 43 H 7.628223 1.078164 9.838627 2.947304 8.496127 44 H 3.143933 8.517585 6.396823 8.558659 1.079269 45 H 9.066593 2.728357 11.389302 2.164712 9.505722 46 H 7.412808 4.056155 8.968886 2.149273 7.082605 47 H 10.805564 5.065262 13.265373 3.409712 10.867512 48 H 9.479569 5.903648 11.272802 3.409916 8.842407 26 27 28 29 30 26 C 0.000000 27 C 2.414617 0.000000 28 C 1.385624 2.789839 0.000000 29 C 2.789286 1.387277 2.426643 0.000000 30 C 2.415123 2.415434 1.404331 1.402662 0.000000 31 C 3.720816 3.722124 2.454716 2.454482 1.428308 32 H 6.810861 6.166755 8.084037 7.547943 8.414203 33 H 5.788236 4.999795 6.892887 6.243745 7.096483 34 H 7.116131 6.547136 8.338640 7.857866 8.674097 35 H 6.286607 4.767160 7.235666 5.957013 7.100962 36 H 7.716336 6.430566 8.786459 7.677068 8.776562 37 H 6.509192 5.581404 7.613944 6.834509 7.763002 38 H 7.028680 5.354896 7.892855 6.440853 7.643058 39 H 8.923686 7.163416 9.828614 8.256104 9.537868 40 H 11.183411 10.312296 12.432411 11.652548 12.655238 41 H 11.308193 9.615276 12.263585 10.715589 12.000531 42 H 9.225291 8.564010 10.345485 9.759168 10.595749 43 H 2.917441 4.322627 4.251737 5.320909 5.298778 44 H 9.687014 8.215695 10.405264 9.045742 10.116490 45 H 1.082678 3.403035 2.127981 3.871829 3.388383 46 H 3.393648 1.081505 3.871329 2.142664 3.396287 47 H 2.144833 3.872600 1.082766 3.408112 2.159010 48 H 3.872177 2.146447 3.408307 1.082893 2.157305 31 32 33 34 35 31 C 0.000000 32 H 9.815722 0.000000 33 H 8.414312 3.264800 0.000000 34 H 10.035840 2.642320 1.772514 0.000000 35 H 8.344791 3.059106 4.286224 4.779307 0.000000 36 H 10.060427 2.491589 4.735043 4.561399 1.773370 37 H 9.074300 2.466423 4.860529 4.902735 1.771077 38 H 8.813761 4.056233 2.610053 3.477440 3.513487 39 H 10.696760 4.326223 4.558473 4.599571 3.576754 40 H 14.019222 4.506262 6.171057 4.679582 6.458033 41 H 13.159359 5.804599 6.625235 6.135096 5.570267 42 H 11.868521 4.962842 3.585520 2.553160 6.891796 43 H 6.631719 5.141882 4.700061 5.408652 5.965821 44 H 11.098667 7.042626 4.768299 5.203452 7.215978 45 H 4.580751 6.834341 5.983330 7.127602 6.742092 46 H 4.594452 5.617423 4.517728 6.053502 3.923798 47 H 2.677748 8.953632 7.776459 9.171287 8.249030 48 H 2.677602 8.081267 6.732875 8.383596 6.175794 36 37 38 39 40 36 H 0.000000 37 H 1.768443 0.000000 38 H 4.024624 4.838546 0.000000 39 H 3.195510 4.733951 2.460771 0.000000 40 H 4.954272 6.150557 6.105166 4.947647 0.000000 41 H 4.536291 6.299009 4.814928 2.487336 4.297974 42 H 6.478963 7.228486 4.541232 5.393437 4.771045 43 H 6.826839 5.591495 6.714186 8.406612 9.350950 44 H 7.390082 8.423185 3.727633 4.806894 7.292901 45 H 8.012514 6.711728 7.544654 9.411733 11.203379 46 H 5.620732 4.989168 4.450008 6.157409 9.578027 47 H 9.762795 8.519011 8.919636 10.880514 13.323231 48 H 7.932965 7.253842 6.529508 8.242837 12.007886 41 42 43 44 45 41 H 0.000000 42 H 6.297106 0.000000 43 H 10.518175 7.620945 0.000000 44 H 6.001497 4.171331 9.315397 0.000000 45 H 11.726984 9.259306 2.256768 10.151328 0.000000 46 H 8.610079 8.024590 4.801336 7.473625 4.297974 47 H 13.307654 11.151205 4.696038 11.328290 2.448057 48 H 10.677205 10.169069 6.340513 9.021716 4.954699 46 47 48 46 H 0.000000 47 H 4.954090 0.000000 48 H 2.471005 4.303631 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): 0.2703590 0.0616612 0.0586700 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 3073.5434195232 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= 0.000006 -0.000035 -0.000133 Rot= 1.000000 -0.000033 -0.000002 0.000011 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 327. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2468 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1651 1447. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82258321 A.U. after 10 cycles NFock= 10 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 0.000021330 -0.000013355 0.000078568 2 9 0.000013626 -0.000001048 0.000021576 3 9 0.000095086 0.000014794 0.000016849 4 8 -0.000038881 -0.000029542 0.000019753 5 7 0.000059912 -0.000054149 -0.000063267 6 7 -0.000029215 0.000001651 -0.000015361 7 7 -0.000021698 -0.000012118 0.000041451 8 7 -0.000027224 0.000013524 0.000038442 9 7 0.000056138 0.000027989 0.000012166 10 6 0.000025374 0.000057120 -0.000085842 11 6 0.000004234 -0.000033643 0.000033368 12 6 -0.000011878 -0.000003332 0.000034788 13 6 0.000009042 -0.000013763 0.000100963 14 6 -0.000002812 0.000014835 0.000000741 15 6 0.000015785 0.000017687 -0.000084604 16 6 -0.000004177 0.000014640 -0.000063830 17 6 -0.000031234 -0.000004193 -0.000032196 18 6 0.000014280 -0.000000189 0.000019637 19 6 0.000052236 0.000004126 0.000014613 20 6 0.000078661 0.000024808 -0.000000877 21 6 -0.000038087 0.000063111 -0.000011000 22 6 -0.000008330 -0.000009446 -0.000031741 23 6 -0.000169667 -0.000029452 -0.000016486 24 6 -0.000016342 0.000005435 0.000010971 25 6 0.000004236 -0.000010688 0.000004191 26 6 -0.000011255 -0.000009876 0.000024347 27 6 0.000016014 -0.000010110 -0.000011448 28 6 0.000036756 0.000005820 0.000005447 29 6 -0.000014950 0.000012823 -0.000031342 30 6 0.000021084 0.000008756 0.000041368 31 6 -0.000086844 -0.000042011 -0.000042482 32 1 -0.000010243 0.000020071 -0.000014858 33 1 -0.000002615 -0.000009378 -0.000000425 34 1 -0.000001736 -0.000004443 0.000005478 35 1 0.000003620 0.000001092 -0.000010080 36 1 0.000005750 0.000000002 0.000003907 37 1 0.000001398 0.000003788 0.000004105 38 1 0.000008886 -0.000013191 0.000007681 39 1 -0.000006075 -0.000001868 -0.000004994 40 1 -0.000003322 -0.000001128 0.000001417 41 1 -0.000006235 0.000000881 -0.000004059 42 1 0.000010515 -0.000005287 -0.000008209 43 1 -0.000012022 -0.000007715 0.000000652 44 1 0.000001441 -0.000004609 0.000006956 45 1 0.000007637 0.000010051 -0.000018238 46 1 -0.000001143 0.000001763 0.000000470 47 1 -0.000006615 -0.000000195 -0.000004510 48 1 -0.000000437 -0.000000038 0.000005946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169667 RMS 0.000032001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097534 RMS 0.000015408 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= -2.67D-07 DEPred=-3.84D-07 R= 6.95D-01 Trust test= 6.95D-01 RLast= 7.80D-03 DXMaxT set to 3.60D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00167 0.00254 0.00328 0.00632 0.00755 Eigenvalues --- 0.00881 0.01055 0.01200 0.01477 0.01491 Eigenvalues --- 0.01622 0.01643 0.01741 0.01763 0.01939 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02138 Eigenvalues --- 0.02143 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02356 0.02433 0.02471 0.02514 Eigenvalues --- 0.02906 0.03480 0.03787 0.04736 0.04895 Eigenvalues --- 0.05223 0.05462 0.05494 0.05634 0.05795 Eigenvalues --- 0.06242 0.06975 0.07800 0.09424 0.12841 Eigenvalues --- 0.14827 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16013 Eigenvalues --- 0.16021 0.16025 0.16064 0.16103 0.17176 Eigenvalues --- 0.17348 0.18776 0.19341 0.21845 0.22161 Eigenvalues --- 0.22537 0.22993 0.23246 0.23653 0.24059 Eigenvalues --- 0.24061 0.24436 0.24698 0.24943 0.24992 Eigenvalues --- 0.25003 0.25043 0.25069 0.25386 0.25639 Eigenvalues --- 0.26088 0.26971 0.27795 0.28538 0.29298 Eigenvalues --- 0.30795 0.31286 0.32151 0.32401 0.34570 Eigenvalues --- 0.34680 0.34731 0.34823 0.35009 0.35194 Eigenvalues --- 0.35301 0.35621 0.35633 0.35668 0.35728 Eigenvalues --- 0.35787 0.35793 0.35855 0.36093 0.36217 Eigenvalues --- 0.36315 0.38027 0.41012 0.41420 0.41940 Eigenvalues --- 0.42619 0.42813 0.43720 0.45082 0.45396 Eigenvalues --- 0.46216 0.46490 0.46984 0.47160 0.47419 Eigenvalues --- 0.47619 0.48108 0.48337 0.48693 0.50514 Eigenvalues --- 0.51822 0.52627 0.53453 0.54087 0.59092 Eigenvalues --- 0.61192 0.65361 1.30816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.48861529D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88989 0.22185 0.09058 -0.13121 -0.06736 RFO-DIIS coefs: -0.01880 0.02016 -0.00243 -0.00269 Iteration 1 RMS(Cart)= 0.00113287 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33124 0.00006 -0.00016 0.00031 0.00015 3.33139 R2 3.25434 -0.00002 -0.00000 0.00003 0.00003 3.25437 R3 2.57987 0.00002 -0.00006 0.00009 0.00003 2.57990 R4 2.56322 -0.00010 0.00014 -0.00033 -0.00018 2.56304 R5 2.68057 -0.00005 0.00012 -0.00020 -0.00008 2.68049 R6 1.84161 -0.00002 0.00003 -0.00004 -0.00001 1.84160 R7 2.57216 -0.00005 0.00010 -0.00016 -0.00006 2.57210 R8 2.75821 0.00000 0.00006 -0.00009 -0.00003 2.75818 R9 2.54284 0.00006 -0.00011 0.00022 0.00011 2.54295 R10 2.45113 -0.00002 0.00006 -0.00010 -0.00005 2.45108 R11 2.61328 0.00002 0.00001 0.00000 0.00001 2.61329 R12 2.50197 0.00001 -0.00002 0.00004 0.00002 2.50200 R13 2.50541 -0.00002 0.00010 -0.00017 -0.00007 2.50534 R14 2.56605 0.00001 0.00000 -0.00002 -0.00001 2.56603 R15 2.18610 0.00005 -0.00000 0.00001 0.00001 2.18611 R16 2.97180 0.00000 0.00005 0.00004 0.00009 2.97189 R17 2.93634 0.00000 0.00001 0.00001 0.00002 2.93636 R18 2.91755 -0.00003 0.00001 -0.00001 -0.00001 2.91755 R19 2.90852 -0.00001 0.00002 -0.00002 -0.00001 2.90852 R20 2.85779 -0.00001 0.00006 -0.00006 -0.00000 2.85779 R21 2.06235 -0.00001 -0.00001 -0.00001 -0.00002 2.06233 R22 2.06031 -0.00000 -0.00000 0.00000 -0.00000 2.06030 R23 2.05536 0.00001 -0.00001 0.00000 -0.00000 2.05536 R24 2.63738 -0.00005 0.00006 -0.00010 -0.00004 2.63734 R25 2.64388 0.00003 -0.00004 0.00007 0.00003 2.64391 R26 2.05811 0.00001 -0.00002 0.00002 0.00000 2.05811 R27 2.06246 -0.00001 0.00001 -0.00003 -0.00002 2.06244 R28 2.06349 -0.00000 -0.00000 -0.00001 -0.00001 2.06349 R29 2.61738 -0.00001 0.00000 -0.00005 -0.00005 2.61734 R30 2.63246 -0.00004 0.00004 -0.00009 -0.00005 2.63241 R31 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R32 2.59417 -0.00001 0.00001 -0.00002 -0.00002 2.59416 R33 2.78559 -0.00000 0.00001 0.00002 0.00003 2.78562 R34 2.61681 0.00003 -0.00002 0.00008 0.00007 2.61688 R35 2.04416 0.00000 -0.00000 0.00001 0.00001 2.04417 R36 2.61491 0.00004 -0.00005 0.00009 0.00004 2.61495 R37 2.04512 0.00001 -0.00001 0.00002 0.00002 2.04514 R38 2.03892 -0.00001 0.00002 -0.00003 -0.00002 2.03891 R39 2.03744 -0.00001 0.00001 -0.00001 -0.00001 2.03743 R40 2.65581 0.00002 0.00000 0.00001 0.00001 2.65582 R41 2.65411 0.00001 0.00002 0.00003 0.00005 2.65416 R42 2.03952 -0.00001 0.00002 -0.00003 -0.00001 2.03951 R43 2.61845 0.00002 -0.00003 0.00002 -0.00000 2.61845 R44 2.04596 -0.00002 0.00001 -0.00003 -0.00002 2.04594 R45 2.62157 -0.00001 0.00000 -0.00003 -0.00003 2.62154 R46 2.04375 0.00000 -0.00001 -0.00000 -0.00001 2.04373 R47 2.65380 0.00000 0.00002 0.00000 0.00002 2.65382 R48 2.04613 -0.00001 0.00001 -0.00001 -0.00000 2.04613 R49 2.65065 0.00001 -0.00001 0.00002 0.00001 2.65066 R50 2.04637 -0.00001 0.00001 -0.00000 0.00000 2.04638 R51 2.69911 -0.00002 -0.00001 -0.00002 -0.00003 2.69908 A1 1.55877 -0.00002 0.00008 -0.00013 -0.00005 1.55871 A2 1.88955 -0.00000 -0.00004 -0.00001 -0.00005 1.88950 A3 2.10513 0.00003 0.00010 -0.00001 0.00009 2.10522 A4 1.90556 -0.00003 0.00000 -0.00006 -0.00006 1.90551 A5 2.27249 -0.00000 -0.00010 0.00007 -0.00003 2.27246 A6 1.96586 -0.00001 0.00001 0.00000 0.00001 1.96588 A7 1.79765 0.00001 0.00015 -0.00015 0.00001 1.79766 A8 1.79855 -0.00004 0.00022 -0.00027 -0.00005 1.79851 A9 1.87094 -0.00001 0.00004 -0.00004 0.00000 1.87094 A10 1.90204 0.00003 -0.00010 0.00021 0.00011 1.90215 A11 1.92554 -0.00000 -0.00007 0.00013 0.00006 1.92561 A12 1.92227 -0.00001 0.00014 -0.00019 -0.00005 1.92221 A13 1.90789 0.00001 0.00001 -0.00012 -0.00010 1.90778 A14 1.93415 -0.00002 -0.00003 0.00001 -0.00001 1.93414 A15 1.94917 0.00001 0.00003 -0.00003 -0.00000 1.94917 A16 1.98204 0.00001 0.00011 -0.00011 0.00000 1.98205 A17 1.85372 -0.00001 0.00002 -0.00013 -0.00010 1.85362 A18 1.92226 -0.00002 0.00007 -0.00014 -0.00006 1.92220 A19 1.88849 0.00001 -0.00014 0.00022 0.00008 1.88858 A20 1.86250 0.00001 -0.00012 0.00022 0.00009 1.86259 A21 1.96121 0.00000 0.00002 -0.00004 -0.00002 1.96120 A22 1.88648 0.00001 -0.00000 0.00011 0.00011 1.88659 A23 1.87196 -0.00000 -0.00006 0.00001 -0.00006 1.87191 A24 1.89625 -0.00001 0.00007 -0.00015 -0.00008 1.89617 A25 1.94484 -0.00000 -0.00002 0.00004 0.00002 1.94486 A26 1.90152 0.00000 -0.00001 0.00004 0.00003 1.90155 A27 2.15157 0.00001 -0.00008 0.00011 0.00003 2.15160 A28 2.10895 -0.00001 0.00005 -0.00007 -0.00002 2.10893 A29 2.02261 0.00000 0.00003 -0.00004 -0.00001 2.02261 A30 1.93312 0.00001 0.00003 -0.00003 -0.00001 1.93311 A31 1.93267 -0.00000 -0.00001 0.00002 0.00001 1.93268 A32 1.91412 -0.00001 0.00002 -0.00007 -0.00006 1.91406 A33 1.89954 -0.00000 -0.00002 0.00005 0.00003 1.89957 A34 1.89523 0.00000 -0.00000 0.00003 0.00003 1.89526 A35 1.88818 0.00000 -0.00001 0.00001 -0.00000 1.88818 A36 1.97698 0.00001 -0.00003 0.00004 0.00000 1.97698 A37 2.10133 -0.00001 0.00002 0.00005 0.00007 2.10139 A38 2.20423 0.00000 0.00001 -0.00009 -0.00008 2.20415 A39 2.08500 -0.00001 0.00002 -0.00004 -0.00002 2.08498 A40 2.03265 0.00000 0.00001 -0.00000 0.00001 2.03266 A41 2.16554 0.00001 -0.00003 0.00004 0.00001 2.16555 A42 2.13594 0.00000 -0.00000 0.00001 0.00000 2.13594 A43 2.06381 0.00001 0.00004 -0.00007 -0.00002 2.06379 A44 2.08340 -0.00001 -0.00004 0.00006 0.00002 2.08342 A45 1.99645 0.00000 0.00000 -0.00001 -0.00000 1.99645 A46 2.08219 -0.00001 0.00006 -0.00007 -0.00000 2.08219 A47 2.20454 0.00000 -0.00007 0.00007 0.00001 2.20455 A48 2.04293 0.00001 -0.00004 0.00008 0.00004 2.04298 A49 2.11319 -0.00000 0.00001 0.00001 0.00002 2.11321 A50 2.12706 -0.00001 0.00002 -0.00009 -0.00006 2.12700 A51 2.06416 0.00001 -0.00005 0.00009 0.00004 2.06420 A52 2.11890 0.00000 -0.00001 0.00004 0.00003 2.11893 A53 2.10012 -0.00001 0.00006 -0.00013 -0.00007 2.10005 A54 1.92616 0.00003 -0.00013 0.00019 0.00006 1.92622 A55 2.14730 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-0.00010 1.05408 D62 -1.02835 -0.00001 0.00032 -0.00039 -0.00007 -1.02842 D63 1.92050 -0.00000 -0.00029 0.00026 -0.00003 1.92047 D64 -1.26276 -0.00000 -0.00041 0.00018 -0.00023 -1.26299 D65 -2.16186 -0.00000 -0.00010 0.00002 -0.00008 -2.16194 D66 0.93806 -0.00000 -0.00023 -0.00006 -0.00028 0.93778 D67 -0.11588 0.00000 -0.00030 0.00033 0.00004 -0.11585 D68 2.98404 0.00000 -0.00042 0.00026 -0.00016 2.98387 D69 0.00772 0.00000 -0.00004 0.00007 0.00004 0.00775 D70 -3.13467 0.00000 -0.00010 0.00018 0.00008 -3.13459 D71 3.13910 0.00000 0.00012 -0.00017 -0.00005 3.13906 D72 -0.00329 0.00000 0.00006 -0.00006 -0.00000 -0.00329 D73 3.13465 0.00000 0.00006 -0.00010 -0.00005 3.13460 D74 0.00233 0.00000 0.00007 -0.00014 -0.00007 0.00226 D75 0.00299 0.00000 -0.00010 0.00013 0.00003 0.00303 D76 -3.12932 0.00000 -0.00008 0.00010 0.00001 -3.12931 D77 -3.14078 -0.00000 -0.00005 0.00007 0.00002 -3.14077 D78 0.00137 -0.00000 -0.00005 0.00008 0.00003 0.00140 D79 0.00159 -0.00000 0.00001 -0.00004 -0.00003 0.00156 D80 -3.13945 -0.00000 0.00001 -0.00002 -0.00001 -3.13946 D81 -0.00109 -0.00000 0.00007 -0.00010 -0.00003 -0.00113 D82 -3.14043 0.00000 0.00002 -0.00001 0.00000 -3.14042 D83 3.13112 -0.00000 0.00005 -0.00007 -0.00001 3.13111 D84 -0.00821 -0.00000 0.00001 0.00002 0.00002 -0.00819 D85 0.00226 -0.00000 -0.00012 0.00022 0.00011 0.00237 D86 -3.13560 -0.00000 -0.00015 0.00003 -0.00011 -3.13571 D87 3.14098 -0.00000 0.00005 0.00005 0.00010 3.14108 D88 0.00313 -0.00000 0.00002 -0.00014 -0.00012 0.00301 D89 -3.03252 -0.00001 -0.00044 -0.00076 -0.00120 -3.03372 D90 0.11029 -0.00001 -0.00038 -0.00088 -0.00126 0.10902 D91 0.11207 -0.00001 -0.00062 -0.00057 -0.00119 0.11088 D92 -3.02831 -0.00001 -0.00056 -0.00069 -0.00126 -3.02956 D93 -3.14139 -0.00000 0.00006 -0.00011 -0.00005 -3.14144 D94 0.00057 0.00000 -0.00004 0.00007 0.00003 0.00059 D95 -0.00036 -0.00000 0.00006 -0.00012 -0.00007 -0.00042 D96 -3.14159 -0.00000 -0.00004 0.00006 0.00001 -3.14157 D97 3.14117 0.00000 -0.00010 0.00018 0.00008 3.14125 D98 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D99 -0.00266 0.00000 -0.00005 0.00009 0.00004 -0.00261 D100 3.13857 -0.00000 0.00005 -0.00009 -0.00004 3.13853 D101 -3.13598 -0.00000 0.00001 -0.00010 -0.00009 -3.13608 D102 0.01277 -0.00000 -0.00003 -0.00013 -0.00016 0.01262 D103 0.00441 0.00000 -0.00005 0.00002 -0.00003 0.00438 D104 -3.13002 -0.00000 -0.00009 -0.00001 -0.00009 -3.13011 D105 3.13694 0.00000 -0.00000 0.00007 0.00007 3.13702 D106 -0.00335 0.00000 -0.00001 0.00008 0.00007 -0.00328 D107 -0.00347 -0.00000 0.00005 -0.00004 0.00001 -0.00346 D108 3.13942 -0.00000 0.00005 -0.00004 0.00000 3.13943 D109 -0.00240 -0.00000 0.00002 0.00001 0.00002 -0.00238 D110 -3.14027 0.00000 -0.00001 0.00000 -0.00001 -3.14027 D111 3.13215 0.00000 0.00005 0.00003 0.00009 3.13224 D112 -0.00572 0.00000 0.00003 0.00003 0.00006 -0.00566 D113 0.00054 0.00000 -0.00002 0.00003 0.00001 0.00055 D114 -3.13991 -0.00000 -0.00001 0.00001 -0.00000 -3.13991 D115 3.14082 0.00000 -0.00001 0.00003 0.00002 3.14084 D116 0.00037 -0.00000 -0.00000 0.00001 0.00000 0.00037 D117 -0.00062 0.00000 0.00001 -0.00002 -0.00000 -0.00063 D118 3.14154 0.00000 -0.00001 0.00001 -0.00000 3.14154 D119 3.13725 0.00000 0.00004 -0.00001 0.00003 3.13728 D120 -0.00377 0.00000 0.00001 0.00002 0.00003 -0.00374 D121 0.00155 -0.00000 -0.00001 -0.00000 -0.00002 0.00153 D122 -3.14062 -0.00000 0.00002 -0.00003 -0.00002 -3.14063 D123 -3.14118 -0.00000 -0.00002 0.00002 -0.00000 -3.14119 D124 -0.00016 -0.00000 0.00000 -0.00001 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006414 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-1.831133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747353 -1.701175 2.557371 2 9 0 -3.577979 -1.132187 1.756443 3 9 0 -7.061747 -1.206495 -1.385686 4 8 0 -0.920918 0.293268 -1.311009 5 7 0 -2.138174 2.082307 0.700962 6 7 0 1.560961 -1.013578 0.220218 7 7 0 -1.826513 2.805777 -0.409011 8 7 0 -3.451688 3.837522 0.764546 9 7 0 8.711868 0.921127 -1.611961 10 6 0 -1.587903 -0.203252 -0.161832 11 6 0 -0.888136 -1.554797 0.234277 12 6 0 -1.446913 0.829798 0.990296 13 6 0 -3.074797 -0.472024 -0.478905 14 6 0 -0.808882 -2.524797 -0.958079 15 6 0 0.482219 -1.369329 0.846411 16 6 0 -3.991638 -0.921220 0.472613 17 6 0 -3.577896 -0.283892 -1.770789 18 6 0 2.666815 -0.966989 1.049260 19 6 0 -5.326577 -1.175144 0.204691 20 6 0 -4.911282 -0.524309 -2.094462 21 6 0 -3.108892 2.716520 1.383831 22 6 0 2.411553 -1.307466 2.354407 23 6 0 -5.759147 -0.966158 -1.094100 24 6 0 3.971524 -0.569710 0.489938 25 6 0 -2.643504 3.844388 -0.326620 26 6 0 5.148690 -0.628870 1.255399 27 6 0 4.057473 -0.117831 -0.837127 28 6 0 6.368415 -0.246559 0.720550 29 6 0 5.273377 0.266456 -1.383379 30 6 0 6.440022 0.205781 -0.607019 31 6 0 7.694907 0.601058 -1.162935 32 1 0 -1.516212 -2.009250 1.002401 33 1 0 -0.388911 1.051816 1.131789 34 1 0 -1.854574 0.444132 1.921991 35 1 0 -0.171650 -2.120180 -1.743170 36 1 0 -1.801730 -2.711230 -1.371171 37 1 0 -0.392201 -3.478843 -0.628646 38 1 0 -1.092644 1.250480 -1.374006 39 1 0 -2.897548 0.052432 -2.540946 40 1 0 -5.995977 -1.520759 0.980959 41 1 0 -5.283472 -0.374496 -3.099585 42 1 0 -3.522691 2.338333 2.305711 43 1 0 3.088704 -1.346600 3.192480 44 1 0 -2.650637 4.624204 -1.072706 45 1 0 5.119371 -0.982528 2.278254 46 1 0 3.157980 -0.070295 -1.435700 47 1 0 7.266943 -0.298921 1.322451 48 1 0 5.324257 0.614300 -2.407624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435509 0.000000 3 F 8.762103 4.692028 0.000000 4 O 4.661041 4.301297 6.321759 0.000000 5 N 5.107569 3.676962 6.277889 2.954724 0.000000 6 N 2.568469 5.364957 8.773097 3.195657 4.847599 7 N 5.978029 4.823317 6.667826 2.818936 1.361095 8 N 7.177976 5.069301 6.564917 4.824361 2.193204 9 N 9.364470 12.907463 15.918069 9.657917 11.154432 10 C 3.884747 2.916007 5.698006 1.418453 2.504195 11 C 2.844823 3.119431 6.392110 2.409217 3.874134 12 C 3.698155 2.996299 6.427918 2.420855 1.459567 13 C 5.033747 2.384488 4.154211 2.432543 2.965461 14 C 3.931744 4.120181 6.404614 2.842288 5.073937 15 C 1.762896 4.167686 7.868939 3.063901 4.336059 16 C 5.235703 1.365225 3.600031 3.753079 3.536756 17 C 6.280879 3.627805 3.624461 2.757542 3.712310 18 C 2.549070 6.286879 10.031512 4.475594 5.701529 19 C 6.534864 2.338241 2.353953 4.885019 4.585106 20 C 7.419213 4.120277 2.364792 4.147919 4.722179 21 C 5.980289 3.895052 6.219753 4.233384 1.345672 22 C 1.722138 6.021858 10.185376 5.206053 5.909692 23 C 7.497201 3.593139 1.356301 5.004164 5.062295 24 C 3.993716 7.675638 11.209662 5.284329 6.663792 25 C 7.111160 5.475280 6.793667 4.067772 2.101479 26 C 4.713464 8.755521 12.506149 6.654092 7.794631 27 C 4.998649 8.127463 11.185846 5.017763 6.752212 28 C 6.089840 10.039331 13.628168 7.586371 8.819640 29 C 6.315534 9.495325 12.422756 6.194776 7.910302 30 C 6.786481 10.379618 13.597743 7.395046 8.877928 31 C 8.210327 11.773057 14.868615 8.622593 10.117198 32 H 2.763435 2.364044 6.091004 3.317805 4.149523 33 H 3.301869 3.915382 7.480935 2.612602 2.075438 34 H 3.431629 2.341434 6.385917 3.368495 2.062755 35 H 4.417555 4.982620 6.959602 2.563767 5.244225 36 H 4.790770 3.928155 5.471034 3.131526 5.233060 37 H 3.822223 4.620025 7.086573 3.869623 5.978517 38 H 5.249151 4.653354 6.455002 0.974532 2.467906 39 H 6.507940 4.509308 4.501119 2.340472 3.899616 40 H 6.927491 2.568867 2.614504 5.856623 5.286127 41 H 8.374491 5.202289 2.606134 4.762016 5.511165 42 H 5.883387 3.514152 6.222309 4.902262 2.134867 43 H 2.451736 6.822964 11.136017 6.248812 6.729437 44 H 8.045758 6.480747 7.317984 4.669659 3.141616 45 H 4.439470 8.714275 12.722195 7.141117 8.034489 46 H 4.941205 7.529312 10.282814 4.096967 6.103136 47 H 6.782064 10.885542 14.610580 8.621304 9.721765 48 H 7.138673 9.981958 12.560762 6.348846 8.216217 6 7 8 9 10 6 N 0.000000 7 N 5.143771 0.000000 8 N 6.996864 2.254535 0.000000 9 N 7.631215 10.772951 12.732056 0.000000 10 C 3.273825 3.028579 4.545297 10.461950 0.000000 11 C 2.508224 4.506548 5.994171 10.084586 1.572657 12 C 3.610867 2.450847 3.621670 10.487179 1.553856 13 C 4.719354 3.508145 4.501156 11.922674 1.543900 14 C 3.047674 5.454545 7.101476 10.146262 2.574966 15 C 1.297058 4.933340 6.526379 8.889145 2.581026 16 C 5.559099 4.399492 4.798166 13.004567 2.587651 17 C 5.559172 3.803661 4.840445 12.349720 2.560335 18 C 1.382894 6.045685 7.784630 6.869480 4.489172 19 C 6.889450 5.336180 5.381029 14.309875 3.880283 20 C 6.891085 4.842110 5.415710 13.708112 3.857847 21 C 6.088937 2.206071 1.325771 12.325932 3.636970 22 C 2.316170 6.520464 7.960914 7.771273 4.852463 23 C 7.437314 5.492035 5.643959 14.602750 4.341707 24 C 2.465884 6.768992 8.637313 5.395502 5.609485 25 C 6.447975 1.324000 1.357885 11.795848 4.186268 26 C 3.753852 7.951133 9.703407 4.829128 6.897201 27 C 2.855331 6.584228 8.636994 4.831480 5.686264 28 C 4.893901 8.817568 10.635604 3.506547 8.005215 29 C 4.241703 7.603024 9.669170 3.507715 6.984982 30 C 5.096705 8.668033 10.626226 2.585133 8.050658 31 C 6.491954 9.802379 11.765903 1.156840 9.371216 32 H 3.327486 5.027211 6.163390 10.956077 2.149931 33 H 2.983088 2.741741 4.156396 9.506284 2.164771 34 H 4.084951 3.318392 3.924990 11.151953 2.198303 35 H 2.842780 5.365036 7.248552 9.390615 2.860248 36 H 4.089282 5.600333 7.083064 11.125994 2.792521 37 H 3.257751 6.449957 8.051748 10.159268 3.518112 38 H 3.835248 1.971985 4.102594 9.812928 1.956524 39 H 5.351514 3.643236 5.055715 11.678878 2.727770 40 H 7.612048 6.167282 5.935606 15.132969 4.740560 41 H 7.633857 5.413307 6.002336 14.133691 4.724082 42 H 6.436467 3.235002 2.151232 12.924437 4.036313 43 H 3.358459 7.373760 8.691761 7.735969 5.867649 44 H 7.154983 2.103888 2.153148 11.962863 5.026273 45 H 4.110810 8.355713 9.949233 5.627052 7.179750 46 H 2.486427 5.845601 7.987480 5.644436 4.915672 47 H 5.855245 9.763609 11.502629 3.491002 8.978895 48 H 4.870107 7.741481 9.872640 3.493298 7.313681 11 12 13 14 15 11 C 0.000000 12 C 2.563218 0.000000 13 C 2.542147 2.550156 0.000000 14 C 1.539121 3.931482 3.094810 0.000000 15 C 1.512276 2.928893 3.900510 2.501646 0.000000 16 C 3.176468 3.132041 1.395621 3.840347 4.511754 17 C 3.587520 3.661281 1.399095 3.653709 4.951004 18 C 3.694237 4.489396 5.962078 4.305420 2.230579 19 C 4.454748 4.437202 2.456053 4.856250 5.847361 20 C 4.761369 4.832307 2.446516 4.703509 6.201020 21 C 4.949484 2.544949 3.692935 6.184334 5.466175 22 C 3.929894 4.616974 6.231023 4.777620 2.449531 23 C 5.083092 5.115224 2.797922 5.191625 6.548494 24 C 4.965083 5.618580 7.113286 5.363898 3.597459 25 C 5.705008 3.500550 4.340578 6.658159 6.191041 26 C 6.192197 6.760176 8.405840 6.632246 4.742521 27 C 5.260401 5.876712 7.150038 5.430426 4.145237 28 C 7.389552 7.893710 9.521753 7.715035 5.993643 29 C 6.625557 7.149405 8.429439 6.705658 5.531993 30 C 7.583490 8.071218 9.539791 7.754090 6.331576 31 C 8.959271 9.394765 10.844627 9.062415 7.742271 32 H 1.091339 2.839919 2.643201 2.146994 2.104177 33 H 2.801639 1.090266 3.482873 4.163662 2.588871 34 H 2.788924 1.087649 2.844747 4.266475 3.147398 35 H 2.177914 4.219064 3.569741 1.089105 2.774393 36 H 2.179324 4.270983 2.725964 1.091398 3.454677 37 H 2.166227 4.722052 4.032332 1.091949 2.718539 38 H 3.240058 2.427427 2.774376 3.808705 3.778074 39 H 3.784545 3.895935 2.135061 3.675609 4.991835 40 H 5.162242 5.120468 3.429919 5.627958 6.481363 41 H 5.641519 5.735559 3.428663 5.406644 7.057180 42 H 5.136943 2.883548 3.981558 6.455007 5.649391 43 H 4.960803 5.491643 7.227219 5.814332 3.506896 44 H 6.557031 4.483575 5.148209 7.383319 7.029952 45 H 6.371457 6.932492 8.660654 6.927960 4.868569 46 H 4.622080 5.282108 6.318572 4.689211 3.749029 47 H 8.322659 8.792930 10.498878 8.681837 6.885119 48 H 7.090729 7.578987 8.685860 7.040633 6.161887 16 17 18 19 20 16 C 0.000000 17 C 2.368590 0.000000 18 C 6.683532 6.885906 0.000000 19 C 1.385036 2.784734 8.040581 0.000000 20 C 2.755568 1.393013 8.216234 2.425317 0.000000 21 C 3.852624 4.378820 6.858496 4.631798 5.084301 22 C 6.685146 7.344279 1.372768 8.032275 8.604050 23 C 2.362349 2.383538 8.694298 1.384792 1.383774 24 C 7.970935 7.885830 1.474089 9.322156 9.251239 25 C 5.016698 4.472293 7.296703 5.716369 5.230067 26 C 9.178443 9.242842 2.513270 10.541994 10.603563 27 C 8.194451 7.694034 2.492681 9.500721 9.065577 28 C 10.384957 10.253646 3.785355 11.743135 11.628973 29 C 9.523433 8.876823 3.772703 10.814768 10.240031 30 C 10.547761 10.097169 4.284361 11.875129 11.471601 31 C 11.898222 11.323812 5.712643 13.213038 12.690556 32 H 2.755398 3.862380 4.311173 3.981326 4.829297 33 H 4.160171 4.514277 3.663310 5.495399 5.774488 34 H 2.920945 4.139623 4.816210 4.198330 5.139381 35 H 4.575971 3.869784 4.145407 5.591112 5.013415 36 H 3.376295 3.034210 5.372965 4.155412 3.869766 37 H 4.550841 4.654122 4.299111 5.509042 5.594638 38 H 4.065765 2.947577 4.992285 5.128560 4.272111 39 H 3.350607 1.081262 6.700069 3.865960 2.141752 40 H 2.152961 3.866404 8.680742 1.081729 3.409940 41 H 3.837752 2.164001 8.987270 3.400167 1.082239 42 H 3.768932 4.847367 7.128380 4.473568 5.429957 43 H 7.596701 8.378958 2.217090 8.931586 9.624328 44 H 5.910839 5.043464 8.002466 6.513435 5.715041 45 H 9.288411 9.619006 2.743301 10.651507 10.951923 46 H 7.448675 6.747587 2.687067 8.712020 8.108828 47 H 11.307746 11.277362 4.656408 12.673355 12.650505 48 H 9.871144 8.969985 4.638159 11.111551 10.303435 21 22 23 24 25 21 C 0.000000 22 C 6.899985 0.000000 23 C 5.169730 8.875191 0.000000 24 C 7.856885 2.540481 9.866726 0.000000 25 C 2.101028 7.699552 5.782526 7.994349 0.000000 26 C 8.910432 3.026588 11.163101 1.405401 9.123109 27 C 8.020162 3.782880 9.856557 1.404522 7.801467 28 C 9.951841 4.410417 12.283669 2.429547 9.952241 29 C 9.160934 4.963700 11.104936 2.429673 8.751876 30 C 10.072193 5.223843 12.265008 2.810371 9.789205 31 C 11.299703 6.627820 13.545201 4.238664 10.867445 32 H 5.001502 4.212809 4.846220 5.696502 6.107549 33 H 3.198916 3.860519 6.153554 4.696244 3.874094 34 H 2.650789 4.631945 5.131413 6.084576 4.152157 35 H 6.465231 4.911576 5.742228 4.955463 6.610049 36 H 6.225687 5.796743 4.333957 6.432752 6.691472 37 H 7.057833 4.634060 5.944269 5.362497 7.667418 38 H 3.717552 5.720450 5.173788 5.695013 3.198521 39 H 4.748253 7.348493 3.364467 7.533755 4.398489 40 H 5.143161 8.521644 2.160912 10.024803 6.460158 41 H 5.863805 9.477862 2.144365 9.928632 5.697170 42 H 1.078942 6.964874 5.242147 8.241177 3.157584 43 H 7.628261 1.078161 9.838900 2.947315 8.496389 44 H 3.143856 8.517956 6.396518 8.559883 1.079262 45 H 9.065719 2.728308 11.389257 2.164728 9.505089 46 H 7.415510 4.056188 8.968523 2.149267 7.086044 47 H 10.805305 5.065266 13.265140 3.409721 10.867539 48 H 9.482219 5.903725 11.272313 3.409931 8.845861 26 27 28 29 30 26 C 0.000000 27 C 2.414660 0.000000 28 C 1.385624 2.789871 0.000000 29 C 2.789319 1.387260 2.426687 0.000000 30 C 2.415115 2.415412 1.404343 1.402668 0.000000 31 C 3.720790 3.722080 2.454700 2.454458 1.428294 32 H 6.811049 6.166628 8.084174 7.547801 8.414170 33 H 5.788352 5.001503 6.893210 6.245348 7.097434 34 H 7.116277 6.548346 8.338949 7.859054 8.674851 35 H 6.286608 4.766109 7.235525 5.955988 7.100362 36 H 7.716439 6.429711 8.786420 7.676191 8.776068 37 H 6.509489 5.580275 7.614061 6.833422 7.762486 38 H 7.028512 5.355765 7.892762 6.441631 7.643345 39 H 8.922912 7.162702 9.827758 8.255288 9.536971 40 H 11.183667 10.312396 12.432602 11.652578 12.655303 41 H 11.307547 9.614461 12.262801 10.714628 11.999581 42 H 9.224983 8.565574 10.345452 9.760783 10.596577 43 H 2.917356 4.322745 4.251710 5.321018 5.298813 44 H 9.687330 8.218341 10.405930 9.048562 10.118271 45 H 1.082667 3.403077 2.127958 3.871852 3.388363 46 H 3.393663 1.081497 3.871353 2.142672 3.396282 47 H 2.144844 3.872631 1.082765 3.408148 2.159022 48 H 3.872212 2.146443 3.408345 1.082895 2.157312 31 32 33 34 35 31 C 0.000000 32 H 9.815656 0.000000 33 H 8.415287 3.264609 0.000000 34 H 10.036632 2.641820 1.772531 0.000000 35 H 8.344132 3.059137 4.286508 4.779261 0.000000 36 H 10.059858 2.491614 4.735122 4.561141 1.773383 37 H 9.073719 2.466459 4.860660 4.902450 1.771093 38 H 8.814043 4.056175 2.610309 3.477690 3.513668 39 H 10.695794 4.325960 4.558619 4.599894 3.575921 40 H 14.019227 4.506371 6.170906 4.679482 6.457784 41 H 13.158293 5.804391 6.625377 6.135448 5.569381 42 H 11.869463 4.962464 3.585219 2.553009 6.892116 43 H 6.631751 5.142062 4.700282 5.408961 5.965650 44 H 11.100636 7.042421 4.768349 5.203357 7.216759 45 H 4.580712 6.834685 5.982817 7.127285 6.742478 46 H 4.594434 5.617113 4.520129 6.055115 3.922117 47 H 2.677734 8.953853 7.776436 9.171350 8.249102 48 H 2.677575 8.081046 6.734920 8.385114 6.174453 36 37 38 39 40 36 H 0.000000 37 H 1.768430 0.000000 38 H 4.024669 4.838665 0.000000 39 H 3.194843 4.733240 2.460640 0.000000 40 H 4.953932 6.150384 6.104777 4.947627 0.000000 41 H 4.535446 6.298178 4.814688 2.487364 4.297956 42 H 6.479140 7.228413 4.541901 5.395019 4.771237 43 H 6.826820 5.591436 6.714260 8.406228 9.351609 44 H 7.390420 8.423603 3.728288 4.808096 7.291736 45 H 8.013011 6.712606 7.544167 9.410994 11.203733 46 H 5.619380 4.987316 4.451523 6.156789 9.578049 47 H 9.762974 8.519458 8.919317 10.879622 13.323459 48 H 7.931777 7.252343 6.530674 8.242060 12.007859 41 42 43 44 45 41 H 0.000000 42 H 6.298969 0.000000 43 H 10.518004 7.620738 0.000000 44 H 6.002254 4.171257 9.315704 0.000000 45 H 11.726466 9.258191 2.256538 10.150733 0.000000 46 H 8.609249 8.026893 4.801438 7.477306 4.297986 47 H 13.306880 11.150701 4.695990 11.328386 2.448050 48 H 10.676163 10.171347 6.340662 9.025534 4.954724 46 47 48 46 H 0.000000 47 H 4.954114 0.000000 48 H 2.471045 4.303656 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): 0.2703330 0.0616545 0.0586716 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 3073.5145392240 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= 0.000006 0.000009 -0.000014 Rot= 1.000000 -0.000026 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 3.77D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3306 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2515 1010. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82258335 A.U. after 9 cycles NFock= 9 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 0.000020073 0.000011258 0.000051854 2 9 0.000006722 -0.000005057 0.000015118 3 9 0.000040976 0.000007828 0.000006898 4 8 -0.000041039 -0.000006837 0.000013582 5 7 0.000018822 -0.000014930 -0.000037348 6 7 -0.000016376 0.000016092 -0.000010759 7 7 -0.000004010 0.000014742 0.000042138 8 7 -0.000012947 0.000018615 0.000030456 9 7 0.000025252 0.000028022 -0.000034259 10 6 0.000013145 0.000016170 -0.000048011 11 6 0.000002218 -0.000008548 0.000023057 12 6 -0.000012299 -0.000016575 0.000012731 13 6 0.000011582 -0.000005183 0.000073800 14 6 -0.000003941 0.000013636 0.000010538 15 6 0.000002560 -0.000005605 -0.000066243 16 6 0.000010334 0.000012460 -0.000049534 17 6 -0.000014348 0.000000985 -0.000015969 18 6 0.000024389 0.000011556 0.000015983 19 6 0.000011776 0.000003559 -0.000006158 20 6 0.000046011 0.000016976 -0.000006139 21 6 -0.000009271 0.000010958 0.000009473 22 6 -0.000012353 -0.000025335 -0.000026419 23 6 -0.000082497 -0.000022656 0.000011970 24 6 -0.000024887 0.000001316 -0.000000373 25 6 0.000003851 -0.000022566 -0.000039530 26 6 -0.000012884 -0.000003865 0.000010904 27 6 0.000005401 -0.000017269 0.000015985 28 6 0.000038528 0.000009138 -0.000006047 29 6 -0.000008229 0.000009263 -0.000021826 30 6 -0.000005973 0.000012781 -0.000011255 31 6 -0.000021714 -0.000043055 0.000053755 32 1 -0.000007993 0.000008965 -0.000009332 33 1 -0.000001178 0.000001062 0.000003387 34 1 0.000003711 -0.000007074 0.000003214 35 1 0.000002708 -0.000000985 -0.000009760 36 1 0.000002059 -0.000001046 0.000000078 37 1 0.000004491 -0.000000072 -0.000000776 38 1 0.000010500 -0.000012517 0.000008995 39 1 -0.000007714 -0.000001420 -0.000007125 40 1 0.000000738 -0.000000998 0.000002075 41 1 -0.000000319 0.000001827 -0.000000953 42 1 0.000007331 -0.000007022 -0.000001753 43 1 -0.000010209 -0.000008454 0.000001501 44 1 0.000000706 0.000000143 0.000004632 45 1 0.000006647 0.000007559 -0.000011939 46 1 -0.000003251 0.000003362 -0.000003298 47 1 -0.000006813 -0.000000212 -0.000004829 48 1 -0.000000286 -0.000000994 0.000007510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082497 RMS 0.000020277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049410 RMS 0.000010077 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= -1.48D-07 DEPred=-1.83D-07 R= 8.08D-01 Trust test= 8.08D-01 RLast= 3.98D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00144 0.00253 0.00340 0.00628 0.00761 Eigenvalues --- 0.00883 0.00984 0.01209 0.01486 0.01550 Eigenvalues --- 0.01613 0.01643 0.01755 0.01903 0.02038 Eigenvalues --- 0.02048 0.02106 0.02117 0.02130 0.02142 Eigenvalues --- 0.02151 0.02156 0.02159 0.02171 0.02189 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02357 0.02470 0.02479 0.02814 Eigenvalues --- 0.02957 0.03704 0.04718 0.04774 0.05072 Eigenvalues --- 0.05438 0.05491 0.05535 0.05639 0.05849 Eigenvalues --- 0.06954 0.07420 0.07883 0.09434 0.12950 Eigenvalues --- 0.14890 0.15921 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16023 0.16090 0.16115 0.17057 Eigenvalues --- 0.17444 0.18695 0.19331 0.21259 0.22047 Eigenvalues --- 0.22457 0.22924 0.23085 0.23646 0.23975 Eigenvalues --- 0.24089 0.24438 0.24731 0.24945 0.24990 Eigenvalues --- 0.24996 0.25021 0.25323 0.25419 0.26002 Eigenvalues --- 0.26386 0.26947 0.27397 0.28511 0.29641 Eigenvalues --- 0.30776 0.31203 0.32465 0.32657 0.34573 Eigenvalues --- 0.34682 0.34700 0.34834 0.35024 0.35212 Eigenvalues --- 0.35353 0.35620 0.35633 0.35686 0.35709 Eigenvalues --- 0.35790 0.35800 0.35928 0.36092 0.36246 Eigenvalues --- 0.36315 0.38092 0.41006 0.41171 0.41463 Eigenvalues --- 0.42251 0.42701 0.43631 0.45091 0.45454 Eigenvalues --- 0.45734 0.46460 0.46966 0.47215 0.47458 Eigenvalues --- 0.47555 0.48110 0.48601 0.49222 0.50229 Eigenvalues --- 0.51711 0.52074 0.53290 0.54165 0.59445 Eigenvalues --- 0.61527 0.65364 1.30552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.90257494D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27788 0.14550 -0.17405 -0.36789 0.01617 RFO-DIIS coefs: 0.06933 0.03043 -0.00823 0.00103 0.00982 Iteration 1 RMS(Cart)= 0.00118531 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33139 0.00004 0.00012 0.00005 0.00017 3.33156 R2 3.25437 -0.00002 0.00008 -0.00010 -0.00001 3.25436 R3 2.57990 0.00002 0.00003 0.00000 0.00003 2.57994 R4 2.56304 -0.00004 -0.00021 0.00004 -0.00017 2.56287 R5 2.68049 -0.00004 -0.00006 -0.00003 -0.00009 2.68040 R6 1.84160 -0.00002 0.00000 -0.00002 -0.00002 1.84158 R7 2.57210 -0.00002 -0.00007 0.00001 -0.00006 2.57204 R8 2.75818 0.00000 -0.00007 0.00006 -0.00001 2.75817 R9 2.54295 0.00001 0.00014 -0.00005 0.00008 2.54303 R10 2.45108 -0.00000 -0.00006 0.00003 -0.00003 2.45106 R11 2.61329 0.00002 0.00000 0.00003 0.00003 2.61332 R12 2.50200 -0.00001 0.00003 -0.00002 0.00001 2.50200 R13 2.50534 0.00001 -0.00013 0.00010 -0.00003 2.50531 R14 2.56603 0.00003 -0.00003 0.00004 0.00002 2.56605 R15 2.18611 0.00004 -0.00001 0.00003 0.00002 2.18613 R16 2.97189 -0.00001 0.00018 -0.00011 0.00006 2.97196 R17 2.93636 -0.00001 0.00003 -0.00003 0.00000 2.93636 R18 2.91755 -0.00003 0.00021 -0.00026 -0.00005 2.91750 R19 2.90852 -0.00001 0.00006 -0.00008 -0.00002 2.90850 R20 2.85779 -0.00001 0.00000 -0.00000 -0.00000 2.85778 R21 2.06233 -0.00001 -0.00004 0.00001 -0.00003 2.06230 R22 2.06030 -0.00000 0.00001 -0.00001 -0.00000 2.06030 R23 2.05536 0.00000 -0.00004 0.00004 -0.00000 2.05536 R24 2.63734 -0.00004 0.00005 -0.00011 -0.00006 2.63728 R25 2.64391 0.00002 0.00004 0.00000 0.00004 2.64395 R26 2.05811 0.00001 -0.00000 0.00001 0.00001 2.05812 R27 2.06244 -0.00000 -0.00004 0.00002 -0.00002 2.06242 R28 2.06349 0.00000 -0.00002 0.00002 -0.00000 2.06348 R29 2.61734 0.00000 -0.00007 0.00003 -0.00004 2.61730 R30 2.63241 -0.00002 -0.00004 -0.00001 -0.00005 2.63236 R31 2.04329 0.00000 -0.00001 0.00001 -0.00000 2.04329 R32 2.59416 -0.00001 -0.00002 0.00001 -0.00002 2.59414 R33 2.78562 -0.00001 0.00007 -0.00006 0.00002 2.78564 R34 2.61688 -0.00000 0.00008 -0.00003 0.00006 2.61693 R35 2.04417 0.00000 0.00001 -0.00001 0.00001 2.04418 R36 2.61495 0.00003 0.00002 0.00004 0.00006 2.61501 R37 2.04514 0.00000 0.00003 -0.00001 0.00002 2.04515 R38 2.03891 -0.00000 -0.00001 -0.00000 -0.00002 2.03889 R39 2.03743 -0.00000 0.00001 -0.00002 -0.00001 2.03742 R40 2.65582 0.00001 0.00001 0.00002 0.00003 2.65585 R41 2.65416 -0.00001 0.00011 -0.00008 0.00004 2.65420 R42 2.03951 -0.00000 -0.00002 0.00001 -0.00001 2.03950 R43 2.61845 0.00002 -0.00004 0.00006 0.00002 2.61847 R44 2.04594 -0.00001 -0.00000 -0.00003 -0.00003 2.04591 R45 2.62154 0.00000 -0.00006 0.00004 -0.00002 2.62152 R46 2.04373 0.00000 -0.00004 0.00003 -0.00001 2.04372 R47 2.65382 -0.00001 0.00005 -0.00004 0.00001 2.65384 R48 2.04613 -0.00001 0.00001 -0.00003 -0.00001 2.04612 R49 2.65066 0.00001 0.00001 0.00001 0.00002 2.65068 R50 2.04638 -0.00001 0.00003 -0.00003 -0.00001 2.04637 R51 2.69908 -0.00001 -0.00004 -0.00000 -0.00004 2.69904 A1 1.55871 -0.00001 -0.00004 -0.00001 -0.00004 1.55867 A2 1.88950 -0.00000 -0.00004 -0.00003 -0.00007 1.88943 A3 2.10522 0.00001 0.00003 0.00009 0.00012 2.10534 A4 1.90551 -0.00001 0.00005 -0.00010 -0.00006 1.90545 A5 2.27246 -0.00000 -0.00007 0.00001 -0.00006 2.27240 A6 1.96588 -0.00001 0.00005 -0.00005 0.00000 1.96588 A7 1.79766 0.00002 -0.00012 0.00018 0.00005 1.79771 A8 1.79851 -0.00001 -0.00005 0.00004 -0.00002 1.79849 A9 1.87094 0.00000 -0.00013 0.00016 0.00003 1.87097 A10 1.90215 0.00001 -0.00011 0.00023 0.00011 1.90226 A11 1.92561 -0.00001 0.00020 -0.00017 0.00002 1.92563 A12 1.92221 -0.00001 -0.00012 0.00005 -0.00007 1.92214 A13 1.90778 0.00001 0.00004 -0.00009 -0.00005 1.90773 A14 1.93414 -0.00000 0.00012 -0.00016 -0.00004 1.93410 A15 1.94917 0.00001 0.00008 -0.00004 0.00004 1.94920 A16 1.98205 -0.00000 -0.00011 0.00011 -0.00000 1.98204 A17 1.85362 -0.00001 -0.00006 -0.00007 -0.00013 1.85349 A18 1.92220 -0.00001 -0.00008 0.00002 -0.00005 1.92214 A19 1.88858 0.00000 0.00016 -0.00009 0.00007 1.88864 A20 1.86259 0.00001 0.00003 0.00006 0.00009 1.86268 A21 1.96120 -0.00001 -0.00003 -0.00002 -0.00005 1.96115 A22 1.88659 0.00000 0.00013 -0.00005 0.00009 1.88667 A23 1.87191 0.00001 -0.00012 0.00010 -0.00002 1.87189 A24 1.89617 0.00000 -0.00009 0.00004 -0.00005 1.89612 A25 1.94486 0.00000 0.00006 -0.00004 0.00002 1.94488 A26 1.90155 -0.00000 0.00005 -0.00004 0.00002 1.90157 A27 2.15160 0.00002 0.00010 -0.00004 0.00006 2.15166 A28 2.10893 -0.00001 -0.00004 -0.00000 -0.00004 2.10889 A29 2.02261 -0.00000 -0.00006 0.00004 -0.00002 2.02259 A30 1.93311 0.00001 -0.00002 0.00005 0.00003 1.93314 A31 1.93268 0.00000 0.00004 -0.00003 0.00001 1.93269 A32 1.91406 -0.00000 -0.00007 0.00000 -0.00007 1.91400 A33 1.89957 -0.00000 0.00004 -0.00002 0.00002 1.89959 A34 1.89526 -0.00000 0.00003 -0.00002 0.00001 1.89527 A35 1.88818 0.00000 -0.00002 0.00002 -0.00001 1.88817 A36 1.97698 -0.00000 -0.00001 0.00001 -0.00000 1.97698 A37 2.10139 -0.00002 0.00014 -0.00012 0.00003 2.10142 A38 2.20415 0.00002 -0.00013 0.00011 -0.00003 2.20413 A39 2.08498 -0.00001 0.00005 -0.00007 -0.00002 2.08496 A40 2.03266 -0.00000 -0.00007 0.00007 0.00000 2.03266 A41 2.16555 0.00001 0.00002 -0.00000 0.00002 2.16556 A42 2.13594 0.00000 0.00003 -0.00003 0.00001 2.13595 A43 2.06379 0.00001 -0.00008 0.00010 0.00002 2.06381 A44 2.08342 -0.00001 0.00004 -0.00008 -0.00003 2.08339 A45 1.99645 -0.00000 -0.00001 0.00001 -0.00000 1.99645 A46 2.08219 -0.00001 0.00006 -0.00006 -0.00000 2.08218 A47 2.20455 0.00001 -0.00005 0.00006 0.00001 2.20455 A48 2.04298 0.00001 0.00005 -0.00000 0.00005 2.04303 A49 2.11321 -0.00000 0.00004 -0.00003 0.00001 2.11321 A50 2.12700 -0.00000 -0.00009 0.00003 -0.00006 2.12694 A51 2.06420 0.00001 0.00004 0.00000 0.00004 2.06424 A52 2.11893 -0.00000 0.00005 -0.00004 0.00001 2.11894 A53 2.10005 -0.00000 -0.00009 0.00004 -0.00005 2.10000 A54 1.92622 0.00001 0.00000 0.00004 0.00004 1.92625 A55 2.14724 -0.00001 0.00000 -0.00008 -0.00008 2.14717 A56 2.20972 0.00001 -0.00000 0.00004 0.00004 2.20975 A57 1.92671 0.00002 0.00002 0.00004 0.00005 1.92676 A58 2.10252 -0.00002 0.00002 -0.00010 -0.00008 2.10244 A59 2.25395 0.00000 -0.00003 0.00006 0.00003 2.25398 A60 2.06564 0.00001 0.00004 0.00002 0.00006 2.06570 A61 2.08245 0.00001 0.00004 -0.00000 0.00004 2.08249 A62 2.13509 -0.00002 -0.00008 -0.00001 -0.00010 2.13499 A63 2.12157 0.00002 -0.00009 0.00012 0.00003 2.12161 A64 2.09368 -0.00001 0.00003 -0.00007 -0.00003 2.09365 A65 2.06793 -0.00001 0.00005 -0.00005 0.00000 2.06793 A66 1.99687 -0.00000 0.00013 -0.00015 -0.00002 1.99686 A67 2.12688 0.00000 -0.00011 0.00009 -0.00002 2.12686 A68 2.15943 0.00000 -0.00002 0.00005 0.00003 2.15947 A69 2.11235 0.00000 -0.00002 0.00003 0.00000 2.11235 A70 2.10091 0.00000 0.00003 0.00002 0.00005 2.10096 A71 2.06990 -0.00001 -0.00001 -0.00004 -0.00005 2.06985 A72 2.11158 0.00001 -0.00004 0.00005 0.00001 2.11159 A73 2.07852 -0.00000 -0.00003 -0.00000 -0.00003 2.07849 A74 2.09309 -0.00001 0.00007 -0.00005 0.00002 2.09311 A75 2.09284 -0.00001 -0.00003 -0.00000 -0.00004 2.09281 A76 2.09737 0.00000 0.00001 -0.00000 0.00001 2.09738 A77 2.09297 0.00000 0.00002 0.00000 0.00002 2.09299 A78 2.09332 -0.00000 -0.00003 0.00000 -0.00003 2.09330 A79 2.09740 0.00000 0.00001 0.00001 0.00002 2.09741 A80 2.09246 0.00000 0.00002 -0.00001 0.00001 2.09247 A81 2.08835 0.00000 0.00007 -0.00002 0.00005 2.08839 A82 2.09657 -0.00001 -0.00005 0.00001 -0.00004 2.09652 A83 2.09827 0.00001 -0.00002 0.00001 -0.00000 2.09827 A84 3.14043 0.00005 -0.00000 0.00081 0.00081 3.14124 A85 3.14136 -0.00002 0.00017 -0.00094 -0.00077 3.14059 D1 0.00915 -0.00001 0.00003 -0.00020 -0.00016 0.00899 D2 3.11400 -0.00001 -0.00007 -0.00007 -0.00014 3.11387 D3 -0.00614 0.00001 -0.00010 0.00032 0.00022 -0.00592 D4 3.13229 0.00000 0.00014 0.00007 0.00020 3.13249 D5 -2.77276 0.00001 -0.00080 0.00019 -0.00062 -2.77337 D6 -0.69269 0.00000 -0.00108 0.00046 -0.00062 -0.69331 D7 1.43467 0.00000 -0.00088 0.00030 -0.00058 1.43409 D8 3.14119 -0.00001 0.00053 -0.00013 0.00040 3.14159 D9 -0.00294 -0.00001 -0.00011 0.00003 -0.00008 -0.00303 D10 -1.00839 -0.00000 0.00051 0.00003 0.00054 -1.00786 D11 1.08382 -0.00000 0.00047 0.00003 0.00050 1.08432 D12 3.13172 0.00000 0.00054 0.00002 0.00056 3.13228 D13 2.13635 0.00000 0.00130 -0.00017 0.00113 2.13748 D14 -2.05463 0.00000 0.00126 -0.00016 0.00110 -2.05353 D15 -0.00672 0.00000 0.00133 -0.00018 0.00115 -0.00557 D16 -0.00060 0.00000 0.00015 -0.00015 -0.00000 -0.00060 D17 -3.13717 0.00000 0.00006 -0.00004 0.00002 -3.13715 D18 3.13813 0.00000 -0.00057 0.00003 -0.00054 3.13758 D19 0.00155 0.00000 -0.00066 0.00014 -0.00052 0.00103 D20 -0.00947 0.00001 0.00004 0.00001 0.00006 -0.00941 D21 -3.11175 0.00000 0.00014 -0.00012 0.00003 -3.11172 D22 0.00467 0.00000 -0.00013 0.00025 0.00012 0.00480 D23 -3.13426 -0.00000 -0.00008 0.00007 -0.00002 -3.13428 D24 0.00564 0.00001 0.00004 0.00011 0.00015 0.00578 D25 -3.13911 -0.00000 0.00013 -0.00012 0.00002 -3.13909 D26 0.00377 0.00000 -0.00012 0.00020 0.00009 0.00385 D27 3.14012 0.00000 -0.00002 0.00008 0.00006 3.14019 D28 -0.00602 -0.00001 0.00005 -0.00020 -0.00015 -0.00616 D29 3.13880 0.00000 -0.00005 0.00004 -0.00001 3.13878 D30 -0.91624 0.00001 0.00003 0.00009 0.00013 -0.91611 D31 1.27019 0.00000 -0.00010 0.00018 0.00009 1.27028 D32 -2.97143 0.00001 -0.00016 0.00027 0.00011 -2.97133 D33 -2.98334 -0.00000 0.00031 -0.00030 0.00001 -2.98333 D34 -0.79691 -0.00001 0.00018 -0.00021 -0.00003 -0.79694 D35 1.24465 -0.00000 0.00011 -0.00012 -0.00001 1.24464 D36 1.17098 0.00000 0.00021 -0.00007 0.00014 1.17113 D37 -2.92577 0.00000 0.00008 0.00002 0.00010 -2.92567 D38 -0.88421 0.00000 0.00002 0.00011 0.00013 -0.88409 D39 1.14387 -0.00000 0.00060 -0.00032 0.00028 1.14415 D40 -0.94277 -0.00000 0.00051 -0.00027 0.00024 -0.94253 D41 -3.03789 -0.00000 0.00047 -0.00023 0.00023 -3.03766 D42 -3.09148 -0.00000 0.00031 0.00003 0.00034 -3.09114 D43 1.10507 0.00000 0.00022 0.00008 0.00030 1.10537 D44 -0.99005 0.00000 0.00018 0.00012 0.00030 -0.98975 D45 -0.97831 -0.00000 0.00036 -0.00015 0.00020 -0.97811 D46 -3.06495 0.00000 0.00027 -0.00011 0.00016 -3.06479 D47 1.12311 0.00000 0.00022 -0.00007 0.00016 1.12327 D48 -3.10114 -0.00000 0.00045 -0.00020 0.00025 -3.10090 D49 0.05123 -0.00000 0.00035 -0.00003 0.00032 0.05155 D50 1.12887 -0.00001 0.00046 -0.00024 0.00023 1.12909 D51 -2.00195 -0.00001 0.00036 -0.00007 0.00030 -2.00165 D52 -0.99280 0.00001 0.00051 -0.00013 0.00038 -0.99242 D53 2.15957 0.00001 0.00041 0.00004 0.00045 2.16002 D54 1.12912 0.00000 0.00011 -0.00031 -0.00020 1.12893 D55 -0.98001 -0.00000 0.00005 -0.00030 -0.00025 -0.98026 D56 -3.06251 -0.00000 0.00010 -0.00031 -0.00021 -3.06272 D57 -1.09009 0.00000 0.00026 -0.00044 -0.00018 -1.09027 D58 3.08397 0.00000 0.00020 -0.00044 -0.00024 3.08373 D59 1.00147 0.00000 0.00025 -0.00044 -0.00020 1.00127 D60 -3.11998 -0.00000 0.00017 -0.00047 -0.00030 -3.12027 D61 1.05408 -0.00001 0.00011 -0.00047 -0.00036 1.05373 D62 -1.02842 -0.00000 0.00016 -0.00047 -0.00031 -1.02873 D63 1.92047 -0.00001 -0.00022 -0.00000 -0.00023 1.92025 D64 -1.26299 -0.00000 -0.00033 0.00014 -0.00020 -1.26319 D65 -2.16194 -0.00000 -0.00027 0.00005 -0.00022 -2.16216 D66 0.93778 0.00000 -0.00038 0.00019 -0.00019 0.93759 D67 -0.11585 0.00000 -0.00010 -0.00001 -0.00012 -0.11596 D68 2.98387 0.00001 -0.00021 0.00013 -0.00009 2.98379 D69 0.00775 -0.00000 -0.00000 0.00002 0.00002 0.00777 D70 -3.13459 0.00000 0.00003 0.00004 0.00006 -3.13453 D71 3.13906 -0.00000 0.00009 -0.00014 -0.00005 3.13901 D72 -0.00329 -0.00000 0.00012 -0.00013 -0.00000 -0.00329 D73 3.13460 0.00000 -0.00002 -0.00001 -0.00003 3.13457 D74 0.00226 0.00000 -0.00003 0.00001 -0.00002 0.00224 D75 0.00303 0.00000 -0.00011 0.00015 0.00004 0.00306 D76 -3.12931 0.00000 -0.00013 0.00017 0.00004 -3.12927 D77 -3.14077 0.00000 -0.00003 0.00006 0.00002 -3.14074 D78 0.00140 0.00000 0.00000 0.00003 0.00003 0.00143 D79 0.00156 0.00000 -0.00006 0.00004 -0.00002 0.00154 D80 -3.13946 -0.00000 -0.00003 0.00002 -0.00001 -3.13947 D81 -0.00113 -0.00000 0.00005 -0.00009 -0.00004 -0.00117 D82 -3.14042 0.00000 0.00005 -0.00004 0.00001 -3.14041 D83 3.13111 -0.00000 0.00006 -0.00011 -0.00005 3.13106 D84 -0.00819 -0.00000 0.00006 -0.00006 0.00001 -0.00818 D85 0.00237 -0.00001 0.00015 -0.00039 -0.00024 0.00213 D86 -3.13571 -0.00000 -0.00011 -0.00011 -0.00022 -3.13593 D87 3.14108 -0.00001 0.00010 -0.00019 -0.00009 3.14099 D88 0.00301 0.00000 -0.00016 0.00009 -0.00008 0.00293 D89 -3.03372 -0.00001 -0.00132 -0.00038 -0.00170 -3.03542 D90 0.10902 -0.00001 -0.00132 -0.00046 -0.00178 0.10724 D91 0.11088 -0.00001 -0.00127 -0.00058 -0.00185 0.10903 D92 -3.02956 -0.00001 -0.00127 -0.00067 -0.00194 -3.03150 D93 -3.14144 -0.00000 -0.00003 -0.00001 -0.00004 -3.14148 D94 0.00059 0.00000 -0.00001 0.00003 0.00002 0.00061 D95 -0.00042 -0.00000 -0.00006 0.00001 -0.00005 -0.00047 D96 -3.14157 0.00000 -0.00004 0.00005 0.00001 -3.14157 D97 3.14125 0.00000 0.00003 0.00004 0.00007 3.14132 D98 -0.00079 0.00000 0.00002 -0.00000 0.00001 -0.00078 D99 -0.00261 -0.00000 0.00004 -0.00002 0.00002 -0.00259 D100 3.13853 -0.00000 0.00002 -0.00006 -0.00004 3.13850 D101 -3.13608 -0.00000 -0.00006 -0.00007 -0.00013 -3.13621 D102 0.01262 -0.00000 -0.00014 -0.00010 -0.00024 0.01238 D103 0.00438 -0.00000 -0.00007 0.00002 -0.00005 0.00433 D104 -3.13011 -0.00000 -0.00014 -0.00002 -0.00015 -3.13026 D105 3.13702 0.00000 0.00005 0.00007 0.00011 3.13713 D106 -0.00328 0.00000 0.00002 0.00009 0.00012 -0.00316 D107 -0.00346 0.00000 0.00005 -0.00002 0.00003 -0.00343 D108 3.13943 0.00000 0.00002 0.00001 0.00003 3.13946 D109 -0.00238 -0.00000 0.00005 -0.00003 0.00002 -0.00236 D110 -3.14027 0.00000 -0.00001 0.00000 -0.00001 -3.14028 D111 3.13224 0.00000 0.00012 0.00000 0.00012 3.13236 D112 -0.00566 0.00000 0.00006 0.00004 0.00009 -0.00556 D113 0.00055 0.00000 -0.00002 0.00004 0.00002 0.00057 D114 -3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D115 3.14084 0.00000 0.00001 0.00001 0.00001 3.14085 D116 0.00037 -0.00000 0.00003 -0.00004 -0.00002 0.00035 D117 -0.00063 0.00000 -0.00002 0.00005 0.00003 -0.00060 D118 3.14154 0.00000 -0.00005 0.00008 0.00003 3.14157 D119 3.13728 0.00000 0.00004 0.00001 0.00006 3.13734 D120 -0.00374 0.00000 0.00002 0.00004 0.00006 -0.00368 D121 0.00153 -0.00000 0.00000 -0.00005 -0.00005 0.00149 D122 -3.14063 -0.00000 0.00003 -0.00008 -0.00005 -3.14068 D123 -3.14119 -0.00000 -0.00002 -0.00000 -0.00002 -3.14120 D124 -0.00017 -0.00000 0.00001 -0.00003 -0.00002 -0.00018 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007528 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-1.267820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747224 -1.701000 2.557261 2 9 0 -3.578028 -1.131705 1.756266 3 9 0 -7.061526 -1.206550 -1.386132 4 8 0 -0.920927 0.293716 -1.311104 5 7 0 -2.138619 2.082166 0.701413 6 7 0 1.561021 -1.013506 0.220072 7 7 0 -1.827862 2.805763 -0.408693 8 7 0 -3.451811 3.837633 0.766451 9 7 0 8.711682 0.920881 -1.612613 10 6 0 -1.587862 -0.202978 -0.162032 11 6 0 -0.888072 -1.554600 0.233910 12 6 0 -1.446968 0.829790 0.990360 13 6 0 -3.074723 -0.471790 -0.479101 14 6 0 -0.808622 -2.524405 -0.958577 15 6 0 0.482229 -1.369195 0.846180 16 6 0 -3.991615 -0.920880 0.472371 17 6 0 -3.577736 -0.283861 -1.771072 18 6 0 2.666834 -0.966989 1.049201 19 6 0 -5.326505 -1.174892 0.204385 20 6 0 -4.911066 -0.524334 -2.094810 21 6 0 -3.108651 2.716490 1.385242 22 6 0 2.411488 -1.307606 2.354285 23 6 0 -5.759058 -0.966094 -1.094474 24 6 0 3.971616 -0.569798 0.489960 25 6 0 -2.644669 3.844461 -0.325497 26 6 0 5.148451 -0.627111 1.256098 27 6 0 4.057972 -0.119967 -0.837794 28 6 0 6.368250 -0.245040 0.721226 29 6 0 5.273925 0.264077 -1.384076 30 6 0 6.440227 0.205200 -0.607044 31 6 0 7.695177 0.600174 -1.162975 32 1 0 -1.516291 -2.009093 1.001874 33 1 0 -0.388989 1.051978 1.131745 34 1 0 -1.854425 0.443796 1.922009 35 1 0 -0.171470 -2.119576 -1.743631 36 1 0 -1.801422 -2.711029 -1.371667 37 1 0 -0.391733 -3.478383 -0.629216 38 1 0 -1.093177 1.250816 -1.374211 39 1 0 -2.897353 0.052345 -2.541250 40 1 0 -5.995958 -1.520438 0.980644 41 1 0 -5.283189 -0.374689 -3.099993 42 1 0 -3.521643 2.338205 2.307433 43 1 0 3.088594 -1.347008 3.192376 44 1 0 -2.652333 4.624345 -1.071501 45 1 0 5.118846 -0.979020 2.279530 46 1 0 3.158729 -0.073847 -1.436844 47 1 0 7.266510 -0.295951 1.323640 48 1 0 5.325128 0.610317 -2.408844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435481 0.000000 3 F 8.761929 4.692017 0.000000 4 O 4.661101 4.301252 6.321660 0.000000 5 N 5.107310 3.676083 6.277620 2.954920 0.000000 6 N 2.568534 5.365043 8.772997 3.195841 4.847909 7 N 5.978199 4.822218 6.666730 2.819088 1.361064 8 N 7.177419 5.068529 6.565626 4.825034 2.193254 9 N 9.364545 12.907340 15.917643 9.657712 11.154924 10 C 3.884746 2.916018 5.697945 1.418405 2.504148 11 C 2.844922 3.119658 6.391964 2.409237 3.874080 12 C 3.697912 2.995912 6.427881 2.420916 1.459561 13 C 5.033659 2.384464 4.154176 2.432502 2.965231 14 C 3.931891 4.120631 6.404558 2.842305 5.073950 15 C 1.762984 4.167774 7.868793 3.063984 4.336093 16 C 5.235642 1.365243 3.599999 3.753019 3.536148 17 C 6.280766 3.627803 3.624408 2.757498 3.712455 18 C 2.549102 6.286921 10.031412 4.475762 5.701814 19 C 6.534753 2.338241 2.353942 4.884939 4.584548 20 C 7.419067 4.120277 2.364767 4.147844 4.722200 21 C 5.979600 3.894429 6.220610 4.233940 1.345716 22 C 1.722131 6.021866 10.185231 5.206179 5.909824 23 C 7.497130 3.593193 1.356210 5.004155 5.062083 24 C 3.993752 7.675701 11.209612 5.284549 6.664278 25 C 7.111073 5.474223 6.793106 4.068230 2.101502 26 C 4.713498 8.755354 12.506025 6.654006 7.794181 27 C 4.998712 8.127808 11.185910 5.018425 6.753984 28 C 6.089892 10.039220 13.628072 7.586352 8.819473 29 C 6.315591 9.495632 12.422806 6.195353 7.912049 30 C 6.786510 10.379691 13.597697 7.395278 8.878720 31 C 8.210336 11.773127 14.868569 8.622825 10.118093 32 H 2.763630 2.364249 6.090671 3.317718 4.149213 33 H 3.301813 3.915158 7.480869 2.612552 2.075495 34 H 3.431075 2.341043 6.386027 3.368525 2.062735 35 H 4.417791 4.982952 6.959476 2.563736 5.244288 36 H 4.790849 3.928684 5.471047 3.131682 5.233172 37 H 3.822296 4.620595 7.086628 3.869593 5.978453 38 H 5.249453 4.653039 6.454454 0.974522 2.468260 39 H 6.507839 4.509316 4.501050 2.340465 3.900091 40 H 6.927397 2.568869 2.614496 5.856552 5.285432 41 H 8.374336 5.202298 2.606108 4.761955 5.511365 42 H 5.882246 3.513865 6.224026 4.902802 2.134856 43 H 2.451672 6.822947 11.135861 6.248965 6.729628 44 H 8.045799 6.479605 7.317056 4.670066 3.141623 45 H 4.439535 8.713939 12.722041 7.140824 8.033188 46 H 4.941241 7.529868 10.282957 4.098111 6.105935 47 H 6.782115 10.885296 14.610431 8.621120 9.721063 48 H 7.138739 9.982433 12.560898 6.349683 8.218732 6 7 8 9 10 6 N 0.000000 7 N 5.144579 0.000000 8 N 6.997183 2.254534 0.000000 9 N 7.631024 10.774237 12.732554 0.000000 10 C 3.273901 3.028361 4.545649 10.461733 0.000000 11 C 2.508193 4.506541 5.994375 10.084291 1.572691 12 C 3.610968 2.450898 3.621691 10.487227 1.553857 13 C 4.719367 3.507417 4.501635 11.922404 1.543874 14 C 3.047497 5.454532 7.101951 10.145636 2.575019 15 C 1.297043 4.933711 6.526414 8.888983 2.581052 16 C 5.559137 4.398405 4.798053 13.004345 2.587640 17 C 5.559124 3.803145 4.841652 12.349344 2.560302 18 C 1.382911 6.046603 7.784739 6.869460 4.489236 19 C 6.889434 5.334977 5.381059 14.309592 3.880248 20 C 6.891000 4.841352 5.416917 13.707678 3.857795 21 C 6.089034 2.206035 1.325754 12.326054 3.637328 22 C 2.316172 6.521192 7.960715 7.771413 4.852511 23 C 7.437328 5.491039 5.644664 14.602447 4.341736 24 C 2.465904 6.770224 8.637659 5.395476 5.609585 25 C 6.448668 1.324004 1.357894 11.797062 4.186326 26 C 3.753972 7.951421 9.702484 4.829327 6.897021 27 C 2.855216 6.586887 8.639042 4.831224 5.686738 28 C 4.893991 8.818184 10.635030 3.506829 8.005101 29 C 4.241599 7.605716 9.671273 3.507391 6.985388 30 C 5.096667 8.669693 10.627016 2.585125 8.050768 31 C 6.491891 9.804175 11.766867 1.156853 9.371327 32 H 3.327500 5.026889 6.163267 10.955899 2.149848 33 H 2.983273 2.742091 4.156222 9.506361 2.164734 34 H 4.084800 3.318397 3.924931 11.151850 2.198318 35 H 2.842718 5.365134 7.249102 9.389991 2.860239 36 H 4.089162 5.600269 7.083806 11.125384 2.792695 37 H 3.257323 6.449930 8.052084 10.158383 3.518133 38 H 3.835839 1.972270 4.103317 9.813305 1.956427 39 H 5.351452 3.643202 5.057342 11.678459 2.727752 40 H 7.612055 6.165979 5.935275 15.132735 4.740540 41 H 7.633750 5.412731 6.003915 14.133195 4.724038 42 H 6.436189 3.234941 2.151229 12.924001 4.036754 43 H 3.358466 7.374601 8.691519 7.736301 5.867716 44 H 7.155828 2.103878 2.153171 11.964501 5.026259 45 H 4.111043 8.355111 9.947146 5.627332 7.179373 46 H 2.486162 5.849389 7.990834 5.644082 4.916498 47 H 5.855370 9.763669 11.501278 3.491530 8.978629 48 H 4.869959 7.745054 9.875866 3.492732 7.314304 11 12 13 14 15 11 C 0.000000 12 C 2.563181 0.000000 13 C 2.542106 2.550100 0.000000 14 C 1.539111 3.931472 3.094889 0.000000 15 C 1.512275 2.928844 3.900463 2.501590 0.000000 16 C 3.176546 3.131834 1.395590 3.840619 4.511762 17 C 3.587342 3.661406 1.399118 3.653516 4.950886 18 C 3.694232 4.489460 5.962081 4.305289 2.230581 19 C 4.454743 4.437038 2.456018 4.856432 5.847310 20 C 4.761184 4.832381 2.446515 4.703336 6.200875 21 C 4.949621 2.544947 3.693516 6.184708 5.466062 22 C 3.929897 4.616973 6.230985 4.777527 2.449534 23 C 5.083055 5.115257 2.797978 5.191688 6.548457 24 C 4.965075 5.618746 7.113337 5.363713 3.597465 25 C 5.705123 3.500601 4.340341 6.658402 6.191327 26 C 6.192311 6.759640 8.405690 6.632588 4.742610 27 C 5.260236 5.877802 7.150369 5.429516 4.145152 28 C 7.389631 7.893373 9.521656 7.715227 5.993712 29 C 6.625381 7.150411 8.429733 6.704779 5.531905 30 C 7.583408 8.071535 9.539862 7.753717 6.331535 31 C 8.959158 9.395127 10.844701 9.061974 7.742206 32 H 1.091325 2.839752 2.642970 2.147024 2.104232 33 H 2.801686 1.090265 3.482795 4.163659 2.588948 34 H 2.788746 1.087649 2.844776 4.266345 3.147109 35 H 2.177932 4.219048 3.569750 1.089110 2.774440 36 H 2.179316 4.271090 2.726199 1.091387 3.454624 37 H 2.166167 4.721960 4.032440 1.091947 2.718322 38 H 3.240136 2.427680 2.774007 3.808677 3.778425 39 H 3.784309 3.896191 2.135096 3.675227 4.991696 40 H 5.162293 5.120251 3.429888 5.628231 6.481347 41 H 5.641290 5.735708 3.428678 5.406357 7.057008 42 H 5.137035 2.883448 3.982535 6.455408 5.648988 43 H 4.960795 5.491689 7.227186 5.814203 3.506888 44 H 6.557139 4.483617 5.147809 7.383539 7.030327 45 H 6.371728 6.931354 8.660363 6.928811 4.868773 46 H 4.621759 5.283970 6.319142 4.687627 3.748838 47 H 8.322796 8.792217 10.498662 8.682297 6.885223 48 H 7.090478 7.580505 8.686332 7.039364 6.161763 16 17 18 19 20 16 C 0.000000 17 C 2.368570 0.000000 18 C 6.683548 6.885874 0.000000 19 C 1.385016 2.784701 8.040548 0.000000 20 C 2.755551 1.392984 8.216163 2.425307 0.000000 21 C 3.852716 4.380008 6.858365 4.632079 5.085509 22 C 6.685125 7.344210 1.372758 8.032199 8.603939 23 C 2.362393 2.383568 8.694309 1.384822 1.383805 24 C 7.970986 7.885856 1.474098 9.322164 9.251224 25 C 5.015907 4.472509 7.297390 5.715498 5.230047 26 C 9.178308 9.242722 2.513313 10.541862 10.603445 27 C 8.194745 7.694277 2.492682 9.500916 9.065719 28 C 10.384869 10.253570 3.785400 11.743042 11.628888 29 C 9.523694 8.877043 3.772702 10.814941 10.240155 30 C 10.547821 10.097214 4.284352 11.875144 11.471597 31 C 11.898281 11.323863 5.712614 13.213052 12.690556 32 H 2.755324 3.862021 4.311237 3.981156 4.828919 33 H 4.160031 4.514301 3.663482 5.495271 5.774478 34 H 2.920852 4.139823 4.816004 4.198300 5.139569 35 H 4.576139 3.869528 4.145400 5.591205 5.013173 36 H 3.376693 3.034132 5.372857 4.155703 3.869685 37 H 4.551205 4.653969 4.298723 5.509350 5.594529 38 H 4.065350 2.947162 4.992922 5.128068 4.271615 39 H 3.350595 1.081262 6.700041 3.865927 2.141707 40 H 2.152952 3.866376 8.680724 1.081734 3.409931 41 H 3.837743 2.163990 8.987185 3.400164 1.082248 42 H 3.769611 4.848978 7.127742 4.474617 5.431793 43 H 7.596668 8.378904 2.217091 8.931494 9.624224 44 H 5.909884 5.043436 8.003370 6.512313 5.714711 45 H 9.288149 9.618792 2.743395 10.651288 10.951746 46 H 7.449161 6.748020 2.687021 8.712355 8.109097 47 H 11.307546 11.277192 4.656461 12.673172 12.650349 48 H 9.871559 8.970356 4.638156 11.111850 10.303675 21 22 23 24 25 21 C 0.000000 22 C 6.899589 0.000000 23 C 5.170598 8.875156 0.000000 24 C 7.856933 2.540485 9.866788 0.000000 25 C 2.101006 7.699984 5.782057 7.995366 0.000000 26 C 8.909325 3.026558 11.163058 1.405416 9.122999 27 C 8.021712 3.782957 9.856770 1.404541 7.804136 28 C 9.951042 4.410430 12.283660 2.429570 9.952505 29 C 9.162479 4.963776 11.105130 2.429684 8.754648 30 C 10.072580 5.223867 12.265076 2.810353 9.790752 31 C 11.300217 6.627829 13.545270 4.238625 10.869185 32 H 5.001371 4.212903 4.845987 5.696556 6.107310 33 H 3.198659 3.860689 6.153561 4.696480 3.874223 34 H 2.650724 4.631662 5.131581 6.084479 4.152142 35 H 6.465633 4.911607 5.742219 4.955391 6.610412 36 H 6.226344 5.796631 4.334111 6.432612 6.691785 37 H 7.058055 4.633745 5.944430 5.362018 7.667595 38 H 3.718187 5.721004 5.173335 5.695779 3.199050 39 H 4.749700 7.348436 3.364482 7.533792 4.399267 40 H 5.143131 8.521581 2.160909 10.024820 6.459046 41 H 5.865266 9.477739 2.144370 9.928607 5.697441 42 H 1.078933 6.963920 5.243796 8.240668 3.157564 43 H 7.627817 1.078156 9.838858 2.947344 8.496886 44 H 3.143839 8.518587 6.395723 8.561190 1.079258 45 H 9.063567 2.728249 11.389156 2.164754 9.503909 46 H 7.418235 4.056253 8.968850 2.149261 7.089969 47 H 10.803822 5.065265 13.265060 3.409743 10.867113 48 H 9.484708 5.903822 11.272614 3.409946 8.849728 26 27 28 29 30 26 C 0.000000 27 C 2.414689 0.000000 28 C 1.385632 2.789905 0.000000 29 C 2.789351 1.387247 2.426735 0.000000 30 C 2.415104 2.415392 1.404350 1.402678 0.000000 31 C 3.720747 3.722043 2.454656 2.454447 1.428273 32 H 6.811262 6.166489 8.084345 7.547655 8.414149 33 H 5.787750 5.002800 6.892827 6.246498 7.097790 34 H 7.115515 6.549105 8.338391 7.859762 8.674923 35 H 6.287080 4.765202 7.235837 5.955116 7.100067 36 H 7.716774 6.428929 8.786629 7.675412 8.775752 37 H 6.509823 5.578740 7.614169 6.831947 7.761763 38 H 7.028731 5.357343 7.893120 6.443115 7.644216 39 H 8.922806 7.162960 9.827695 8.255523 9.537029 40 H 11.183548 10.312592 12.432521 11.652753 12.655326 41 H 11.307447 9.614558 12.262730 10.714712 11.999565 42 H 9.223282 8.566541 10.344041 9.761724 10.596355 43 H 2.917265 4.322915 4.251713 5.321200 5.298904 44 H 9.687504 8.221393 10.406522 9.051806 10.120238 45 H 1.082649 3.403106 2.127921 3.871866 3.388323 46 H 3.393675 1.081492 3.871382 2.142669 3.396272 47 H 2.144856 3.872659 1.082759 3.408189 2.159037 48 H 3.872240 2.146438 3.408383 1.082891 2.157324 31 32 33 34 35 31 C 0.000000 32 H 9.815600 0.000000 33 H 8.415677 3.264633 0.000000 34 H 10.036757 2.641524 1.772541 0.000000 35 H 8.343760 3.059174 4.286474 4.779135 0.000000 36 H 10.059474 2.491528 4.735215 4.561144 1.773392 37 H 9.072907 2.466556 4.860573 4.902215 1.771100 38 H 8.814938 4.056082 2.610600 3.477908 3.513624 39 H 10.695862 4.325572 4.558733 4.600175 3.575454 40 H 14.019247 4.506290 6.170758 4.679389 6.457964 41 H 13.158282 5.803973 6.625419 6.135703 5.569023 42 H 11.869353 4.962350 3.584709 2.552832 6.892503 43 H 6.631833 5.142142 4.700523 5.408719 5.965655 44 H 11.102850 7.042156 4.768524 5.203339 7.217126 45 H 4.580631 6.835094 5.981523 7.125920 6.743451 46 H 4.594417 5.616791 4.522327 6.056531 3.920376 47 H 2.677695 8.954105 7.775630 9.170427 8.249685 48 H 2.677578 8.080799 6.736614 8.386298 6.173120 36 37 38 39 40 36 H 0.000000 37 H 1.768415 0.000000 38 H 4.024653 4.838633 0.000000 39 H 3.194561 4.732869 2.460358 0.000000 40 H 4.954292 6.150816 6.104297 4.947598 0.000000 41 H 4.535228 6.297936 4.814228 2.487321 4.297950 42 H 6.479947 7.228620 4.542506 5.396723 4.771974 43 H 6.826661 5.591064 6.714879 8.406200 9.351519 44 H 7.390660 8.423784 3.728713 4.808677 7.290369 45 H 8.013814 6.713725 7.543952 9.410795 11.203531 46 H 5.618014 4.984868 4.453916 6.157253 9.578370 47 H 9.763436 8.519989 8.919376 10.879467 13.323291 48 H 7.930624 7.250313 6.532637 8.242455 12.008153 41 42 43 44 45 41 H 0.000000 42 H 6.301040 0.000000 43 H 10.517892 7.619655 0.000000 44 H 6.002210 4.171250 9.316433 0.000000 45 H 11.726330 9.255420 2.256242 10.149794 0.000000 46 H 8.609446 8.029009 4.801618 7.481640 4.298003 47 H 13.306753 11.148582 4.695943 11.328260 2.448013 48 H 10.676344 10.173211 6.340888 9.029994 4.954734 46 47 48 46 H 0.000000 47 H 4.954137 0.000000 48 H 2.471062 4.303687 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): 0.2703214 0.0616499 0.0586734 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 3073.5019484131 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= -0.000057 0.000032 0.000015 Rot= 1.000000 -0.000029 -0.000003 0.000007 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= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3428 446. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2651 2195. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82258345 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000017092 -0.000000058 0.000012903 2 9 0.000000686 -0.000007575 0.000009835 3 9 -0.000008824 0.000000852 -0.000001829 4 8 -0.000028743 0.000006102 0.000009278 5 7 -0.000014476 0.000033408 -0.000003700 6 7 -0.000008700 0.000013784 0.000000448 7 7 0.000005140 0.000011149 0.000012622 8 7 -0.000024013 0.000005660 0.000010008 9 7 0.000020709 -0.000014211 -0.000003299 10 6 0.000004011 -0.000018396 -0.000011774 11 6 0.000001509 0.000018620 0.000011717 12 6 -0.000007401 -0.000016692 -0.000013987 13 6 0.000009627 -0.000002286 0.000032982 14 6 -0.000002390 0.000009841 0.000016222 15 6 -0.000006475 -0.000002745 -0.000037788 16 6 0.000019234 0.000007791 -0.000030707 17 6 -0.000000325 0.000003342 -0.000002977 18 6 0.000033230 0.000007248 0.000005819 19 6 -0.000027225 0.000001561 -0.000023454 20 6 0.000008393 0.000005355 -0.000007094 21 6 0.000019561 -0.000015418 0.000014793 22 6 -0.000018936 -0.000010884 -0.000012814 23 6 0.000003622 -0.000011231 0.000032942 24 6 -0.000020568 -0.000007217 -0.000007386 25 6 0.000025929 -0.000024540 -0.000024849 26 6 -0.000013097 0.000005794 -0.000001574 27 6 0.000000395 -0.000016210 0.000034636 28 6 0.000009525 0.000004056 -0.000020555 29 6 0.000005883 0.000005399 -0.000015634 30 6 0.000014467 -0.000019341 0.000018247 31 6 -0.000026185 0.000037824 -0.000008201 32 1 -0.000002477 -0.000005094 -0.000000337 33 1 0.000000531 0.000008574 0.000005394 34 1 0.000005553 -0.000005803 0.000000060 35 1 0.000000658 -0.000001453 -0.000005295 36 1 -0.000004409 0.000000091 -0.000003916 37 1 0.000005004 -0.000003832 -0.000005302 38 1 0.000011292 -0.000003018 0.000008010 39 1 -0.000006169 -0.000000221 -0.000004483 40 1 0.000004342 -0.000000793 0.000002462 41 1 0.000003698 0.000002363 0.000002632 42 1 0.000001928 -0.000004829 0.000005311 43 1 -0.000005421 -0.000004869 0.000001394 44 1 -0.000001793 0.000002330 0.000003800 45 1 0.000002880 0.000003256 -0.000000424 46 1 -0.000004129 0.000004133 -0.000005892 47 1 -0.000004166 -0.000000732 -0.000003637 48 1 0.000001022 -0.000001083 0.000005392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037824 RMS 0.000013212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033041 RMS 0.000007491 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= -1.00D-07 DEPred=-1.27D-07 R= 7.90D-01 Trust test= 7.90D-01 RLast= 4.89D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00250 0.00342 0.00619 0.00745 Eigenvalues --- 0.00871 0.00895 0.01219 0.01486 0.01574 Eigenvalues --- 0.01609 0.01677 0.01757 0.01931 0.02037 Eigenvalues --- 0.02050 0.02111 0.02117 0.02140 0.02144 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02290 Eigenvalues --- 0.02353 0.02414 0.02471 0.02497 0.02906 Eigenvalues --- 0.03584 0.03802 0.04725 0.04895 0.05273 Eigenvalues --- 0.05473 0.05498 0.05577 0.05643 0.06011 Eigenvalues --- 0.06977 0.07835 0.08057 0.09467 0.13069 Eigenvalues --- 0.15066 0.15755 0.15966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16009 Eigenvalues --- 0.16016 0.16023 0.16102 0.16135 0.17037 Eigenvalues --- 0.17454 0.18823 0.19315 0.20877 0.22030 Eigenvalues --- 0.22437 0.22817 0.23202 0.23636 0.23975 Eigenvalues --- 0.24163 0.24445 0.24715 0.24932 0.24983 Eigenvalues --- 0.24997 0.25045 0.25289 0.25655 0.25913 Eigenvalues --- 0.26649 0.26987 0.27587 0.28605 0.29954 Eigenvalues --- 0.30831 0.31321 0.32299 0.33014 0.34571 Eigenvalues --- 0.34682 0.34746 0.34836 0.35014 0.35246 Eigenvalues --- 0.35410 0.35632 0.35643 0.35652 0.35729 Eigenvalues --- 0.35789 0.35814 0.35944 0.36111 0.36262 Eigenvalues --- 0.36335 0.38089 0.40893 0.41039 0.41442 Eigenvalues --- 0.42164 0.42696 0.43827 0.45048 0.45562 Eigenvalues --- 0.45657 0.46457 0.46992 0.47268 0.47469 Eigenvalues --- 0.47534 0.48140 0.48583 0.49844 0.50441 Eigenvalues --- 0.51209 0.52570 0.53171 0.54309 0.60826 Eigenvalues --- 0.61966 0.65400 1.30051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.52983494D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08093 0.38442 -0.14118 -0.29125 -0.26718 RFO-DIIS coefs: 0.12056 0.10313 0.03351 -0.02295 0.00000 Iteration 1 RMS(Cart)= 0.00061204 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33156 0.00001 0.00021 -0.00010 0.00011 3.33167 R2 3.25436 -0.00002 0.00001 -0.00005 -0.00004 3.25432 R3 2.57994 0.00001 0.00005 -0.00002 0.00003 2.57996 R4 2.56287 0.00001 -0.00022 0.00014 -0.00008 2.56278 R5 2.68040 -0.00002 -0.00011 0.00004 -0.00007 2.68033 R6 1.84158 -0.00001 -0.00002 0.00001 -0.00001 1.84156 R7 2.57204 -0.00001 -0.00013 0.00010 -0.00004 2.57200 R8 2.75817 0.00000 -0.00007 0.00007 -0.00000 2.75817 R9 2.54303 -0.00002 0.00017 -0.00013 0.00003 2.54307 R10 2.45106 0.00000 -0.00005 0.00004 -0.00001 2.45104 R11 2.61332 0.00002 0.00002 0.00001 0.00004 2.61336 R12 2.50200 -0.00002 0.00003 -0.00004 -0.00001 2.50199 R13 2.50531 0.00001 -0.00013 0.00012 -0.00001 2.50530 R14 2.56605 0.00003 0.00000 0.00003 0.00004 2.56608 R15 2.18613 0.00001 0.00002 -0.00000 0.00002 2.18615 R16 2.97196 -0.00002 0.00005 -0.00005 0.00001 2.97196 R17 2.93636 -0.00001 0.00001 -0.00001 -0.00000 2.93636 R18 2.91750 -0.00001 0.00010 -0.00013 -0.00003 2.91747 R19 2.90850 -0.00001 0.00002 -0.00004 -0.00002 2.90848 R20 2.85778 -0.00001 -0.00004 0.00002 -0.00002 2.85776 R21 2.06230 0.00000 -0.00004 0.00003 -0.00001 2.06229 R22 2.06030 0.00000 0.00000 -0.00000 0.00000 2.06030 R23 2.05536 -0.00000 -0.00002 0.00002 -0.00000 2.05536 R24 2.63728 -0.00001 -0.00003 -0.00001 -0.00004 2.63724 R25 2.64395 0.00001 0.00007 -0.00004 0.00004 2.64399 R26 2.05812 0.00000 0.00002 -0.00001 0.00001 2.05813 R27 2.06242 0.00001 -0.00004 0.00004 -0.00000 2.06242 R28 2.06348 0.00000 -0.00001 0.00002 0.00000 2.06349 R29 2.61730 0.00002 -0.00005 0.00005 -0.00000 2.61730 R30 2.63236 -0.00000 -0.00007 0.00003 -0.00003 2.63233 R31 2.04329 -0.00000 -0.00001 0.00001 -0.00000 2.04329 R32 2.59414 -0.00000 -0.00002 0.00001 -0.00001 2.59412 R33 2.78564 -0.00001 0.00004 -0.00005 -0.00001 2.78563 R34 2.61693 -0.00002 0.00007 -0.00007 0.00000 2.61694 R35 2.04418 -0.00000 0.00001 -0.00001 0.00000 2.04418 R36 2.61501 0.00001 0.00006 -0.00001 0.00004 2.61506 R37 2.04515 -0.00000 0.00003 -0.00002 0.00001 2.04516 R38 2.03889 0.00000 -0.00003 0.00003 -0.00001 2.03888 R39 2.03742 -0.00000 -0.00001 -0.00000 -0.00001 2.03741 R40 2.65585 -0.00000 0.00003 -0.00001 0.00001 2.65586 R41 2.65420 -0.00002 0.00007 -0.00007 -0.00000 2.65420 R42 2.03950 0.00000 -0.00003 0.00003 -0.00000 2.03950 R43 2.61847 0.00002 -0.00000 0.00002 0.00002 2.61849 R44 2.04591 -0.00000 -0.00003 0.00002 -0.00002 2.04589 R45 2.62152 0.00001 -0.00005 0.00005 -0.00000 2.62152 R46 2.04372 0.00001 -0.00002 0.00002 0.00000 2.04373 R47 2.65384 -0.00001 0.00003 -0.00004 -0.00001 2.65383 R48 2.04612 -0.00000 -0.00000 -0.00001 -0.00001 2.04611 R49 2.65068 -0.00000 0.00003 -0.00002 0.00001 2.65069 R50 2.04637 -0.00001 0.00000 -0.00002 -0.00001 2.04636 R51 2.69904 0.00001 -0.00005 0.00003 -0.00002 2.69903 A1 1.55867 0.00000 -0.00008 0.00006 -0.00002 1.55865 A2 1.88943 0.00000 -0.00004 0.00003 -0.00000 1.88942 A3 2.10534 -0.00002 -0.00002 0.00004 0.00002 2.10536 A4 1.90545 0.00002 0.00002 -0.00002 -0.00000 1.90545 A5 2.27240 0.00000 -0.00000 -0.00002 -0.00002 2.27238 A6 1.96588 -0.00000 -0.00001 0.00001 0.00000 1.96588 A7 1.79771 -0.00000 -0.00019 0.00020 0.00001 1.79772 A8 1.79849 -0.00001 -0.00024 0.00023 -0.00002 1.79847 A9 1.87097 0.00001 -0.00011 0.00013 0.00002 1.87099 A10 1.90226 -0.00001 0.00007 -0.00004 0.00003 1.90229 A11 1.92563 -0.00000 0.00018 -0.00018 -0.00000 1.92563 A12 1.92214 -0.00000 -0.00022 0.00017 -0.00005 1.92209 A13 1.90773 0.00000 0.00003 -0.00001 0.00002 1.90775 A14 1.93410 0.00001 0.00005 -0.00006 -0.00001 1.93409 A15 1.94920 0.00000 0.00005 -0.00004 0.00001 1.94922 A16 1.98204 -0.00001 -0.00014 0.00012 -0.00001 1.98203 A17 1.85349 0.00000 -0.00011 0.00007 -0.00004 1.85345 A18 1.92214 0.00000 -0.00011 0.00009 -0.00002 1.92212 A19 1.88864 -0.00000 0.00019 -0.00017 0.00002 1.88866 A20 1.86268 0.00000 0.00014 -0.00009 0.00005 1.86273 A21 1.96115 -0.00001 -0.00005 0.00002 -0.00003 1.96112 A22 1.88667 -0.00001 0.00011 -0.00012 -0.00001 1.88666 A23 1.87189 0.00001 -0.00005 0.00008 0.00003 1.87192 A24 1.89612 0.00001 -0.00009 0.00010 0.00001 1.89613 A25 1.94488 -0.00000 0.00006 -0.00006 0.00000 1.94488 A26 1.90157 -0.00000 0.00002 -0.00003 -0.00000 1.90156 A27 2.15166 0.00002 0.00011 -0.00004 0.00007 2.15173 A28 2.10889 -0.00001 -0.00005 0.00001 -0.00004 2.10885 A29 2.02259 -0.00001 -0.00006 0.00003 -0.00003 2.02256 A30 1.93314 0.00000 0.00004 -0.00001 0.00003 1.93317 A31 1.93269 -0.00000 0.00003 -0.00002 0.00001 1.93270 A32 1.91400 0.00001 -0.00009 0.00008 -0.00002 1.91398 A33 1.89959 -0.00000 0.00003 -0.00003 -0.00000 1.89959 A34 1.89527 -0.00001 0.00001 -0.00003 -0.00002 1.89525 A35 1.88817 -0.00000 -0.00002 0.00001 -0.00000 1.88817 A36 1.97698 -0.00000 0.00002 -0.00003 -0.00001 1.97697 A37 2.10142 -0.00002 0.00006 -0.00008 -0.00003 2.10140 A38 2.20413 0.00002 -0.00008 0.00012 0.00004 2.20416 A39 2.08496 0.00000 0.00001 -0.00001 -0.00000 2.08496 A40 2.03266 -0.00001 -0.00005 0.00002 -0.00003 2.03263 A41 2.16556 0.00001 0.00004 -0.00001 0.00003 2.16559 A42 2.13595 0.00000 0.00003 -0.00002 0.00001 2.13596 A43 2.06381 0.00001 -0.00003 0.00006 0.00003 2.06384 A44 2.08339 -0.00001 -0.00000 -0.00004 -0.00004 2.08335 A45 1.99645 -0.00001 -0.00000 -0.00001 -0.00001 1.99643 A46 2.08218 -0.00001 0.00001 -0.00002 -0.00001 2.08217 A47 2.20455 0.00001 -0.00001 0.00003 0.00002 2.20458 A48 2.04303 0.00000 0.00006 -0.00003 0.00003 2.04306 A49 2.11321 -0.00001 0.00001 -0.00002 -0.00001 2.11320 A50 2.12694 0.00000 -0.00007 0.00006 -0.00001 2.12693 A51 2.06424 0.00000 0.00005 -0.00002 0.00003 2.06427 A52 2.11894 -0.00001 0.00003 -0.00004 -0.00001 2.11893 A53 2.10000 0.00000 -0.00008 0.00006 -0.00002 2.09998 A54 1.92625 -0.00001 0.00013 -0.00012 0.00000 1.92626 A55 2.14717 0.00000 -0.00007 0.00003 -0.00004 2.14713 A56 2.20975 0.00001 -0.00006 0.00009 0.00004 2.20979 A57 1.92676 0.00001 0.00007 -0.00002 0.00004 1.92680 A58 2.10244 -0.00001 -0.00006 -0.00001 -0.00007 2.10237 A59 2.25398 0.00000 -0.00000 0.00003 0.00003 2.25401 A60 2.06570 0.00000 0.00007 -0.00003 0.00004 2.06574 A61 2.08249 0.00000 0.00004 -0.00002 0.00002 2.08251 A62 2.13499 -0.00001 -0.00012 0.00005 -0.00006 2.13493 A63 2.12161 0.00002 -0.00002 0.00005 0.00004 2.12165 A64 2.09365 -0.00001 -0.00001 -0.00001 -0.00002 2.09363 A65 2.06793 -0.00001 0.00003 -0.00005 -0.00002 2.06791 A66 1.99686 -0.00000 0.00029 -0.00029 0.00000 1.99686 A67 2.12686 0.00000 -0.00017 0.00017 -0.00001 2.12685 A68 2.15947 -0.00000 -0.00011 0.00012 0.00001 2.15947 A69 2.11235 0.00000 -0.00001 0.00002 0.00001 2.11236 A70 2.10096 0.00000 0.00004 -0.00001 0.00003 2.10099 A71 2.06985 -0.00000 -0.00003 -0.00000 -0.00003 2.06982 A72 2.11159 0.00001 -0.00001 0.00003 0.00002 2.11161 A73 2.07849 -0.00000 -0.00002 0.00001 -0.00001 2.07848 A74 2.09311 -0.00001 0.00003 -0.00004 -0.00001 2.09310 A75 2.09281 0.00000 -0.00005 0.00004 -0.00001 2.09280 A76 2.09738 -0.00000 0.00002 -0.00002 -0.00000 2.09738 A77 2.09299 -0.00000 0.00003 -0.00002 0.00001 2.09300 A78 2.09330 0.00000 -0.00004 0.00002 -0.00002 2.09328 A79 2.09741 0.00000 0.00002 -0.00000 0.00001 2.09743 A80 2.09247 -0.00000 0.00002 -0.00002 0.00000 2.09247 A81 2.08839 -0.00001 0.00008 -0.00007 0.00001 2.08840 A82 2.09652 0.00001 -0.00005 0.00005 -0.00000 2.09652 A83 2.09827 -0.00000 -0.00003 0.00002 -0.00001 2.09826 A84 3.14124 -0.00002 -0.00018 -0.00014 -0.00032 3.14091 A85 3.14059 0.00003 0.00012 0.00054 0.00066 3.14125 D1 0.00899 -0.00000 0.00008 -0.00017 -0.00009 0.00889 D2 3.11387 0.00000 0.00001 -0.00002 -0.00001 3.11386 D3 -0.00592 0.00000 -0.00015 0.00025 0.00010 -0.00582 D4 3.13249 0.00000 0.00001 0.00009 0.00010 3.13260 D5 -2.77337 0.00001 0.00017 0.00001 0.00018 -2.77320 D6 -0.69331 0.00001 -0.00012 0.00027 0.00014 -0.69317 D7 1.43409 0.00001 0.00010 0.00005 0.00015 1.43423 D8 3.14159 -0.00001 0.00021 -0.00025 -0.00003 3.14156 D9 -0.00303 -0.00001 -0.00010 -0.00007 -0.00017 -0.00320 D10 -1.00786 -0.00000 0.00010 0.00004 0.00014 -1.00772 D11 1.08432 0.00000 0.00003 0.00010 0.00012 1.08444 D12 3.13228 -0.00000 0.00009 0.00005 0.00013 3.13241 D13 2.13748 -0.00000 0.00048 -0.00017 0.00031 2.13779 D14 -2.05353 0.00000 0.00041 -0.00012 0.00029 -2.05323 D15 -0.00557 -0.00000 0.00047 -0.00017 0.00030 -0.00527 D16 -0.00060 0.00001 0.00016 -0.00001 0.00015 -0.00044 D17 -3.13715 0.00000 0.00011 -0.00007 0.00005 -3.13711 D18 3.13758 0.00001 -0.00019 0.00019 -0.00000 3.13758 D19 0.00103 0.00000 -0.00024 0.00013 -0.00011 0.00092 D20 -0.00941 0.00000 0.00002 0.00004 0.00006 -0.00935 D21 -3.11172 -0.00000 0.00009 -0.00012 -0.00003 -3.11175 D22 0.00480 -0.00000 -0.00015 0.00016 0.00002 0.00481 D23 -3.13428 -0.00000 0.00001 -0.00004 -0.00003 -3.13431 D24 0.00578 0.00000 0.00000 0.00013 0.00014 0.00592 D25 -3.13909 0.00000 0.00009 -0.00004 0.00005 -3.13905 D26 0.00385 -0.00001 -0.00015 0.00008 -0.00007 0.00379 D27 3.14019 0.00000 -0.00010 0.00015 0.00005 3.14023 D28 -0.00616 0.00000 0.00009 -0.00014 -0.00005 -0.00621 D29 3.13878 0.00000 0.00001 0.00004 0.00005 3.13883 D30 -0.91611 -0.00000 0.00006 0.00000 0.00007 -0.91604 D31 1.27028 -0.00000 -0.00016 0.00019 0.00003 1.27031 D32 -2.97133 -0.00000 -0.00013 0.00019 0.00006 -2.97127 D33 -2.98333 0.00000 0.00017 -0.00012 0.00005 -2.98328 D34 -0.79694 0.00001 -0.00005 0.00006 0.00001 -0.79693 D35 1.24464 0.00001 -0.00002 0.00007 0.00004 1.24468 D36 1.17113 -0.00000 0.00023 -0.00015 0.00008 1.17121 D37 -2.92567 -0.00000 0.00001 0.00004 0.00005 -2.92562 D38 -0.88409 -0.00000 0.00003 0.00004 0.00008 -0.88401 D39 1.14415 -0.00001 0.00021 -0.00031 -0.00010 1.14404 D40 -0.94253 -0.00000 0.00017 -0.00025 -0.00008 -0.94261 D41 -3.03766 -0.00000 0.00016 -0.00024 -0.00008 -3.03774 D42 -3.09114 -0.00001 -0.00001 -0.00008 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-0.00024 -0.00001 -0.00026 -3.12053 D61 1.05373 0.00000 -0.00033 0.00004 -0.00028 1.05344 D62 -1.02873 -0.00000 -0.00026 -0.00001 -0.00027 -1.02900 D63 1.92025 0.00000 0.00008 -0.00002 0.00005 1.92030 D64 -1.26319 0.00000 0.00000 0.00015 0.00015 -1.26304 D65 -2.16216 0.00000 -0.00005 0.00009 0.00004 -2.16212 D66 0.93759 0.00000 -0.00013 0.00027 0.00014 0.93773 D67 -0.11596 -0.00000 0.00019 -0.00011 0.00008 -0.11588 D68 2.98379 0.00000 0.00012 0.00006 0.00017 2.98396 D69 0.00777 -0.00000 0.00001 -0.00001 -0.00000 0.00777 D70 -3.13453 -0.00000 0.00009 -0.00008 0.00001 -3.13452 D71 3.13901 -0.00000 -0.00005 0.00001 -0.00003 3.13898 D72 -0.00329 -0.00000 0.00003 -0.00005 -0.00002 -0.00331 D73 3.13457 0.00000 -0.00003 0.00003 0.00000 3.13458 D74 0.00224 0.00000 -0.00004 0.00006 0.00001 0.00225 D75 0.00306 0.00000 0.00002 0.00001 0.00003 0.00309 D76 -3.12927 0.00000 0.00001 0.00003 0.00004 -3.12923 D77 -3.14074 0.00000 0.00001 0.00000 0.00002 -3.14072 D78 0.00143 0.00000 0.00004 -0.00002 0.00002 0.00145 D79 0.00154 0.00000 -0.00006 0.00007 0.00001 0.00154 D80 -3.13947 0.00000 -0.00004 0.00004 0.00000 -3.13947 D81 -0.00117 -0.00000 -0.00004 0.00002 -0.00002 -0.00119 D82 -3.14041 -0.00000 0.00003 -0.00003 -0.00000 -3.14041 D83 3.13106 -0.00000 -0.00003 -0.00001 -0.00003 3.13103 D84 -0.00818 -0.00000 0.00004 -0.00005 -0.00001 -0.00819 D85 0.00213 -0.00000 0.00020 -0.00029 -0.00009 0.00204 D86 -3.13593 -0.00000 0.00002 -0.00011 -0.00009 -3.13603 D87 3.14099 -0.00000 0.00004 -0.00007 -0.00003 3.14095 D88 0.00293 -0.00000 -0.00015 0.00010 -0.00004 0.00289 D89 -3.03542 -0.00001 -0.00090 -0.00017 -0.00106 -3.03648 D90 0.10724 -0.00001 -0.00098 -0.00011 -0.00109 0.10615 D91 0.10903 -0.00001 -0.00073 -0.00039 -0.00112 0.10791 D92 -3.03150 -0.00001 -0.00081 -0.00034 -0.00114 -3.03265 D93 -3.14148 0.00000 -0.00009 0.00008 -0.00001 -3.14149 D94 0.00061 -0.00000 0.00004 -0.00004 -0.00000 0.00061 D95 -0.00047 0.00000 -0.00011 0.00011 -0.00000 -0.00048 D96 -3.14157 0.00000 0.00001 -0.00001 0.00000 -3.14157 D97 3.14132 -0.00000 0.00014 -0.00012 0.00001 3.14134 D98 -0.00078 -0.00000 0.00001 -0.00000 0.00001 -0.00077 D99 -0.00259 -0.00000 0.00007 -0.00008 -0.00001 -0.00260 D100 3.13850 0.00000 -0.00006 0.00004 -0.00001 3.13848 D101 -3.13621 -0.00000 -0.00009 0.00001 -0.00007 -3.13628 D102 0.01238 -0.00000 -0.00014 -0.00000 -0.00014 0.01224 D103 0.00433 -0.00000 -0.00001 -0.00004 -0.00005 0.00429 D104 -3.13026 -0.00000 -0.00006 -0.00005 -0.00011 -3.13038 D105 3.13713 0.00000 0.00007 -0.00001 0.00006 3.13719 D106 -0.00316 0.00000 0.00007 -0.00000 0.00007 -0.00310 D107 -0.00343 0.00000 -0.00001 0.00005 0.00004 -0.00339 D108 3.13946 0.00000 -0.00001 0.00005 0.00004 3.13950 D109 -0.00236 0.00000 0.00002 0.00001 0.00003 -0.00233 D110 -3.14028 -0.00000 -0.00000 -0.00000 -0.00001 -3.14029 D111 3.13236 0.00000 0.00007 0.00002 0.00010 3.13246 D112 -0.00556 0.00000 0.00004 0.00001 0.00006 -0.00551 D113 0.00057 -0.00000 0.00001 -0.00002 -0.00001 0.00055 D114 -3.13993 -0.00000 0.00001 -0.00002 -0.00001 -3.13994 D115 3.14085 -0.00000 0.00001 -0.00003 -0.00001 3.14083 D116 0.00035 -0.00000 0.00001 -0.00002 -0.00001 0.00034 D117 -0.00060 -0.00000 -0.00002 0.00001 -0.00000 -0.00060 D118 3.14157 -0.00000 -0.00001 -0.00002 -0.00003 3.14154 D119 3.13734 0.00000 0.00001 0.00003 0.00004 3.13737 D120 -0.00368 -0.00000 0.00002 -0.00001 0.00001 -0.00367 D121 0.00149 0.00000 0.00000 -0.00001 -0.00000 0.00148 D122 -3.14068 0.00000 -0.00001 0.00003 0.00002 -3.14066 D123 -3.14120 0.00000 0.00001 -0.00001 -0.00001 -3.14121 D124 -0.00018 0.00000 -0.00000 0.00002 0.00002 -0.00017 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004076 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-6.617924D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747177 -1.701391 2.557114 2 9 0 -3.578061 -1.132114 1.756152 3 9 0 -7.061616 -1.206258 -1.386183 4 8 0 -0.921019 0.293696 -1.311118 5 7 0 -2.138416 2.082050 0.701544 6 7 0 1.560949 -1.013500 0.219990 7 7 0 -1.827683 2.805627 -0.408557 8 7 0 -3.451336 3.837728 0.766812 9 7 0 8.711758 0.920589 -1.612509 10 6 0 -1.587890 -0.203052 -0.162079 11 6 0 -0.888123 -1.554720 0.233757 12 6 0 -1.446904 0.829583 0.990420 13 6 0 -3.074767 -0.471771 -0.479082 14 6 0 -0.808655 -2.524429 -0.958795 15 6 0 0.482178 -1.369368 0.846017 16 6 0 -3.991656 -0.921009 0.472289 17 6 0 -3.577822 -0.283606 -1.771024 18 6 0 2.666766 -0.967070 1.049150 19 6 0 -5.326560 -1.174935 0.204293 20 6 0 -4.911152 -0.523966 -2.094770 21 6 0 -3.108198 2.716569 1.385579 22 6 0 2.411417 -1.307968 2.354152 23 6 0 -5.759180 -0.965898 -1.094506 24 6 0 3.971526 -0.569735 0.489977 25 6 0 -2.644376 3.844398 -0.325295 26 6 0 5.148200 -0.625904 1.256459 27 6 0 4.058039 -0.120936 -0.838116 28 6 0 6.367987 -0.243775 0.721570 29 6 0 5.273961 0.263166 -1.384424 30 6 0 6.440097 0.205402 -0.607050 31 6 0 7.695007 0.600462 -1.162991 32 1 0 -1.516380 -2.009232 1.001667 33 1 0 -0.388906 1.051661 1.131841 34 1 0 -1.854403 0.443535 1.922026 35 1 0 -0.171671 -2.119466 -1.743924 36 1 0 -1.801473 -2.711216 -1.371764 37 1 0 -0.391551 -3.478349 -0.629530 38 1 0 -1.093122 1.250826 -1.374056 39 1 0 -2.897474 0.052692 -2.541191 40 1 0 -5.995991 -1.520607 0.980518 41 1 0 -5.283282 -0.374133 -3.099925 42 1 0 -3.521067 2.338319 2.307835 43 1 0 3.088501 -1.347579 3.192246 44 1 0 -2.652040 4.624263 -1.071316 45 1 0 5.118508 -0.976891 2.280195 46 1 0 3.158922 -0.075663 -1.437422 47 1 0 7.266107 -0.293794 1.324257 48 1 0 5.325276 0.608589 -2.409456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435459 0.000000 3 F 8.761963 4.692006 0.000000 4 O 4.661166 4.301273 6.321585 0.000000 5 N 5.107271 3.676360 6.277696 2.954839 0.000000 6 N 2.568573 5.365006 8.773003 3.195813 4.847642 7 N 5.978153 4.822405 6.666711 2.818944 1.361045 8 N 7.177362 5.068943 6.565920 4.824982 2.193267 9 N 9.364565 12.907405 15.917727 9.657858 11.154825 10 C 3.884787 2.916083 5.697941 1.418368 2.504119 11 C 2.844944 3.119623 6.391999 2.409224 3.874036 12 C 3.697885 2.996069 6.427899 2.420910 1.459559 13 C 5.033658 2.384455 4.154187 2.432459 2.965238 14 C 3.931872 4.120568 6.404667 2.842286 5.073918 15 C 1.763042 4.167754 7.868809 3.063980 4.335974 16 C 5.235651 1.365259 3.599991 3.752980 3.536300 17 C 6.280805 3.627800 3.624391 2.757425 3.712386 18 C 2.549119 6.286888 10.031425 4.475779 5.701556 19 C 6.534769 2.338236 2.353937 4.884889 4.584700 20 C 7.419100 4.120264 2.364764 4.147752 4.722156 21 C 5.979531 3.894928 6.220993 4.233939 1.345732 22 C 1.722112 6.021825 10.185225 5.206214 5.909680 23 C 7.497197 3.593210 1.356167 5.004128 5.062184 24 C 3.993761 7.675658 11.209610 5.284548 6.663942 25 C 7.111027 5.474474 6.793130 4.068082 2.101491 26 C 4.713531 8.755202 12.505998 6.653836 7.793313 27 C 4.998723 8.127898 11.185930 5.018632 6.754241 28 C 6.089940 10.039092 13.628031 7.586192 8.818660 29 C 6.315614 9.495699 12.422788 6.195488 7.912202 30 C 6.786541 10.379651 13.597650 7.395238 8.878352 31 C 8.210362 11.773074 14.868489 8.622757 10.117698 32 H 2.763670 2.364130 6.090669 3.317666 4.149167 33 H 3.301725 3.915271 7.480890 2.612605 2.075486 34 H 3.431074 2.341192 6.386010 3.368512 2.062758 35 H 4.417917 4.982859 6.959402 2.563630 5.244153 36 H 4.790766 3.928572 5.471217 3.131833 5.233311 37 H 3.822169 4.620621 7.086938 3.869525 5.978405 38 H 5.249418 4.653119 6.454481 0.974514 2.468135 39 H 6.507919 4.509336 4.501008 2.340414 3.899974 40 H 6.927385 2.568837 2.614507 5.856504 5.285627 41 H 8.374374 5.202288 2.606111 4.761845 5.511278 42 H 5.882118 3.514471 6.224571 4.902811 2.134846 43 H 2.451606 6.822891 11.135837 6.249026 6.729533 44 H 8.045750 6.479812 7.316999 4.669876 3.141606 45 H 4.439607 8.713726 12.722042 7.140574 8.031949 46 H 4.941237 7.530069 10.283009 4.098573 6.106775 47 H 6.782161 10.885094 14.610363 8.620868 9.719952 48 H 7.138754 9.982571 12.560886 6.349937 8.219253 6 7 8 9 10 6 N 0.000000 7 N 5.144280 0.000000 8 N 6.996886 2.254545 0.000000 9 N 7.631043 10.774167 12.732310 0.000000 10 C 3.273835 3.028266 4.545675 10.461791 0.000000 11 C 2.508199 4.506435 5.994388 10.084322 1.572694 12 C 3.610775 2.450893 3.621696 10.487227 1.553855 13 C 4.719326 3.507354 4.501759 11.922478 1.543860 14 C 3.047535 5.454418 7.102008 10.145627 2.575026 15 C 1.297035 4.933558 6.526304 8.888996 2.581034 16 C 5.559104 4.398464 4.798360 13.004407 2.587658 17 C 5.559123 3.802980 4.841693 12.349452 2.560277 18 C 1.382929 6.046339 7.784406 6.869469 4.489199 19 C 6.889419 5.335035 5.381420 14.309660 3.880262 20 C 6.890998 4.841208 5.417019 13.707771 3.857765 21 C 6.088756 2.206031 1.325750 12.325804 3.637412 22 C 2.316173 6.521057 7.960509 7.771432 4.852496 23 C 7.437369 5.491046 5.644950 14.602575 4.341775 24 C 2.465908 6.769878 8.637201 5.395490 5.609523 25 C 6.448354 1.323997 1.357912 11.796922 4.186246 26 C 3.754047 7.950511 9.701329 4.829241 6.896809 27 C 2.855121 6.587185 8.639301 4.831310 5.686852 28 C 4.894045 8.817315 10.633899 3.506698 8.004904 29 C 4.241518 7.605903 9.671406 3.507517 6.985448 30 C 5.096646 8.669299 10.626464 2.585127 8.050678 31 C 6.491854 9.803751 11.766264 1.156862 9.371213 32 H 3.327530 5.026778 6.163290 10.955937 2.149815 33 H 2.983002 2.742134 4.156187 9.506352 2.164740 34 H 4.084667 3.318404 3.924953 11.151873 2.198316 35 H 2.842902 5.364897 7.249010 9.390128 2.860167 36 H 4.089230 5.600358 7.084082 11.125466 2.792820 37 H 3.257211 6.449779 8.052144 10.158107 3.518140 38 H 3.835655 1.972099 4.103236 9.813337 1.956385 39 H 5.351488 3.642970 5.057285 11.678611 2.727744 40 H 7.612024 6.166087 5.935713 15.132782 4.740552 41 H 7.633749 5.412532 6.003953 14.133289 4.723995 42 H 6.435890 3.234921 2.151242 12.923663 4.036857 43 H 3.358472 7.374534 8.691352 7.736361 5.867715 44 H 7.155495 2.103866 2.153190 11.964363 5.026141 45 H 4.111205 8.353825 9.945506 5.627169 7.179088 46 H 2.485974 5.850352 7.991795 5.644214 4.916804 47 H 5.855442 9.762482 11.499730 3.491308 8.978346 48 H 4.869837 7.745669 9.876483 3.492954 7.314460 11 12 13 14 15 11 C 0.000000 12 C 2.563137 0.000000 13 C 2.542111 2.550078 0.000000 14 C 1.539101 3.931437 3.094963 0.000000 15 C 1.512264 2.928753 3.900439 2.501552 0.000000 16 C 3.176540 3.131900 1.395567 3.840632 4.511750 17 C 3.587389 3.661362 1.399137 3.653668 4.950897 18 C 3.694243 4.489287 5.962048 4.305318 2.230591 19 C 4.454753 4.437096 2.456016 4.856477 5.847311 20 C 4.761224 4.832340 2.446525 4.703485 6.200882 21 C 4.949681 2.544950 3.693723 6.184825 5.465969 22 C 3.929876 4.616875 6.230944 4.777474 2.449532 23 C 5.083128 5.115309 2.798031 5.191833 6.548508 24 C 4.965081 5.618533 7.113292 5.363758 3.597462 25 C 5.705036 3.500594 4.340300 6.658315 6.191177 26 C 6.192400 6.759040 8.405537 6.632939 4.742675 27 C 5.260149 5.878046 7.150449 5.429185 4.145078 28 C 7.389700 7.892839 9.521510 7.715517 5.993764 29 C 6.625292 7.150575 8.429771 6.704481 5.531837 30 C 7.583389 8.071326 9.539790 7.753716 6.331517 31 C 8.959120 9.394903 10.844604 9.061948 7.742173 32 H 1.091317 2.839687 2.642910 2.147024 2.104254 33 H 2.801606 1.090265 3.482782 4.163577 2.588796 34 H 2.788722 1.087648 2.844713 4.266325 3.147066 35 H 2.177949 4.218974 3.569691 1.089115 2.774520 36 H 2.179310 4.271169 2.726403 1.091385 3.454587 37 H 2.166148 4.721894 4.032591 1.091949 2.718169 38 H 3.240088 2.427623 2.774028 3.808663 3.778321 39 H 3.784389 3.896150 2.135132 3.675418 4.991741 40 H 5.162280 5.120321 3.429874 5.628237 6.481330 41 H 5.641334 5.735648 3.428687 5.406524 7.057017 42 H 5.137114 2.883405 3.982800 6.455569 5.648878 43 H 4.960756 5.491627 7.227141 5.814116 3.506877 44 H 6.557015 4.483604 5.147718 7.383396 7.030157 45 H 6.371923 6.930476 8.660168 6.929444 4.868928 46 H 4.621582 5.284649 6.319351 4.686919 3.748697 47 H 8.322895 8.791472 10.498446 8.682732 6.885293 48 H 7.090331 7.580924 8.686440 7.038844 6.161657 16 17 18 19 20 16 C 0.000000 17 C 2.368542 0.000000 18 C 6.683523 6.885883 0.000000 19 C 1.385015 2.784678 8.040538 0.000000 20 C 2.755523 1.392966 8.216169 2.425287 0.000000 21 C 3.853125 4.380153 6.858032 4.632534 5.085720 22 C 6.685095 7.344207 1.372751 8.032178 8.603929 23 C 2.362414 2.383594 8.694356 1.384824 1.383829 24 C 7.970946 7.885851 1.474092 9.322140 9.251215 25 C 5.016015 4.472344 7.297093 5.715617 5.229907 26 C 9.178180 9.242634 2.513341 10.541778 10.603382 27 C 8.194808 7.694358 2.492660 9.500960 9.065760 28 C 10.384749 10.253474 3.785433 11.742958 11.628812 29 C 9.523724 8.877075 3.772695 10.814952 10.240151 30 C 10.547761 10.097161 4.284357 11.875093 11.471537 31 C 11.898198 11.323778 5.712611 13.212975 12.690461 32 H 2.755262 3.862013 4.311272 3.981122 4.828915 33 H 4.160078 4.514283 3.663229 5.495317 5.774456 34 H 2.920885 4.139749 4.815880 4.198324 5.139496 35 H 4.576045 3.869494 4.145601 5.591115 5.013122 36 H 3.376725 3.034488 5.372898 4.155761 3.870001 37 H 4.551346 4.654214 4.298580 5.509563 5.594828 38 H 4.065385 2.947167 4.992770 5.128108 4.271612 39 H 3.350580 1.081261 6.700092 3.865903 2.141664 40 H 2.152945 3.866355 8.680696 1.081736 3.409922 41 H 3.837718 2.163971 8.987195 3.400150 1.082251 42 H 3.770133 4.849206 7.127354 4.475226 5.432122 43 H 7.596628 8.378899 2.217095 8.931457 9.624206 44 H 5.909935 5.043197 8.003067 6.512368 5.714483 45 H 9.287989 9.618688 2.743466 10.651198 10.951691 46 H 7.449321 6.748204 2.686980 8.712464 8.109204 47 H 11.307364 11.277041 4.656492 12.673041 12.650232 48 H 9.871644 8.970438 4.638138 11.111897 10.303697 21 22 23 24 25 21 C 0.000000 22 C 6.899362 0.000000 23 C 5.170985 8.875185 0.000000 24 C 7.856487 2.540487 9.866821 0.000000 25 C 2.101004 7.699829 5.782096 7.994961 0.000000 26 C 8.908250 3.026569 11.163045 1.405422 9.121941 27 C 8.021921 3.782986 9.856849 1.404541 7.804437 28 C 9.950007 4.410474 12.283638 2.429591 9.951471 29 C 9.162570 4.963826 11.105171 2.429700 8.754829 30 C 10.072064 5.223913 12.265069 2.810365 9.790268 31 C 11.299662 6.627874 13.545232 4.238629 10.868657 32 H 5.001447 4.212906 4.846013 5.696585 6.107224 33 H 3.198570 3.860532 6.153617 4.696199 3.874245 34 H 2.650748 4.631600 5.131592 6.084319 4.152154 35 H 6.465618 4.911731 5.742187 4.955609 6.610178 36 H 6.226663 5.796551 4.334334 6.432693 6.691910 37 H 7.058176 4.633524 5.944750 5.361881 7.667490 38 H 3.718134 5.720906 5.173403 5.695588 3.198891 39 H 4.749755 7.348477 3.364488 7.533828 4.399010 40 H 5.143645 8.521537 2.160904 10.024779 6.459238 41 H 5.865423 9.477732 2.144381 9.928602 5.697228 42 H 1.078931 6.963615 5.244323 8.240166 3.157569 43 H 7.627610 1.078153 9.838871 2.947377 8.496800 44 H 3.143837 8.518439 6.395683 8.560775 1.079257 45 H 9.062046 2.728263 11.389153 2.164769 9.502409 46 H 7.419077 4.056275 8.968983 2.149255 7.090979 47 H 10.802419 5.065298 13.265000 3.409755 10.865695 48 H 9.485218 5.903873 11.272677 3.409955 8.850398 26 27 28 29 30 26 C 0.000000 27 C 2.414682 0.000000 28 C 1.385644 2.789905 0.000000 29 C 2.789360 1.387246 2.426746 0.000000 30 C 2.415106 2.415386 1.404347 1.402684 0.000000 31 C 3.720744 3.722028 2.454646 2.454438 1.428265 32 H 6.811397 6.166409 8.084462 7.547578 8.414161 33 H 5.786994 5.003103 6.892176 6.246709 7.097548 34 H 7.114994 6.549350 8.337937 7.859944 8.674772 35 H 6.287611 4.764983 7.236298 5.954921 7.100210 36 H 7.717126 6.428703 8.786945 7.675212 8.775815 37 H 6.510164 5.578044 7.614414 6.831312 7.761568 38 H 7.028217 5.357558 7.892632 6.443239 7.643992 39 H 8.922753 7.163085 9.827628 8.255589 9.537005 40 H 11.183454 10.312615 12.432430 11.652751 12.655267 41 H 11.307400 9.614582 12.262663 10.714685 11.999497 42 H 9.222159 8.566668 10.342961 9.761739 10.595787 43 H 2.917267 4.323017 4.251783 5.321339 5.299019 44 H 9.686410 8.221707 10.405437 9.051999 10.119725 45 H 1.082640 3.403103 2.127903 3.871865 3.388304 46 H 3.393669 1.081494 3.871383 2.142662 3.396266 47 H 2.144859 3.872652 1.082752 3.408197 2.159036 48 H 3.872242 2.146440 3.408385 1.082885 2.157325 31 32 33 34 35 31 C 0.000000 32 H 9.815594 0.000000 33 H 8.415431 3.264538 0.000000 34 H 10.036592 2.641474 1.772538 0.000000 35 H 8.343867 3.059193 4.286405 4.779095 0.000000 36 H 10.059520 2.491432 4.735254 4.561174 1.773394 37 H 9.072690 2.466647 4.860394 4.902198 1.771096 38 H 8.814689 4.056005 2.610576 3.477847 3.513509 39 H 10.695800 4.325597 4.558730 4.600115 3.575459 40 H 14.019165 4.506231 6.170808 4.679427 6.457857 41 H 13.158174 5.803978 6.625380 6.135616 5.568976 42 H 11.868745 4.962464 3.584534 2.552807 6.892536 43 H 6.631957 5.142115 4.700424 5.408683 5.965761 44 H 11.102286 7.042034 4.768559 5.203346 7.216822 45 H 4.580603 6.835356 5.980414 7.125123 6.744257 46 H 4.594401 5.616608 4.523169 6.057135 3.919684 47 H 2.677695 8.954264 7.774734 9.169770 8.250294 48 H 2.677567 8.080655 6.737134 8.386702 6.172653 36 37 38 39 40 36 H 0.000000 37 H 1.768412 0.000000 38 H 4.024866 4.838555 0.000000 39 H 3.194991 4.733112 2.460368 0.000000 40 H 4.954267 6.150996 6.104341 4.947576 0.000000 41 H 4.535581 6.298257 4.814203 2.487256 4.297950 42 H 6.480298 7.228804 4.542453 5.396852 4.772665 43 H 6.826532 5.590789 6.714819 8.406245 9.351453 44 H 7.390737 8.423616 3.728533 4.808330 7.290505 45 H 8.014413 6.714502 7.543250 9.410726 11.203431 46 H 5.617470 4.983655 4.454601 6.157493 9.578452 47 H 9.763886 8.520469 8.918714 10.879344 13.323155 48 H 7.930225 7.249366 6.533021 8.242572 12.008184 41 42 43 44 45 41 H 0.000000 42 H 6.301323 0.000000 43 H 10.517879 7.619345 0.000000 44 H 6.001888 4.171260 9.316366 0.000000 45 H 11.726306 9.253844 2.256141 10.148249 0.000000 46 H 8.609519 8.029727 4.801724 7.482688 4.298007 47 H 13.306653 11.147133 4.695980 11.326769 2.447983 48 H 10.676329 10.173622 6.341042 9.030716 4.954727 46 47 48 46 H 0.000000 47 H 4.954131 0.000000 48 H 2.471060 4.303688 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): 0.2703163 0.0616508 0.0586747 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 3073.5057579515 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= -0.000006 -0.000040 0.000001 Rot= 1.000000 -0.000023 -0.000001 0.000003 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= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3158 1681. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3484 3177. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82258352 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000009490 -0.000005490 -0.000010281 2 9 0.000000014 -0.000004025 0.000004513 3 9 -0.000031216 -0.000003248 -0.000005898 4 8 -0.000015769 0.000004389 -0.000000803 5 7 -0.000017995 0.000045539 0.000027228 6 7 -0.000003865 0.000005805 0.000008081 7 7 -0.000005140 0.000003898 -0.000004202 8 7 -0.000013170 0.000003629 -0.000000803 9 7 -0.000008022 0.000005622 0.000000971 10 6 0.000003820 -0.000027980 0.000008121 11 6 0.000000352 0.000025675 0.000003714 12 6 -0.000001763 -0.000011212 -0.000019757 13 6 0.000005410 -0.000001158 0.000003358 14 6 -0.000001532 0.000003901 0.000012749 15 6 -0.000005894 0.000001747 -0.000013533 16 6 0.000019546 0.000003645 -0.000010667 17 6 0.000005974 0.000003669 0.000003826 18 6 0.000026707 0.000007387 -0.000000086 19 6 -0.000038664 -0.000000562 -0.000024771 20 6 -0.000013402 -0.000002014 -0.000005236 21 6 0.000018421 -0.000032929 0.000000769 22 6 -0.000015554 -0.000005189 -0.000002884 23 6 0.000046529 -0.000000325 0.000033408 24 6 -0.000012747 -0.000007834 -0.000009580 25 6 0.000026699 -0.000010342 -0.000010212 26 6 -0.000006425 0.000008263 -0.000010637 27 6 -0.000002789 -0.000014433 0.000026673 28 6 -0.000005872 0.000003595 -0.000018154 29 6 0.000007435 0.000003748 -0.000000604 30 6 0.000001436 0.000003508 0.000006693 31 6 0.000017647 -0.000005053 -0.000008885 32 1 0.000001528 -0.000011160 0.000004366 33 1 0.000000799 0.000006989 0.000005092 34 1 0.000002541 -0.000004372 0.000000511 35 1 -0.000000753 -0.000000628 -0.000001434 36 1 -0.000006661 0.000000917 -0.000005339 37 1 0.000003164 -0.000004214 -0.000006540 38 1 0.000009015 0.000006512 0.000003200 39 1 -0.000002917 0.000000903 -0.000001222 40 1 0.000005497 -0.000000792 0.000002504 41 1 0.000004328 0.000002397 0.000003635 42 1 -0.000000911 -0.000002980 0.000007435 43 1 -0.000000429 -0.000003345 0.000000151 44 1 -0.000002987 0.000003647 0.000003747 45 1 0.000001600 0.000000042 0.000005525 46 1 -0.000002898 0.000002899 -0.000005034 47 1 -0.000001034 0.000000054 -0.000001565 48 1 0.000000456 0.000000902 0.000001857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046529 RMS 0.000011905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031854 RMS 0.000006116 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= -6.95D-08 DEPred=-6.62D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.63D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00250 0.00353 0.00529 0.00674 Eigenvalues --- 0.00810 0.00890 0.01217 0.01488 0.01500 Eigenvalues --- 0.01613 0.01743 0.01760 0.02007 0.02033 Eigenvalues --- 0.02050 0.02111 0.02116 0.02137 0.02143 Eigenvalues --- 0.02153 0.02156 0.02163 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02285 0.02299 Eigenvalues --- 0.02360 0.02470 0.02474 0.02780 0.02906 Eigenvalues --- 0.03660 0.04678 0.04744 0.05132 0.05382 Eigenvalues --- 0.05477 0.05501 0.05642 0.06003 0.06256 Eigenvalues --- 0.07005 0.07874 0.08579 0.09461 0.12939 Eigenvalues --- 0.15012 0.15769 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16022 0.16038 0.16088 0.16187 0.17228 Eigenvalues --- 0.17454 0.18976 0.19404 0.21739 0.22011 Eigenvalues --- 0.22513 0.22805 0.23475 0.23649 0.23994 Eigenvalues --- 0.24365 0.24494 0.24638 0.24908 0.24991 Eigenvalues --- 0.25003 0.25220 0.25465 0.25732 0.26004 Eigenvalues --- 0.26438 0.27019 0.28120 0.28673 0.29649 Eigenvalues --- 0.30992 0.31506 0.31932 0.33202 0.34572 Eigenvalues --- 0.34690 0.34798 0.34842 0.35003 0.35224 Eigenvalues --- 0.35362 0.35629 0.35637 0.35682 0.35767 Eigenvalues --- 0.35785 0.35836 0.35878 0.36120 0.36251 Eigenvalues --- 0.36383 0.38383 0.41013 0.41439 0.41954 Eigenvalues --- 0.42434 0.42778 0.43987 0.45094 0.45526 Eigenvalues --- 0.45958 0.46454 0.47012 0.47264 0.47462 Eigenvalues --- 0.47647 0.48187 0.48542 0.49243 0.50660 Eigenvalues --- 0.51372 0.52947 0.54094 0.54739 0.61400 Eigenvalues --- 0.62847 0.66072 1.31091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.33174334D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.18131 -1.01427 0.29598 -0.60703 0.14401 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00123707 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33167 -0.00001 0.00023 -0.00009 0.00014 3.33181 R2 3.25432 -0.00001 -0.00004 -0.00002 -0.00006 3.25426 R3 2.57996 0.00000 0.00006 -0.00001 0.00005 2.58001 R4 2.56278 0.00003 -0.00020 0.00011 -0.00009 2.56269 R5 2.68033 -0.00000 -0.00014 0.00005 -0.00009 2.68023 R6 1.84156 0.00000 -0.00003 0.00002 -0.00001 1.84155 R7 2.57200 0.00001 -0.00008 0.00002 -0.00005 2.57195 R8 2.75817 0.00001 -0.00002 0.00003 0.00001 2.75818 R9 2.54307 -0.00003 0.00009 -0.00007 0.00003 2.54309 R10 2.45104 -0.00000 -0.00004 0.00002 -0.00003 2.45102 R11 2.61336 0.00001 0.00006 0.00000 0.00006 2.61341 R12 2.50199 -0.00002 -0.00001 -0.00002 -0.00003 2.50196 R13 2.50530 0.00001 -0.00004 0.00003 -0.00001 2.50530 R14 2.56608 0.00001 0.00004 0.00001 0.00006 2.56614 R15 2.18615 -0.00001 0.00003 -0.00001 0.00002 2.18617 R16 2.97196 -0.00001 0.00005 -0.00005 -0.00000 2.97196 R17 2.93636 -0.00000 0.00000 0.00000 0.00000 2.93636 R18 2.91747 -0.00000 -0.00005 0.00002 -0.00003 2.91744 R19 2.90848 -0.00000 -0.00003 0.00000 -0.00003 2.90845 R20 2.85776 -0.00001 -0.00003 -0.00001 -0.00004 2.85773 R21 2.06229 0.00001 -0.00003 0.00002 -0.00001 2.06228 R22 2.06030 0.00000 -0.00000 0.00001 0.00001 2.06031 R23 2.05536 0.00000 -0.00000 -0.00000 -0.00000 2.05535 R24 2.63724 -0.00000 -0.00009 0.00002 -0.00006 2.63718 R25 2.64399 0.00000 0.00007 -0.00002 0.00005 2.64404 R26 2.05813 -0.00000 0.00002 -0.00001 0.00001 2.05814 R27 2.06242 0.00001 -0.00002 0.00002 0.00000 2.06242 R28 2.06349 0.00000 0.00000 0.00001 0.00001 2.06349 R29 2.61730 0.00002 -0.00002 0.00004 0.00001 2.61731 R30 2.63233 0.00001 -0.00007 0.00003 -0.00004 2.63228 R31 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04328 R32 2.59412 0.00000 -0.00003 0.00001 -0.00002 2.59411 R33 2.78563 -0.00001 -0.00000 -0.00002 -0.00003 2.78560 R34 2.61694 -0.00003 0.00004 -0.00005 -0.00002 2.61692 R35 2.04418 -0.00000 0.00001 -0.00001 0.00000 2.04419 R36 2.61506 0.00000 0.00009 -0.00002 0.00006 2.61512 R37 2.04516 -0.00000 0.00002 -0.00001 0.00000 2.04516 R38 2.03888 0.00001 -0.00002 0.00001 -0.00000 2.03888 R39 2.03741 0.00000 -0.00001 0.00000 -0.00001 2.03741 R40 2.65586 -0.00001 0.00002 -0.00001 0.00001 2.65588 R41 2.65420 -0.00002 0.00002 -0.00003 -0.00001 2.65419 R42 2.03950 0.00000 -0.00001 0.00001 -0.00000 2.03950 R43 2.61849 0.00001 0.00003 -0.00000 0.00003 2.61852 R44 2.04589 0.00001 -0.00004 0.00002 -0.00001 2.04588 R45 2.62152 0.00001 -0.00002 0.00002 0.00001 2.62152 R46 2.04373 0.00000 -0.00000 0.00001 0.00001 2.04373 R47 2.65383 -0.00001 0.00000 -0.00002 -0.00002 2.65382 R48 2.04611 -0.00000 -0.00002 0.00000 -0.00002 2.04609 R49 2.65069 -0.00000 0.00002 -0.00001 0.00001 2.65070 R50 2.04636 -0.00000 -0.00002 -0.00000 -0.00002 2.04634 R51 2.69903 0.00001 -0.00004 0.00002 -0.00001 2.69902 A1 1.55865 0.00001 -0.00006 0.00003 -0.00003 1.55862 A2 1.88942 0.00001 -0.00002 0.00004 0.00002 1.88944 A3 2.10536 -0.00002 0.00006 -0.00005 0.00001 2.10537 A4 1.90545 0.00002 -0.00004 0.00005 0.00002 1.90546 A5 2.27238 0.00000 -0.00003 -0.00000 -0.00003 2.27235 A6 1.96588 0.00000 0.00000 0.00001 0.00001 1.96589 A7 1.79772 -0.00000 0.00003 -0.00003 0.00000 1.79773 A8 1.79847 0.00000 -0.00004 0.00002 -0.00003 1.79844 A9 1.87099 0.00000 0.00004 -0.00002 0.00002 1.87101 A10 1.90229 -0.00001 0.00011 -0.00007 0.00004 1.90233 A11 1.92563 -0.00000 0.00001 0.00000 0.00001 1.92564 A12 1.92209 0.00000 -0.00011 0.00005 -0.00006 1.92203 A13 1.90775 -0.00000 -0.00002 0.00003 0.00001 1.90775 A14 1.93409 0.00000 -0.00003 0.00001 -0.00002 1.93406 A15 1.94922 -0.00001 0.00002 -0.00003 -0.00001 1.94921 A16 1.98203 -0.00000 -0.00002 0.00001 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0.00005 0.00001 -0.00047 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14156 D97 3.14134 -0.00000 0.00006 -0.00007 -0.00000 3.14133 D98 -0.00077 -0.00000 0.00002 -0.00001 0.00000 -0.00076 D99 -0.00260 -0.00000 0.00001 -0.00003 -0.00002 -0.00262 D100 3.13848 0.00000 -0.00003 0.00003 -0.00001 3.13847 D101 -3.13628 -0.00000 -0.00014 0.00002 -0.00012 -3.13640 D102 0.01224 -0.00000 -0.00025 0.00001 -0.00024 0.01200 D103 0.00429 -0.00000 -0.00007 -0.00005 -0.00011 0.00417 D104 -3.13038 -0.00000 -0.00018 -0.00006 -0.00023 -3.13061 D105 3.13719 0.00000 0.00012 -0.00002 0.00010 3.13729 D106 -0.00310 0.00000 0.00012 -0.00003 0.00009 -0.00301 D107 -0.00339 0.00000 0.00005 0.00005 0.00009 -0.00330 D108 3.13950 0.00000 0.00005 0.00004 0.00009 3.13959 D109 -0.00233 0.00000 0.00004 0.00001 0.00005 -0.00227 D110 -3.14029 0.00000 -0.00001 0.00000 -0.00001 -3.14030 D111 3.13246 0.00000 0.00015 0.00002 0.00017 3.13263 D112 -0.00551 0.00000 0.00010 0.00001 0.00011 -0.00540 D113 0.00055 -0.00000 -0.00000 -0.00001 -0.00001 0.00054 D114 -3.13994 -0.00000 -0.00002 -0.00002 -0.00004 -3.13998 D115 3.14083 0.00000 -0.00000 -0.00000 -0.00001 3.14083 D116 0.00034 -0.00000 -0.00002 -0.00001 -0.00003 0.00031 D117 -0.00060 0.00000 0.00001 0.00002 0.00003 -0.00057 D118 3.14154 0.00000 -0.00001 0.00001 -0.00000 3.14154 D119 3.13737 0.00000 0.00006 0.00003 0.00009 3.13746 D120 -0.00367 0.00000 0.00004 0.00002 0.00006 -0.00361 D121 0.00148 -0.00000 -0.00003 -0.00002 -0.00005 0.00143 D122 -3.14066 -0.00000 -0.00001 -0.00001 -0.00002 -3.14068 D123 -3.14121 -0.00000 -0.00001 -0.00002 -0.00003 -3.14123 D124 -0.00017 -0.00000 0.00001 -0.00001 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007987 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-6.062267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747294 -1.702293 2.556954 2 9 0 -3.578349 -1.132886 1.755819 3 9 0 -7.061541 -1.205770 -1.386928 4 8 0 -0.920917 0.293796 -1.310746 5 7 0 -2.138196 2.081913 0.702028 6 7 0 1.560839 -1.013569 0.219951 7 7 0 -1.827141 2.805567 -0.407897 8 7 0 -3.450708 3.837899 0.767429 9 7 0 8.711356 0.920999 -1.613019 10 6 0 -1.587902 -0.203122 -0.161908 11 6 0 -0.888229 -1.554876 0.233792 12 6 0 -1.447010 0.829245 0.990844 13 6 0 -3.074748 -0.471720 -0.479088 14 6 0 -0.808930 -2.524499 -0.958824 15 6 0 0.482130 -1.369681 0.845919 16 6 0 -3.991769 -0.921274 0.471957 17 6 0 -3.577681 -0.283110 -1.771043 18 6 0 2.666722 -0.967275 1.049081 19 6 0 -5.326661 -1.175067 0.203738 20 6 0 -4.910963 -0.523309 -2.095014 21 6 0 -3.107850 2.716611 1.386106 22 6 0 2.411428 -1.308562 2.353983 23 6 0 -5.759179 -0.965577 -1.095013 24 6 0 3.971406 -0.569728 0.489919 25 6 0 -2.643555 3.844535 -0.324572 26 6 0 5.147793 -0.623573 1.257022 27 6 0 4.058166 -0.123063 -0.838870 28 6 0 6.367523 -0.241376 0.722008 29 6 0 5.274008 0.261108 -1.385315 30 6 0 6.439860 0.205579 -0.607340 31 6 0 7.694689 0.600694 -1.163408 32 1 0 -1.516492 -2.009376 1.001695 33 1 0 -0.389014 1.051113 1.132635 34 1 0 -1.854842 0.443058 1.922245 35 1 0 -0.172175 -2.119451 -1.744103 36 1 0 -1.801825 -2.711384 -1.371567 37 1 0 -0.391631 -3.478392 -0.629713 38 1 0 -1.092731 1.250991 -1.373381 39 1 0 -2.897284 0.053408 -2.541068 40 1 0 -5.996158 -1.520993 0.979795 41 1 0 -5.282956 -0.373113 -3.100168 42 1 0 -3.520889 2.338268 2.308247 43 1 0 3.088529 -1.348499 3.192044 44 1 0 -2.650945 4.624492 -1.070495 45 1 0 5.117969 -0.972665 2.281393 46 1 0 3.159276 -0.079504 -1.438649 47 1 0 7.265391 -0.289593 1.325201 48 1 0 5.325495 0.604835 -2.410897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435903 0.000000 3 F 8.762343 4.691993 0.000000 4 O 4.661159 4.301301 6.321532 0.000000 5 N 5.107545 3.676880 6.277892 2.954723 0.000000 6 N 2.568614 5.365108 8.772938 3.195520 4.847398 7 N 5.978199 4.822843 6.666954 2.818754 1.361016 8 N 7.177698 5.069706 6.566428 4.824865 2.193274 9 N 9.364647 12.907532 15.917241 9.657403 11.154369 10 C 3.884954 2.916165 5.697956 1.418318 2.504115 11 C 2.844952 3.119517 6.392057 2.409202 3.874002 12 C 3.698156 2.996290 6.427912 2.420909 1.459565 13 C 5.033872 2.384443 4.154218 2.432418 2.965334 14 C 3.931736 4.120140 6.404488 2.842389 5.073895 15 C 1.763117 4.167911 7.868891 3.063805 4.335933 16 C 5.236022 1.365283 3.599985 3.752940 3.536636 17 C 6.281007 3.627793 3.624380 2.757370 3.712348 18 C 2.549144 6.287115 10.031457 4.475515 5.701335 19 C 6.535176 2.338232 2.353927 4.884854 4.585032 20 C 7.419346 4.120238 2.364767 4.147675 4.722167 21 C 5.979944 3.895727 6.221452 4.233878 1.345746 22 C 1.722081 6.022134 10.185389 5.205989 5.909599 23 C 7.497587 3.593224 1.356117 5.004132 5.062417 24 C 3.993774 7.675836 11.209506 5.284212 6.663590 25 C 7.111142 5.475088 6.793584 4.067894 2.101459 26 C 4.713581 8.755213 12.505889 6.653138 7.791875 27 C 4.998746 8.128255 11.185728 5.018736 6.755086 28 C 6.090014 10.039120 13.627818 7.585503 8.817331 29 C 6.315660 9.496009 12.422460 6.195461 7.912845 30 C 6.786608 10.379814 13.597335 7.394836 8.877957 31 C 8.210429 11.773215 14.868074 8.622329 10.117287 32 H 2.763668 2.363936 6.090884 3.317634 4.149092 33 H 3.301685 3.915363 7.480932 2.612769 2.075478 34 H 3.431691 2.341319 6.385842 3.368490 2.062780 35 H 4.417979 4.982448 6.958861 2.563625 5.244068 36 H 4.790569 3.927879 5.470989 3.132220 5.233415 37 H 3.821848 4.620317 7.087022 3.869541 5.978378 38 H 5.249296 4.653285 6.454654 0.974508 2.467944 39 H 6.508092 4.509366 4.500956 2.340407 3.899835 40 H 6.927802 2.568781 2.614534 5.856458 5.286014 41 H 8.374584 5.202264 2.606123 4.761741 5.511203 42 H 5.882633 3.515308 6.225010 4.902737 2.134830 43 H 2.451507 6.823232 11.136035 6.248832 6.729529 44 H 8.045783 6.480397 7.317476 4.669652 3.141570 45 H 4.439717 8.713659 12.722083 7.139715 8.029743 46 H 4.941249 7.530593 10.282813 4.099230 6.108799 47 H 6.782221 10.885003 14.610134 8.619989 9.718016 48 H 7.138789 9.982968 12.560472 6.350176 8.220629 6 7 8 9 10 6 N 0.000000 7 N 5.143773 0.000000 8 N 6.996576 2.254567 0.000000 9 N 7.631004 10.773292 12.731482 0.000000 10 C 3.273715 3.028193 4.545719 10.461553 0.000000 11 C 2.508215 4.506305 5.994421 10.084280 1.572692 12 C 3.610733 2.450882 3.621701 10.487179 1.553857 13 C 4.719208 3.507450 4.501997 11.922152 1.543845 14 C 3.047659 5.454345 7.102046 10.145702 2.575008 15 C 1.297022 4.933303 6.526275 8.888968 2.581009 16 C 5.559090 4.398761 4.798935 13.004249 2.587683 17 C 5.558958 3.802957 4.841764 12.348898 2.560260 18 C 1.382959 6.045818 7.784084 6.869495 4.489126 19 C 6.889412 5.335371 5.382079 14.309438 3.880295 20 C 6.890838 4.841254 5.417201 13.707149 3.857739 21 C 6.088581 2.206032 1.325745 12.325283 3.637503 22 C 2.316165 6.520699 7.960393 7.771559 4.852458 23 C 7.437345 5.491319 5.645451 14.602188 4.341840 24 C 2.465910 6.769183 8.636664 5.395530 5.609384 25 C 6.447837 1.323982 1.357942 11.795811 4.186214 26 C 3.754178 7.948626 9.699415 4.829267 6.896356 27 C 2.854951 6.587826 8.640174 4.831309 5.687071 28 C 4.894134 8.815501 10.632036 3.506710 8.004471 29 C 4.241380 7.606309 9.672043 3.507515 6.985560 30 C 5.096624 8.668507 10.625774 2.585132 8.050492 31 C 6.491813 9.802933 11.765521 1.156874 9.370999 32 H 3.327570 5.026642 6.163335 10.955944 2.149797 33 H 2.982924 2.742181 4.156142 9.506434 2.164782 34 H 4.084905 3.318400 3.924963 11.152177 2.198294 35 H 2.843206 5.364714 7.248903 9.390349 2.860059 36 H 4.089378 5.600540 7.084295 11.125623 2.792922 37 H 3.257211 6.449653 8.052209 10.158046 3.518138 38 H 3.835149 1.971858 4.103074 9.812565 1.956350 39 H 5.351310 3.642801 5.057154 11.677950 2.727762 40 H 7.612033 6.166483 5.936509 15.132646 4.740568 41 H 7.633538 5.412484 6.004004 14.132484 4.723948 42 H 6.435818 3.234902 2.151265 12.923343 4.036925 43 H 3.358475 7.374256 8.691323 7.736629 5.867699 44 H 7.154866 2.103849 2.153210 11.962946 5.026077 45 H 4.111495 8.351160 9.942627 5.627152 7.178484 46 H 2.485644 5.852387 7.994042 5.644201 4.917423 47 H 5.855564 9.760009 11.497046 3.491344 8.977738 48 H 4.869623 7.746962 9.878066 3.492940 7.314766 11 12 13 14 15 11 C 0.000000 12 C 2.563084 0.000000 13 C 2.542103 2.550048 0.000000 14 C 1.539087 3.931406 3.094831 0.000000 15 C 1.512244 2.928798 3.900431 2.501507 0.000000 16 C 3.176497 3.131990 1.395533 3.840304 4.511839 17 C 3.587465 3.661300 1.399165 3.653698 4.950878 18 C 3.694272 4.489283 5.961992 4.305436 2.230616 19 C 4.454754 4.437172 2.456025 4.856173 5.847420 20 C 4.761288 4.832277 2.446541 4.703443 6.200878 21 C 4.949762 2.544950 3.693982 6.184898 5.466035 22 C 3.929837 4.616916 6.230949 4.777436 2.449528 23 C 5.083222 5.115368 2.798112 5.191701 6.548622 24 C 4.965096 5.618477 7.113148 5.363916 3.597459 25 C 5.704960 3.500573 4.340491 6.658282 6.190961 26 C 6.192567 6.758177 8.405196 6.633704 4.742794 27 C 5.259993 5.878921 7.150488 5.428619 4.144950 28 C 7.389829 7.892111 9.521143 7.716172 5.993853 29 C 6.625140 7.151293 8.429710 6.704001 5.531724 30 C 7.583377 8.071299 9.539547 7.753826 6.331505 31 C 8.959081 9.394876 10.844314 9.062021 7.742143 32 H 1.091311 2.839493 2.642965 2.147005 2.104273 33 H 2.801484 1.090268 3.482792 4.163596 2.588695 34 H 2.788719 1.087646 2.844537 4.266249 3.147370 35 H 2.177969 4.218999 3.569343 1.089120 2.774615 36 H 2.179299 4.271175 2.726343 1.091386 3.454542 37 H 2.166140 4.721839 4.032602 1.091954 2.718016 38 H 3.240017 2.427538 2.774146 3.808769 3.778015 39 H 3.784537 3.896103 2.135184 3.675639 4.991723 40 H 5.162228 5.120399 3.429861 5.627842 6.481437 41 H 5.641407 5.735550 3.428697 5.406545 7.056980 42 H 5.137201 2.883344 3.983003 6.455616 5.649022 43 H 4.960690 5.491717 7.227166 5.814023 3.506860 44 H 6.556899 4.483579 5.147888 7.383330 7.029859 45 H 6.372288 6.929022 8.659781 6.930752 4.869210 46 H 4.621263 5.286410 6.319623 4.685604 3.748455 47 H 8.323079 8.790308 10.497957 8.683676 6.885415 48 H 7.090070 7.582152 8.686480 7.037926 6.161473 16 17 18 19 20 16 C 0.000000 17 C 2.368496 0.000000 18 C 6.683613 6.885764 0.000000 19 C 1.385023 2.784651 8.040643 0.000000 20 C 2.755474 1.392945 8.216067 2.425253 0.000000 21 C 3.853724 4.380258 6.857862 4.633171 5.085911 22 C 6.685279 7.344170 1.372742 8.032397 8.603931 23 C 2.362435 2.383634 8.694420 1.384815 1.383861 24 C 7.970951 7.885608 1.474078 9.322145 9.250974 25 C 5.016480 4.472395 7.296538 5.716167 5.230073 26 C 9.178047 9.242239 2.513381 10.541714 10.603055 27 C 8.194930 7.694201 2.492624 9.500985 9.065505 28 C 10.384590 10.253005 3.785477 11.742841 11.628385 29 C 9.523766 8.876788 3.772685 10.814891 10.239758 30 C 10.547681 10.096740 4.284378 11.874976 11.471079 31 C 11.898072 11.323279 5.712626 13.212796 12.689907 32 H 2.755283 3.862198 4.311322 3.981230 4.829124 33 H 4.160126 4.514321 3.663112 5.495369 5.774474 34 H 2.920820 4.139549 4.816222 4.198228 5.139271 35 H 4.575571 3.869153 4.145929 5.590587 5.012676 36 H 3.376230 3.034759 5.373022 4.155277 3.870115 37 H 4.551211 4.654393 4.298556 5.509489 5.594996 38 H 4.065517 2.947300 4.992245 5.128277 4.271744 39 H 3.350555 1.081259 6.699934 3.865873 2.141605 40 H 2.152936 3.866329 8.680834 1.081737 3.409908 41 H 3.837672 2.163940 8.987028 3.400123 1.082253 42 H 3.770716 4.849274 7.127316 4.475857 5.432278 43 H 7.596842 8.378880 2.217102 8.931711 9.624230 44 H 5.910371 5.043230 8.002377 6.512911 5.714646 45 H 9.287843 9.618319 2.743581 10.651193 10.951454 46 H 7.449593 6.748224 2.686921 8.712566 8.109040 47 H 11.307109 11.276479 4.656528 12.672865 12.649747 48 H 9.871741 8.970195 4.638109 11.111831 10.303279 21 22 23 24 25 21 C 0.000000 22 C 6.899365 0.000000 23 C 5.171461 8.875362 0.000000 24 C 7.856147 2.540500 9.866762 0.000000 25 C 2.101000 7.699475 5.782548 7.994174 0.000000 26 C 8.906690 3.026586 11.162933 1.405429 9.119788 27 C 8.022846 3.783050 9.856760 1.404535 7.805088 28 C 9.948538 4.410546 12.283441 2.429620 9.949347 29 C 9.163287 4.963928 11.104965 2.429725 8.755223 30 C 10.071637 5.224014 12.264827 2.810400 9.789299 31 C 11.299202 6.627982 13.544905 4.238657 10.867632 32 H 5.001514 4.212883 4.846245 5.696624 6.107170 33 H 3.198468 3.860342 6.153709 4.696113 3.874224 34 H 2.650758 4.632023 5.131466 6.084608 4.152143 35 H 6.465593 4.911910 5.741720 4.955983 6.609985 36 H 6.226844 5.796476 4.334164 6.432886 6.692143 37 H 7.058288 4.633330 5.944856 5.361902 7.667432 38 H 3.717999 5.720462 5.173625 5.694944 3.198675 39 H 4.749703 7.348395 3.364498 7.533531 4.398849 40 H 5.144385 8.521797 2.160897 10.024830 6.459892 41 H 5.865504 9.477678 2.144399 9.928273 5.697273 42 H 1.078929 6.963753 5.244761 8.239978 3.157577 43 H 7.627689 1.078149 9.839076 2.947445 8.496527 44 H 3.143829 8.517970 6.396139 8.559810 1.079254 45 H 9.059602 2.728270 11.389140 2.164796 9.499354 46 H 7.421210 4.056343 8.968949 2.149244 7.093101 47 H 10.800236 5.065338 13.264759 3.409767 10.862779 48 H 9.486735 5.903978 11.272433 3.409969 8.851788 26 27 28 29 30 26 C 0.000000 27 C 2.414655 0.000000 28 C 1.385661 2.789886 0.000000 29 C 2.789361 1.387249 2.426741 0.000000 30 C 2.415114 2.415383 1.404339 1.402690 0.000000 31 C 3.720751 3.722022 2.454637 2.454436 1.428259 32 H 6.811632 6.166253 8.084661 7.547437 8.414188 33 H 5.785869 5.004292 6.891294 6.247720 7.097603 34 H 7.114571 6.550414 8.337644 7.860888 8.675096 35 H 6.288598 4.764536 7.237162 5.954553 7.100494 36 H 7.717877 6.428271 8.787618 7.674850 8.775995 37 H 6.511143 5.576977 7.615220 6.830393 7.761534 38 H 7.026887 5.357748 7.891337 6.443243 7.643274 39 H 8.922278 7.162884 9.827065 8.255236 9.536494 40 H 11.183463 10.312671 12.432396 11.652737 12.655220 41 H 11.307004 9.614185 12.262138 10.714124 11.998895 42 H 9.220825 8.567647 10.341731 9.762541 10.595543 43 H 2.917259 4.323212 4.251894 5.321594 5.299236 44 H 9.683999 8.222232 10.403004 9.052244 10.118500 45 H 1.082632 3.403094 2.127875 3.871859 3.388279 46 H 3.393649 1.081497 3.871368 2.142652 3.396260 47 H 2.144858 3.872625 1.082744 3.408192 2.159030 48 H 3.872234 2.146445 3.408370 1.082875 2.157321 31 32 33 34 35 31 C 0.000000 32 H 9.815600 0.000000 33 H 8.415518 3.264192 0.000000 34 H 10.036914 2.641274 1.772531 0.000000 35 H 8.344097 3.059201 4.286621 4.779114 0.000000 36 H 10.059671 2.491305 4.735340 4.560977 1.773394 37 H 9.072615 2.466741 4.860277 4.902167 1.771086 38 H 8.813950 4.055928 2.610610 3.477746 3.513508 39 H 10.695203 4.325833 4.558829 4.599964 3.575288 40 H 14.019064 4.506262 6.170830 4.679338 6.457286 41 H 13.157454 5.804213 6.625384 6.135367 5.568544 42 H 11.868477 4.962529 3.584337 2.552750 6.892509 43 H 6.632196 5.142043 4.700277 5.409157 5.965912 44 H 11.100979 7.041958 4.768559 5.203332 7.216565 45 H 4.580568 6.835823 5.978477 7.124139 6.745767 46 H 4.594388 5.616270 4.525501 6.058882 3.918323 47 H 2.677701 8.954540 7.773319 9.169073 8.251449 48 H 2.677560 8.080388 6.738798 8.388059 6.171768 36 37 38 39 40 36 H 0.000000 37 H 1.768416 0.000000 38 H 4.025324 4.838558 0.000000 39 H 3.195596 4.733411 2.460510 0.000000 40 H 4.953621 6.150825 6.104500 4.947548 0.000000 41 H 4.535840 6.298489 4.814301 2.487155 4.297952 42 H 6.480370 7.228928 4.542302 5.396788 4.773430 43 H 6.826387 5.590508 6.714416 8.406180 9.351755 44 H 7.390990 8.423510 3.728308 4.808126 7.291168 45 H 8.015660 6.716316 7.541539 9.410273 11.203510 46 H 5.616388 4.981541 4.455787 6.157508 9.578555 47 H 9.764837 8.521744 8.917059 10.878679 13.323075 48 H 7.929452 7.247819 6.533573 8.242276 12.008153 41 42 43 44 45 41 H 0.000000 42 H 6.301383 0.000000 43 H 10.517845 7.619563 0.000000 44 H 6.001926 4.171274 9.315976 0.000000 45 H 11.726035 9.251641 2.255918 10.144917 0.000000 46 H 8.609188 8.031777 4.801944 7.484770 4.298014 47 H 13.306084 11.145217 4.696016 11.323485 2.447920 48 H 10.675706 10.175147 6.341331 9.032049 4.954711 46 47 48 46 H 0.000000 47 H 4.954108 0.000000 48 H 2.471051 4.303676 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): 0.2702783 0.0616529 0.0586778 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 3073.4997002469 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= 0.000023 -0.000068 -0.000056 Rot= 1.000000 -0.000053 -0.000003 0.000003 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= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1459 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3335. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2640 186. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82258360 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 -0.000006818 0.000007691 -0.000033907 2 9 -0.000002187 0.000000396 -0.000003868 3 9 -0.000056385 -0.000008558 -0.000010742 4 8 -0.000003325 0.000003644 -0.000017370 5 7 -0.000022253 0.000037092 0.000059541 6 7 0.000004863 0.000003469 0.000016749 7 7 -0.000001058 0.000009461 -0.000009198 8 7 0.000016957 0.000008890 -0.000008083 9 7 -0.000028521 -0.000006578 0.000009638 10 6 0.000004068 -0.000035012 0.000036176 11 6 -0.000002029 0.000027756 -0.000008026 12 6 0.000001442 -0.000006133 -0.000022734 13 6 -0.000002756 0.000004106 -0.000036376 14 6 -0.000000494 -0.000006396 0.000003313 15 6 0.000000418 -0.000006381 0.000017900 16 6 0.000016250 -0.000002099 0.000020007 17 6 0.000013251 0.000004176 0.000013472 18 6 0.000007490 0.000012995 -0.000007382 19 6 -0.000044430 -0.000003855 -0.000019626 20 6 -0.000039619 -0.000010493 -0.000001750 21 6 0.000012772 -0.000052534 -0.000016118 22 6 -0.000003914 -0.000014718 0.000008936 23 6 0.000097025 0.000015330 0.000026343 24 6 -0.000000982 -0.000004795 -0.000009682 25 6 -0.000000950 0.000001038 -0.000009013 26 6 0.000004009 0.000011937 -0.000016167 27 6 -0.000005437 -0.000006909 0.000009882 28 6 -0.000025844 -0.000003232 -0.000012011 29 6 0.000009991 -0.000002598 0.000013660 30 6 -0.000001381 0.000001282 -0.000001107 31 6 0.000039800 0.000013305 -0.000017821 32 1 0.000005023 -0.000014502 0.000008909 33 1 0.000000774 0.000003584 0.000001985 34 1 0.000000215 -0.000002714 0.000002443 35 1 -0.000001676 0.000001128 0.000002111 36 1 -0.000005654 0.000000982 -0.000005788 37 1 0.000000471 -0.000002910 -0.000007094 38 1 0.000006108 0.000013583 -0.000001616 39 1 0.000002812 0.000002693 0.000002935 40 1 0.000006184 -0.000000838 0.000002190 41 1 0.000004146 0.000002236 0.000004060 42 1 -0.000003516 0.000000327 0.000008771 43 1 0.000006362 -0.000003232 -0.000002584 44 1 -0.000003413 0.000005703 0.000003757 45 1 -0.000000149 -0.000002989 0.000010616 46 1 -0.000000314 0.000001934 -0.000002762 47 1 0.000003306 0.000000003 0.000001057 48 1 -0.000000629 0.000002735 -0.000003629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097025 RMS 0.000017151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058008 RMS 0.000007851 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= -7.66D-08 DEPred=-6.06D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.72D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00253 0.00356 0.00403 0.00659 Eigenvalues --- 0.00805 0.00890 0.01217 0.01486 0.01508 Eigenvalues --- 0.01653 0.01759 0.01771 0.02031 0.02031 Eigenvalues --- 0.02050 0.02111 0.02116 0.02139 0.02143 Eigenvalues --- 0.02153 0.02156 0.02163 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02298 Eigenvalues --- 0.02360 0.02470 0.02483 0.02906 0.03151 Eigenvalues --- 0.03740 0.04737 0.04785 0.05189 0.05416 Eigenvalues --- 0.05490 0.05503 0.05643 0.05949 0.06244 Eigenvalues --- 0.06992 0.07881 0.08678 0.09432 0.12835 Eigenvalues --- 0.14856 0.15801 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16015 Eigenvalues --- 0.16022 0.16064 0.16079 0.16296 0.17263 Eigenvalues --- 0.17487 0.19010 0.19406 0.21961 0.22232 Eigenvalues --- 0.22616 0.22930 0.23565 0.23758 0.23987 Eigenvalues --- 0.24366 0.24453 0.24779 0.24929 0.24992 Eigenvalues --- 0.25016 0.25221 0.25525 0.25747 0.25958 Eigenvalues --- 0.26893 0.27030 0.28513 0.28691 0.29681 Eigenvalues --- 0.31011 0.31721 0.32281 0.33288 0.34577 Eigenvalues --- 0.34702 0.34796 0.34863 0.35014 0.35255 Eigenvalues --- 0.35326 0.35628 0.35643 0.35696 0.35779 Eigenvalues --- 0.35789 0.35840 0.35914 0.36125 0.36258 Eigenvalues --- 0.36402 0.38401 0.41047 0.41444 0.42017 Eigenvalues --- 0.42663 0.43464 0.44099 0.45147 0.45601 Eigenvalues --- 0.46395 0.46617 0.47000 0.47281 0.47442 Eigenvalues --- 0.47893 0.48344 0.48608 0.49000 0.50649 Eigenvalues --- 0.51634 0.52879 0.54190 0.58397 0.61489 Eigenvalues --- 0.63010 0.68233 1.34067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.06565818D-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: 1.78838 -0.15618 -0.72790 0.09570 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00125201 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33181 -0.00003 0.00017 -0.00010 0.00007 3.33188 R2 3.25426 0.00000 -0.00007 0.00000 -0.00006 3.25420 R3 2.58001 -0.00000 0.00005 -0.00002 0.00003 2.58004 R4 2.56269 0.00006 -0.00011 0.00010 -0.00001 2.56269 R5 2.68023 0.00002 -0.00011 0.00007 -0.00004 2.68019 R6 1.84155 0.00001 -0.00002 0.00002 0.00000 1.84155 R7 2.57195 0.00002 -0.00006 0.00003 -0.00003 2.57192 R8 2.75818 0.00001 0.00001 0.00003 0.00003 2.75821 R9 2.54309 -0.00004 0.00003 -0.00005 -0.00002 2.54307 R10 2.45102 -0.00000 -0.00003 0.00001 -0.00001 2.45100 R11 2.61341 -0.00000 0.00006 -0.00002 0.00005 2.61346 R12 2.50196 -0.00001 -0.00003 0.00000 -0.00003 2.50194 R13 2.50530 0.00002 -0.00001 0.00003 0.00002 2.50532 R14 2.56614 -0.00001 0.00006 -0.00002 0.00004 2.56618 R15 2.18617 -0.00003 0.00003 -0.00002 0.00001 2.18618 R16 2.97196 -0.00001 -0.00001 -0.00004 -0.00004 2.97191 R17 2.93636 0.00000 0.00000 0.00001 0.00001 2.93637 R18 2.91744 0.00001 -0.00003 0.00000 -0.00003 2.91742 R19 2.90845 0.00001 -0.00003 0.00002 -0.00001 2.90844 R20 2.85773 0.00000 -0.00004 0.00001 -0.00003 2.85770 R21 2.06228 0.00001 -0.00002 0.00002 0.00000 2.06228 R22 2.06031 0.00000 0.00001 -0.00000 0.00000 2.06031 R23 2.05535 0.00000 -0.00000 0.00001 0.00000 2.05536 R24 2.63718 0.00001 -0.00007 0.00002 -0.00005 2.63713 R25 2.64404 -0.00001 0.00006 -0.00003 0.00004 2.64407 R26 2.05814 -0.00000 0.00001 -0.00000 0.00001 2.05815 R27 2.06242 0.00001 0.00000 0.00001 0.00001 2.06243 R28 2.06349 0.00000 0.00001 -0.00000 0.00001 2.06350 R29 2.61731 0.00002 0.00001 0.00002 0.00003 2.61735 R30 2.63228 0.00002 -0.00005 0.00003 -0.00002 2.63226 R31 2.04328 0.00000 -0.00000 0.00000 -0.00000 2.04328 R32 2.59411 0.00001 -0.00002 0.00002 -0.00000 2.59410 R33 2.78560 -0.00000 -0.00003 -0.00000 -0.00003 2.78557 R34 2.61692 -0.00002 -0.00002 -0.00002 -0.00004 2.61688 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61512 -0.00001 0.00007 -0.00003 0.00004 2.61516 R37 2.04516 -0.00000 0.00000 -0.00001 -0.00000 2.04516 R38 2.03888 0.00001 -0.00000 0.00001 0.00000 2.03888 R39 2.03741 0.00000 -0.00001 0.00000 -0.00000 2.03740 R40 2.65588 -0.00001 0.00002 -0.00000 0.00001 2.65589 R41 2.65419 -0.00001 -0.00001 -0.00000 -0.00002 2.65417 R42 2.03950 0.00000 -0.00000 0.00000 -0.00000 2.03949 R43 2.61852 -0.00001 0.00004 -0.00002 0.00002 2.61853 R44 2.04588 0.00001 -0.00002 0.00002 -0.00000 2.04588 R45 2.62152 0.00001 0.00001 0.00001 0.00001 2.62153 R46 2.04373 0.00000 0.00001 -0.00000 0.00001 2.04374 R47 2.65382 -0.00001 -0.00002 0.00000 -0.00002 2.65380 R48 2.04609 0.00000 -0.00002 0.00001 -0.00001 2.04608 R49 2.65070 -0.00001 0.00001 -0.00001 0.00000 2.65070 R50 2.04634 0.00000 -0.00002 0.00001 -0.00001 2.04633 R51 2.69902 0.00001 -0.00002 0.00001 -0.00000 2.69902 A1 1.55862 0.00001 -0.00003 0.00002 -0.00001 1.55861 A2 1.88944 0.00001 0.00002 0.00004 0.00005 1.88950 A3 2.10537 -0.00001 0.00001 -0.00002 -0.00000 2.10537 A4 1.90546 0.00001 0.00002 -0.00001 0.00001 1.90547 A5 2.27235 0.00001 -0.00003 0.00002 -0.00001 2.27234 A6 1.96589 0.00001 0.00001 0.00000 0.00001 1.96591 A7 1.79773 0.00000 0.00000 0.00000 0.00001 1.79774 A8 1.79844 0.00001 -0.00003 0.00000 -0.00003 1.79841 A9 1.87101 0.00000 0.00002 0.00001 0.00004 1.87105 A10 1.90233 -0.00000 0.00004 0.00005 0.00009 1.90242 A11 1.92564 -0.00000 0.00001 -0.00001 -0.00001 1.92563 A12 1.92203 0.00000 -0.00007 0.00001 -0.00006 1.92197 A13 1.90775 0.00000 0.00002 -0.00002 0.00000 1.90776 A14 1.93406 -0.00000 -0.00002 -0.00004 -0.00006 1.93400 A15 1.94921 -0.00001 0.00000 -0.00001 -0.00001 1.94920 A16 1.98202 0.00000 -0.00001 0.00003 0.00001 1.98203 A17 1.85343 0.00001 -0.00002 0.00004 0.00002 1.85345 A18 1.92210 0.00001 -0.00003 0.00005 0.00002 1.92212 A19 1.88866 -0.00000 0.00000 -0.00004 -0.00004 1.88862 A20 1.86279 -0.00001 0.00007 -0.00007 -0.00000 1.86278 A21 1.96110 0.00001 -0.00002 0.00005 0.00003 1.96113 A22 1.88664 -0.00001 -0.00003 0.00001 -0.00003 1.88662 A23 1.87195 -0.00000 0.00004 -0.00004 0.00000 1.87195 A24 1.89618 0.00000 0.00005 0.00004 0.00009 1.89627 A25 1.94485 -0.00001 -0.00003 -0.00004 -0.00007 1.94478 A26 1.90155 0.00000 -0.00002 -0.00001 -0.00003 1.90152 A27 2.15183 -0.00001 0.00012 -0.00008 0.00004 2.15186 A28 2.10881 0.00001 -0.00005 0.00005 -0.00000 2.10881 A29 2.02250 0.00000 -0.00006 0.00003 -0.00004 2.02246 A30 1.93321 -0.00000 0.00005 -0.00001 0.00003 1.93325 A31 1.93270 0.00000 0.00000 -0.00000 -0.00000 1.93269 A32 1.91398 0.00001 -0.00000 0.00003 0.00003 1.91401 A33 1.89958 0.00000 -0.00001 -0.00001 -0.00002 1.89956 A34 1.89522 -0.00000 -0.00003 -0.00000 -0.00003 1.89519 A35 1.88816 -0.00000 -0.00000 -0.00000 -0.00000 1.88816 A36 1.97695 -0.00000 -0.00002 0.00000 -0.00002 1.97693 A37 2.10134 -0.00001 -0.00006 -0.00003 -0.00009 2.10125 A38 2.20423 0.00002 0.00008 0.00003 0.00011 2.20434 A39 2.08495 0.00000 -0.00001 -0.00000 -0.00001 2.08494 A40 2.03259 0.00000 -0.00005 0.00002 -0.00003 2.03256 A41 2.16564 -0.00000 0.00006 -0.00002 0.00004 2.16568 A42 2.13598 -0.00000 0.00002 -0.00001 0.00001 2.13598 A43 2.06389 -0.00000 0.00005 -0.00001 0.00004 2.06393 A44 2.08328 0.00001 -0.00007 0.00002 -0.00005 2.08323 A45 1.99640 -0.00001 -0.00003 -0.00000 -0.00004 1.99636 A46 2.08216 -0.00000 -0.00002 0.00000 -0.00001 2.08214 A47 2.20463 0.00001 0.00005 -0.00000 0.00005 2.20468 A48 2.04309 -0.00001 0.00004 -0.00003 0.00000 2.04309 A49 2.11317 -0.00000 -0.00003 -0.00001 -0.00004 2.11313 A50 2.12693 0.00001 -0.00000 0.00004 0.00004 2.12697 A51 2.06431 -0.00000 0.00005 -0.00003 0.00002 2.06433 A52 2.11891 -0.00000 -0.00002 -0.00001 -0.00003 2.11888 A53 2.09996 0.00001 -0.00002 0.00004 0.00001 2.09997 A54 1.92626 -0.00001 -0.00000 0.00001 0.00001 1.92626 A55 2.14708 0.00001 -0.00006 0.00003 -0.00003 2.14704 A56 2.20984 0.00000 0.00006 -0.00003 0.00003 2.20987 A57 1.92687 -0.00001 0.00008 -0.00003 0.00005 1.92692 A58 2.10227 0.00001 -0.00012 0.00004 -0.00008 2.10219 A59 2.25404 -0.00000 0.00004 -0.00001 0.00003 2.25407 A60 2.06580 -0.00001 0.00007 -0.00003 0.00003 2.06583 A61 2.08254 -0.00001 0.00003 -0.00003 -0.00000 2.08253 A62 2.13485 0.00002 -0.00010 0.00007 -0.00003 2.13482 A63 2.12171 -0.00000 0.00007 -0.00002 0.00005 2.12176 A64 2.09360 0.00001 -0.00003 0.00003 -0.00001 2.09360 A65 2.06787 -0.00000 -0.00004 -0.00000 -0.00004 2.06783 A66 1.99687 -0.00001 0.00001 -0.00001 0.00000 1.99687 A67 2.12685 0.00001 -0.00001 0.00003 0.00002 2.12687 A68 2.15946 0.00000 -0.00001 -0.00002 -0.00002 2.15944 A69 2.11237 0.00000 0.00001 -0.00000 0.00001 2.11239 A70 2.10103 -0.00000 0.00005 -0.00000 0.00005 2.10108 A71 2.06976 -0.00000 -0.00006 0.00000 -0.00006 2.06970 A72 2.11165 -0.00000 0.00005 -0.00000 0.00004 2.11169 A73 2.07846 0.00000 -0.00002 0.00002 0.00001 2.07847 A74 2.09307 -0.00000 -0.00003 -0.00002 -0.00005 2.09302 A75 2.09280 0.00001 -0.00000 0.00002 0.00002 2.09282 A76 2.09736 -0.00001 -0.00002 -0.00002 -0.00003 2.09733 A77 2.09302 -0.00000 0.00002 -0.00000 0.00002 2.09303 A78 2.09327 0.00001 -0.00002 0.00001 -0.00001 2.09326 A79 2.09744 -0.00000 0.00002 -0.00002 0.00000 2.09745 A80 2.09247 -0.00000 -0.00000 0.00001 0.00000 2.09248 A81 2.08840 -0.00001 -0.00000 -0.00002 -0.00002 2.08838 A82 2.09653 0.00001 0.00001 0.00001 0.00002 2.09655 A83 2.09826 0.00000 -0.00001 0.00001 -0.00000 2.09826 A84 3.14094 0.00000 -0.00026 0.00024 -0.00002 3.14091 A85 3.14111 -0.00000 0.00038 -0.00029 0.00009 3.14120 D1 0.00900 -0.00000 0.00004 -0.00012 -0.00008 0.00892 D2 3.11398 -0.00000 0.00010 -0.00013 -0.00003 3.11395 D3 -0.00592 0.00000 -0.00004 0.00015 0.00012 -0.00580 D4 3.13271 0.00000 0.00013 0.00008 0.00022 3.13293 D5 -2.77287 0.00000 0.00043 0.00005 0.00048 -2.77238 D6 -0.69287 0.00001 0.00038 0.00010 0.00048 -0.69239 D7 1.43454 0.00000 0.00039 0.00007 0.00046 1.43499 D8 -3.14156 -0.00000 -0.00001 -0.00003 -0.00004 3.14158 D9 -0.00326 0.00000 -0.00014 0.00017 0.00003 -0.00323 D10 -1.00759 -0.00000 0.00014 -0.00028 -0.00015 -1.00774 D11 1.08461 0.00000 0.00017 -0.00020 -0.00004 1.08458 D12 3.13257 -0.00000 0.00016 -0.00024 -0.00008 3.13249 D13 2.13806 -0.00001 0.00030 -0.00052 -0.00022 2.13784 D14 -2.05292 -0.00000 0.00033 -0.00044 -0.00011 -2.05303 D15 -0.00496 -0.00001 0.00032 -0.00048 -0.00016 -0.00512 D16 -0.00031 -0.00001 0.00020 -0.00028 -0.00008 -0.00039 D17 -3.13713 -0.00000 0.00001 -0.00003 -0.00001 -3.13714 D18 3.13759 -0.00000 0.00005 -0.00006 -0.00001 3.13758 D19 0.00077 0.00000 -0.00014 0.00019 0.00006 0.00082 D20 -0.00944 0.00000 -0.00004 0.00006 0.00002 -0.00943 D21 -3.11185 0.00000 -0.00010 0.00007 -0.00003 -3.11188 D22 0.00483 0.00000 0.00001 0.00007 0.00008 0.00491 D23 -3.13434 -0.00000 -0.00004 -0.00004 -0.00008 -3.13442 D24 0.00588 0.00000 0.00004 -0.00001 0.00003 0.00591 D25 -3.13900 -0.00000 0.00007 -0.00010 -0.00004 -3.13904 D26 0.00364 0.00001 -0.00017 0.00026 0.00009 0.00373 D27 3.14024 0.00000 0.00003 -0.00001 0.00002 3.14027 D28 -0.00609 -0.00000 0.00008 -0.00016 -0.00008 -0.00617 D29 3.13885 -0.00000 0.00005 -0.00006 -0.00001 3.13885 D30 -0.91626 -0.00000 -0.00014 0.00013 -0.00001 -0.91627 D31 1.27006 0.00000 -0.00019 0.00021 0.00002 1.27008 D32 -2.97147 0.00000 -0.00013 0.00016 0.00003 -2.97143 D33 -2.98353 -0.00000 -0.00016 0.00006 -0.00011 -2.98364 D34 -0.79721 0.00000 -0.00021 0.00013 -0.00008 -0.79729 D35 1.24445 0.00000 -0.00015 0.00009 -0.00006 1.24439 D36 1.17103 -0.00000 -0.00011 0.00011 0.00001 1.17103 D37 -2.92584 0.00000 -0.00015 0.00019 0.00004 -2.92581 D38 -0.88418 0.00000 -0.00010 0.00015 0.00005 -0.88413 D39 1.14382 -0.00000 -0.00027 -0.00001 -0.00028 1.14354 D40 -0.94284 -0.00000 -0.00025 -0.00007 -0.00032 -0.94316 D41 -3.03796 -0.00000 -0.00025 -0.00006 -0.00031 -3.03827 D42 -3.09144 -0.00000 -0.00026 0.00004 -0.00022 -3.09166 D43 1.10509 -0.00000 -0.00024 -0.00002 -0.00026 1.10483 D44 -0.99003 0.00000 -0.00024 -0.00001 -0.00024 -0.99028 D45 -0.97848 0.00000 -0.00029 0.00000 -0.00029 -0.97877 D46 -3.06514 0.00000 -0.00027 -0.00006 -0.00034 -3.06547 D47 1.12293 0.00000 -0.00027 -0.00004 -0.00032 1.12261 D48 -3.10117 0.00000 -0.00022 0.00007 -0.00015 -3.10132 D49 0.05132 0.00000 -0.00019 0.00002 -0.00018 0.05114 D50 1.12875 0.00000 -0.00027 0.00008 -0.00019 1.12856 D51 -2.00194 -0.00000 -0.00024 0.00002 -0.00022 -2.00216 D52 -0.99262 -0.00000 -0.00018 0.00010 -0.00008 -0.99270 D53 2.15987 -0.00000 -0.00015 0.00004 -0.00011 2.15976 D54 1.12844 -0.00000 -0.00033 0.00018 -0.00015 1.12829 D55 -0.98079 0.00000 -0.00035 0.00021 -0.00014 -0.98093 D56 -3.06323 -0.00000 -0.00035 0.00019 -0.00015 -3.06339 D57 -1.09070 -0.00000 -0.00029 0.00012 -0.00017 -1.09088 D58 3.08326 -0.00000 -0.00031 0.00015 -0.00017 3.08310 D59 1.00082 -0.00000 -0.00031 0.00013 -0.00018 1.00064 D60 -3.12082 0.00000 -0.00036 0.00020 -0.00016 -3.12097 D61 1.05315 0.00001 -0.00038 0.00023 -0.00015 1.05300 D62 -1.02930 0.00000 -0.00037 0.00021 -0.00016 -1.02946 D63 1.92061 0.00000 0.00030 0.00003 0.00033 1.92093 D64 -1.26272 0.00000 0.00037 0.00001 0.00038 -1.26234 D65 -2.16184 0.00000 0.00027 0.00007 0.00034 -2.16150 D66 0.93802 0.00000 0.00033 0.00006 0.00039 0.93841 D67 -0.11559 -0.00000 0.00030 0.00001 0.00030 -0.11529 D68 2.98427 -0.00000 0.00036 -0.00001 0.00035 2.98462 D69 0.00775 -0.00000 -0.00002 -0.00002 -0.00004 0.00771 D70 -3.13454 -0.00000 -0.00001 -0.00004 -0.00005 -3.13459 D71 3.13893 0.00000 -0.00005 0.00004 -0.00001 3.13893 D72 -0.00335 0.00000 -0.00004 0.00002 -0.00002 -0.00337 D73 3.13459 0.00000 0.00002 0.00003 0.00004 3.13464 D74 0.00228 0.00000 0.00003 0.00001 0.00004 0.00232 D75 0.00313 -0.00000 0.00004 -0.00003 0.00002 0.00314 D76 -3.12918 -0.00000 0.00006 -0.00004 0.00002 -3.12917 D77 -3.14070 -0.00000 0.00003 -0.00003 0.00000 -3.14070 D78 0.00146 -0.00000 0.00002 -0.00003 -0.00000 0.00146 D79 0.00157 0.00000 0.00002 -0.00001 0.00002 0.00158 D80 -3.13945 0.00000 0.00002 -0.00001 0.00001 -3.13944 D81 -0.00121 0.00000 -0.00003 0.00003 -0.00000 -0.00122 D82 -3.14042 -0.00000 -0.00001 0.00000 -0.00001 -3.14043 D83 3.13100 0.00000 -0.00004 0.00004 -0.00000 3.13099 D84 -0.00821 -0.00000 -0.00002 0.00001 -0.00001 -0.00822 D85 0.00211 -0.00000 0.00002 -0.00016 -0.00014 0.00197 D86 -3.13619 -0.00000 -0.00017 -0.00008 -0.00025 -3.13644 D87 3.14107 -0.00000 0.00008 -0.00004 0.00004 3.14111 D88 0.00277 0.00000 -0.00011 0.00004 -0.00007 0.00270 D89 -3.03862 -0.00001 -0.00220 -0.00010 -0.00229 -3.04091 D90 0.10401 -0.00001 -0.00221 -0.00009 -0.00230 0.10171 D91 0.10572 -0.00001 -0.00225 -0.00022 -0.00247 0.10325 D92 -3.03484 -0.00001 -0.00227 -0.00022 -0.00248 -3.03732 D93 -3.14148 0.00000 0.00000 0.00000 0.00001 -3.14148 D94 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D95 -0.00047 0.00000 0.00001 0.00000 0.00001 -0.00046 D96 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D97 3.14133 -0.00000 -0.00000 -0.00001 -0.00001 3.14132 D98 -0.00076 -0.00000 0.00001 -0.00001 -0.00001 -0.00077 D99 -0.00262 -0.00000 -0.00002 0.00001 -0.00001 -0.00263 D100 3.13847 0.00000 -0.00001 0.00001 -0.00000 3.13847 D101 -3.13640 -0.00000 -0.00013 -0.00001 -0.00013 -3.13653 D102 0.01200 -0.00000 -0.00025 -0.00001 -0.00026 0.01174 D103 0.00417 -0.00000 -0.00012 -0.00001 -0.00012 0.00405 D104 -3.13061 -0.00000 -0.00024 -0.00001 -0.00025 -3.13086 D105 3.13729 0.00000 0.00011 0.00001 0.00012 3.13741 D106 -0.00301 -0.00000 0.00010 -0.00000 0.00010 -0.00291 D107 -0.00330 0.00000 0.00010 0.00001 0.00010 -0.00319 D108 3.13959 0.00000 0.00009 -0.00000 0.00009 3.13967 D109 -0.00227 0.00000 0.00006 0.00000 0.00006 -0.00221 D110 -3.14030 -0.00000 -0.00001 -0.00001 -0.00002 -3.14032 D111 3.13263 0.00000 0.00018 0.00000 0.00019 3.13282 D112 -0.00540 0.00000 0.00011 -0.00001 0.00011 -0.00529 D113 0.00054 -0.00000 -0.00002 -0.00001 -0.00003 0.00051 D114 -3.13998 -0.00000 -0.00003 -0.00000 -0.00004 -3.14001 D115 3.14083 -0.00000 -0.00001 0.00001 -0.00001 3.14082 D116 0.00031 0.00000 -0.00003 0.00001 -0.00002 0.00029 D117 -0.00057 0.00000 0.00002 0.00000 0.00002 -0.00055 D118 3.14154 -0.00000 -0.00002 0.00001 -0.00001 3.14153 D119 3.13746 0.00000 0.00009 0.00001 0.00010 3.13756 D120 -0.00361 0.00000 0.00005 0.00002 0.00006 -0.00354 D121 0.00143 -0.00000 -0.00004 0.00000 -0.00004 0.00140 D122 -3.14068 0.00000 0.00000 -0.00001 -0.00000 -3.14068 D123 -3.14123 -0.00000 -0.00002 -0.00000 -0.00002 -3.14126 D124 -0.00016 0.00000 0.00002 -0.00001 0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008197 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-5.049860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747280 -1.703339 2.556484 2 9 0 -3.578197 -1.133522 1.755649 3 9 0 -7.061782 -1.205232 -1.386702 4 8 0 -0.921040 0.293799 -1.310842 5 7 0 -2.137843 2.081809 0.702272 6 7 0 1.560756 -1.013513 0.219767 7 7 0 -1.826365 2.805683 -0.407372 8 7 0 -3.450052 3.838023 0.767801 9 7 0 8.711227 0.921402 -1.612964 10 6 0 -1.587928 -0.203228 -0.162020 11 6 0 -0.888311 -1.555041 0.233490 12 6 0 -1.446970 0.828912 0.990932 13 6 0 -3.074803 -0.471700 -0.479094 14 6 0 -0.809170 -2.524544 -0.959226 15 6 0 0.482078 -1.370001 0.845558 16 6 0 -3.991742 -0.921487 0.471880 17 6 0 -3.577895 -0.282681 -1.770948 18 6 0 2.666658 -0.967492 1.048931 19 6 0 -5.326702 -1.175121 0.203759 20 6 0 -4.911222 -0.522704 -2.094824 21 6 0 -3.107590 2.716468 1.386236 22 6 0 2.411367 -1.309493 2.353644 23 6 0 -5.759374 -0.965224 -1.094853 24 6 0 3.971303 -0.569679 0.489910 25 6 0 -2.642610 3.844763 -0.324015 26 6 0 5.147317 -0.621165 1.257758 27 6 0 4.058455 -0.125138 -0.839557 28 6 0 6.367031 -0.238870 0.722757 29 6 0 5.274275 0.259128 -1.385999 30 6 0 6.439752 0.205873 -0.607302 31 6 0 7.694553 0.601095 -1.163358 32 1 0 -1.516551 -2.009613 1.001372 33 1 0 -0.388963 1.050555 1.133005 34 1 0 -1.855054 0.442600 1.922172 35 1 0 -0.172582 -2.119415 -1.744606 36 1 0 -1.802134 -2.711437 -1.371817 37 1 0 -0.391758 -3.478458 -0.630309 38 1 0 -1.092435 1.251092 -1.373143 39 1 0 -2.897613 0.054018 -2.540991 40 1 0 -5.996083 -1.521239 0.979830 41 1 0 -5.283297 -0.372177 -3.099896 42 1 0 -3.520930 2.337915 2.308156 43 1 0 3.088463 -1.349984 3.191679 44 1 0 -2.649648 4.624934 -1.069717 45 1 0 5.117256 -0.968354 2.282769 46 1 0 3.159872 -0.083310 -1.439926 47 1 0 7.264573 -0.285255 1.326571 48 1 0 5.326029 0.601163 -2.412127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435739 0.000000 3 F 8.762322 4.692002 0.000000 4 O 4.661337 4.301290 6.321516 0.000000 5 N 5.107777 3.677305 6.278027 2.954693 0.000000 6 N 2.568628 5.364902 8.773008 3.195488 4.847006 7 N 5.978242 4.823371 6.667543 2.818765 1.361000 8 N 7.178000 5.070358 6.566651 4.824747 2.193280 9 N 9.364722 12.907370 15.917336 9.657419 11.153887 10 C 3.885073 2.916174 5.697977 1.418297 2.504157 11 C 2.844899 3.119316 6.392115 2.409200 3.873985 12 C 3.698376 2.996342 6.427830 2.420973 1.459582 13 C 5.033884 2.384427 4.154254 2.432383 2.965455 14 C 3.931557 4.119830 6.404567 2.842394 5.073897 15 C 1.763155 4.167736 7.868924 3.063826 4.335840 16 C 5.235953 1.365299 3.599998 3.752896 3.536921 17 C 6.281089 3.627784 3.624392 2.757337 3.712327 18 C 2.549156 6.286909 10.031519 4.475596 5.701021 19 C 6.535104 2.338239 2.353928 4.884833 4.585294 20 C 7.419381 4.120218 2.364781 4.147632 4.722166 21 C 5.980317 3.896198 6.221298 4.233739 1.345737 22 C 1.722047 6.021914 10.185363 5.206145 5.909592 23 C 7.497575 3.593219 1.356115 5.004125 5.062563 24 C 3.993775 7.675609 11.209575 5.284253 6.663119 25 C 7.111263 5.475732 6.794177 4.067797 2.101443 26 C 4.713609 8.754712 12.505855 6.652806 7.790262 27 C 4.998769 8.128369 11.185957 5.019262 6.755883 28 C 6.090059 10.038667 13.627792 7.585199 8.815830 29 C 6.315705 9.496088 12.422667 6.195868 7.913440 30 C 6.786669 10.379635 13.597431 7.394861 8.877458 31 C 8.210495 11.773036 14.868158 8.622333 10.116773 32 H 2.763532 2.363653 6.090937 3.317631 4.149120 33 H 3.301707 3.915238 7.480910 2.613078 2.075475 34 H 3.432135 2.341177 6.385453 3.368516 2.062797 35 H 4.417991 4.982167 6.958801 2.563580 5.244019 36 H 4.790336 3.927500 5.471085 3.132330 5.233522 37 H 3.821532 4.620056 7.087235 3.869520 5.978390 38 H 5.249304 4.653465 6.454984 0.974509 2.467856 39 H 6.508287 4.509386 4.500933 2.340428 3.899736 40 H 6.927622 2.568734 2.614584 5.856415 5.286303 41 H 8.374634 5.202243 2.606152 4.761673 5.511117 42 H 5.883113 3.515596 6.224428 4.902549 2.134803 43 H 2.451422 6.823005 11.135978 6.249067 6.729683 44 H 8.045837 6.481104 7.318350 4.669577 3.141556 45 H 4.439799 8.712981 12.722032 7.139194 8.027324 46 H 4.941294 7.531017 10.283179 4.100332 6.110854 47 H 6.782239 10.884362 14.610020 8.619485 9.715872 48 H 7.138821 9.983222 12.560749 6.350840 8.221993 6 7 8 9 10 6 N 0.000000 7 N 5.143166 0.000000 8 N 6.996138 2.254577 0.000000 9 N 7.630991 10.772410 12.730728 0.000000 10 C 3.273612 3.028300 4.545744 10.461483 0.000000 11 C 2.508261 4.506281 5.994426 10.084309 1.572669 12 C 3.610491 2.450881 3.621723 10.487030 1.553860 13 C 4.719150 3.507846 4.502141 11.922118 1.543830 14 C 3.047916 5.454406 7.102052 10.145929 2.574977 15 C 1.297014 4.933060 6.526194 8.888968 2.580987 16 C 5.558981 4.399289 4.799369 13.004163 2.587673 17 C 5.559029 3.803313 4.841672 12.348980 2.560260 18 C 1.382985 6.045240 7.783711 6.869529 4.489098 19 C 6.889372 5.335976 5.382525 14.309414 3.880309 20 C 6.890916 4.841694 5.417156 13.707252 3.857730 21 C 6.088256 2.206020 1.325756 12.324848 3.637457 22 C 2.316155 6.520449 7.960406 7.771686 4.852499 23 C 7.437397 5.491897 5.645674 14.602263 4.341863 24 C 2.465908 6.768393 8.636063 5.395579 5.609309 25 C 6.447234 1.323968 1.357965 11.794789 4.186267 26 C 3.754301 7.946583 9.697379 4.829287 6.895938 27 C 2.854798 6.588445 8.641060 4.831325 5.687424 28 C 4.894216 8.813526 10.630062 3.506719 8.004091 29 C 4.241264 7.606691 9.672705 3.507529 6.985823 30 C 5.096621 8.667623 10.625048 2.585137 8.050422 31 C 6.491799 9.802020 11.764748 1.156879 9.370915 32 H 3.327603 5.026691 6.163427 10.955959 2.149791 33 H 2.982580 2.742146 4.156155 9.506340 2.164851 34 H 4.084876 3.318398 3.924983 11.152253 2.198251 35 H 2.843632 5.364679 7.248798 9.390738 2.859992 36 H 4.089636 5.600836 7.084422 11.125935 2.792956 37 H 3.257437 6.449669 8.052253 10.158185 3.518131 38 H 3.834739 1.971832 4.102952 9.812136 1.956369 39 H 5.351492 3.643016 5.056876 11.678132 2.727811 40 H 7.611918 6.167101 5.937080 15.132549 4.740549 41 H 7.633646 5.412843 6.003804 14.132623 4.723920 42 H 6.435602 3.234880 2.151289 12.923133 4.036791 43 H 3.358476 7.374163 8.691536 7.736877 5.867792 44 H 7.154185 2.103846 2.153218 11.961637 5.026163 45 H 4.111777 8.348299 9.939576 5.627125 7.177876 46 H 2.485363 5.854487 7.996375 5.644194 4.918234 47 H 5.855673 9.757337 11.494209 3.491374 8.977160 48 H 4.869427 7.748270 9.879717 3.492962 7.315246 11 12 13 14 15 11 C 0.000000 12 C 2.563016 0.000000 13 C 2.542076 2.549982 0.000000 14 C 1.539082 3.931358 3.094800 0.000000 15 C 1.512228 2.928750 3.900391 2.501507 0.000000 16 C 3.176398 3.131961 1.395507 3.840133 4.511748 17 C 3.587553 3.661210 1.399184 3.653858 4.950934 18 C 3.694314 4.489139 5.961966 4.305634 2.230641 19 C 4.454721 4.437128 2.456041 4.856086 5.847376 20 C 4.761363 4.832163 2.446553 4.703592 6.200923 21 C 4.949728 2.544953 3.693906 6.184830 5.466010 22 C 3.929787 4.616983 6.230920 4.777376 2.449519 23 C 5.083270 5.115296 2.798151 5.191762 6.548646 24 C 4.965132 5.618253 7.113099 5.364179 3.597457 25 C 5.704932 3.500571 4.340816 6.658307 6.190746 26 C 6.192742 6.757110 8.404894 6.634577 4.742902 27 C 5.259899 5.879677 7.150762 5.428189 4.144848 28 C 7.389971 7.891178 9.520866 7.716945 5.993931 29 C 6.625060 7.151894 8.429928 6.703675 5.531641 30 C 7.583420 8.071116 9.539513 7.754090 6.331514 31 C 8.959110 9.394696 10.844267 9.062262 7.742141 32 H 1.091313 2.839397 2.642935 2.146972 2.104257 33 H 2.801357 1.090270 3.482794 4.163573 2.588518 34 H 2.788692 1.087648 2.844259 4.266177 3.147508 35 H 2.177992 4.218989 3.569226 1.089126 2.774734 36 H 2.179297 4.271159 2.726365 1.091392 3.454537 37 H 2.166160 4.721793 4.032640 1.091958 2.717971 38 H 3.239957 2.427505 2.774368 3.808804 3.777811 39 H 3.784721 3.896063 2.135227 3.675942 4.991879 40 H 5.162121 5.120328 3.429850 5.627666 6.481317 41 H 5.641502 5.735407 3.428696 5.406752 7.057040 42 H 5.137122 2.883310 3.982678 6.455458 5.649062 43 H 4.960611 5.491906 7.227158 5.813876 3.506840 44 H 6.556885 4.483580 5.148326 7.383400 7.029597 45 H 6.372643 6.927343 8.659352 6.932156 4.869473 46 H 4.621050 5.288120 6.320223 4.684441 3.748279 47 H 8.323263 8.788914 10.497518 8.684735 6.885513 48 H 7.089889 7.583284 8.686865 7.037160 6.161320 16 17 18 19 20 16 C 0.000000 17 C 2.368463 0.000000 18 C 6.683517 6.885864 0.000000 19 C 1.385040 2.784643 8.040598 0.000000 20 C 2.755438 1.392935 8.216160 2.425233 0.000000 21 C 3.853893 4.379941 6.857643 4.633268 5.085577 22 C 6.685163 7.344240 1.372739 8.032296 8.603965 23 C 2.362432 2.383657 8.694471 1.384794 1.383882 24 C 7.970834 7.885699 1.474063 9.322089 9.251071 25 C 5.017045 4.472601 7.295965 5.716828 5.230404 26 C 9.177701 9.242129 2.513408 10.541482 10.603004 27 C 8.195103 7.694553 2.492599 9.501165 9.065807 28 C 10.384272 10.252904 3.785504 11.742628 11.628341 29 C 9.523898 8.877086 3.772685 10.815041 10.240021 30 C 10.547590 10.096832 4.284407 11.874949 11.471189 31 C 11.897973 11.323352 5.712654 13.212760 12.690000 32 H 2.755168 3.862278 4.311323 3.981183 4.829195 33 H 4.160055 4.514393 3.662840 5.495306 5.774500 34 H 2.920534 4.139245 4.816304 4.197892 5.138894 35 H 4.575350 3.869166 4.146330 5.590418 5.012669 36 H 3.376022 3.035044 5.373217 4.155152 3.870365 37 H 4.551132 4.654623 4.298686 5.509510 5.595252 38 H 4.065734 2.947578 4.991928 5.128561 4.272038 39 H 3.350540 1.081257 6.700159 3.865864 2.141564 40 H 2.152927 3.866320 8.680696 1.081737 3.409911 41 H 3.837635 2.163911 8.987155 3.400109 1.082252 42 H 3.770581 4.848696 7.127244 4.475569 5.431601 43 H 7.596725 8.378970 2.217113 8.931587 9.624265 44 H 5.911051 5.043615 8.001688 6.513754 5.715219 45 H 9.287377 9.618130 2.743682 10.650882 10.951361 46 H 7.450043 6.748840 2.686903 8.712961 8.109533 47 H 11.306632 11.276247 4.656540 12.672521 12.649598 48 H 9.872022 8.970627 4.638088 11.112097 10.303643 21 22 23 24 25 21 C 0.000000 22 C 6.899502 0.000000 23 C 5.171326 8.875340 0.000000 24 C 7.855755 2.540518 9.866814 0.000000 25 C 2.101003 7.699279 5.783111 7.993349 0.000000 26 C 8.905042 3.026579 11.162843 1.405436 9.117536 27 C 8.023782 3.783137 9.857012 1.404527 7.805778 28 C 9.946993 4.410590 12.283363 2.429643 9.947131 29 C 9.164030 4.964045 11.105188 2.429751 8.755664 30 C 10.071197 5.224119 12.264904 2.810444 9.788313 31 C 11.298739 6.628099 13.544969 4.238702 10.866592 32 H 5.001536 4.212760 4.846283 5.696626 6.107239 33 H 3.198487 3.860263 6.153700 4.695813 3.874201 34 H 2.650764 4.632316 5.131093 6.084614 4.152146 35 H 6.465462 4.912069 5.741654 4.956463 6.609881 36 H 6.226815 5.796387 4.334250 6.433174 6.692387 37 H 7.058278 4.633131 5.945035 5.362107 7.667445 38 H 3.717841 5.720330 5.173956 5.694526 3.198568 39 H 4.749299 7.348598 3.364498 7.533749 4.398836 40 H 5.144581 8.521585 2.160901 10.024683 6.460632 41 H 5.865050 9.477739 2.144424 9.928411 5.697484 42 H 1.078930 6.964036 5.244219 8.239762 3.157588 43 H 7.628023 1.078147 9.839036 2.947514 8.496511 44 H 3.143828 8.517670 6.396944 8.558823 1.079254 45 H 9.057029 2.728229 11.389005 2.164831 9.496154 46 H 7.423411 4.056471 8.969381 2.149242 7.095338 47 H 10.797947 5.065328 13.264572 3.409769 10.859731 48 H 9.488308 5.904103 11.272752 3.409981 8.853268 26 27 28 29 30 26 C 0.000000 27 C 2.414621 0.000000 28 C 1.385669 2.789854 0.000000 29 C 2.789352 1.387255 2.426720 0.000000 30 C 2.415126 2.415386 1.404330 1.402691 0.000000 31 C 3.720770 3.722025 2.454645 2.454436 1.428258 32 H 6.811802 6.166113 8.084802 7.547320 8.414212 33 H 5.784514 5.005276 6.890165 6.248520 7.097430 34 H 7.113806 6.551264 8.337007 7.861615 8.675142 35 H 6.289695 4.764233 7.238153 5.954352 7.100943 36 H 7.718728 6.427966 8.788406 7.674635 8.776325 37 H 6.512317 5.576103 7.616229 6.829681 7.761724 38 H 7.025774 5.358208 7.890274 6.443536 7.642830 39 H 8.922290 7.163369 9.827078 8.255654 9.536698 40 H 11.183145 10.312758 12.432101 11.652802 12.655113 41 H 11.307027 9.614494 12.262161 10.714398 11.999044 42 H 9.219435 8.568652 10.340459 9.763389 10.595314 43 H 2.917208 4.323424 4.251959 5.321856 5.299442 44 H 9.681495 8.222822 10.400484 9.052561 10.117269 45 H 1.082631 3.403086 2.127844 3.871850 3.388261 46 H 3.393630 1.081500 3.871339 2.142631 3.396248 47 H 2.144842 3.872589 1.082740 3.408178 2.159028 48 H 3.872219 2.146447 3.408349 1.082869 2.157320 31 32 33 34 35 31 C 0.000000 32 H 9.815614 0.000000 33 H 8.415374 3.263956 0.000000 34 H 10.036962 2.641175 1.772517 0.000000 35 H 8.344509 3.059200 4.286744 4.779110 0.000000 36 H 10.059989 2.491212 4.735374 4.560824 1.773388 37 H 9.072779 2.466789 4.860169 4.902151 1.771071 38 H 8.813493 4.055908 2.610722 3.477693 3.513464 39 H 10.695379 4.325996 4.559020 4.599756 3.575449 40 H 14.018953 4.506127 6.170687 4.678973 6.457052 41 H 13.157584 5.804307 6.625415 6.134972 5.568578 42 H 11.868235 4.962481 3.584340 2.552713 6.892322 43 H 6.632429 5.141859 4.700343 5.409563 5.966016 44 H 11.099664 7.042055 4.768529 5.203336 7.216479 45 H 4.580548 6.836197 5.976320 7.122776 6.747375 46 H 4.594369 5.616005 4.527677 6.060509 3.917116 47 H 2.677731 8.954736 7.771646 9.167994 8.252729 48 H 2.677561 8.080162 6.740256 8.389234 6.171049 36 37 38 39 40 36 H 0.000000 37 H 1.768421 0.000000 38 H 4.025582 4.838532 0.000000 39 H 3.196058 4.733751 2.460797 0.000000 40 H 4.953384 6.150748 6.104757 4.947538 0.000000 41 H 4.536176 6.298809 4.814561 2.487068 4.297973 42 H 6.480156 7.228865 4.542107 5.396197 4.773249 43 H 6.826199 5.590164 6.714396 8.406417 9.351502 44 H 7.391339 8.423545 3.728242 4.808264 7.292099 45 H 8.017000 6.718325 7.540020 9.410209 11.203108 46 H 5.615443 4.979617 4.457265 6.158273 9.578850 47 H 9.765902 8.523223 8.915628 10.878565 13.322646 48 H 7.928825 7.246466 6.534415 8.242831 12.008337 41 42 43 44 45 41 H 0.000000 42 H 6.300601 0.000000 43 H 10.517909 7.620058 0.000000 44 H 6.002404 4.171285 9.315851 0.000000 45 H 11.726040 9.249341 2.255606 10.141442 0.000000 46 H 8.609649 8.033901 4.802221 7.486998 4.298036 47 H 13.306022 11.143232 4.695974 11.320068 2.447838 48 H 10.676058 10.176741 6.341634 9.033505 4.954697 46 47 48 46 H 0.000000 47 H 4.954075 0.000000 48 H 2.471014 4.303668 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): 0.2702652 0.0616547 0.0586789 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 3073.4962296542 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= 0.000031 -0.000060 -0.000007 Rot= 1.000000 -0.000048 -0.000005 0.000003 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= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3104 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3391 1650. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82258368 A.U. after 9 cycles NFock= 9 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 -0.000016826 0.000000814 -0.000046294 2 9 -0.000007014 0.000001417 -0.000008680 3 9 -0.000056095 -0.000009172 -0.000009799 4 8 0.000006045 0.000009150 -0.000018978 5 7 -0.000020771 0.000012964 0.000062138 6 7 0.000009347 -0.000001331 0.000019243 7 7 0.000007151 0.000005897 -0.000020558 8 7 0.000023322 -0.000010015 -0.000022273 9 7 -0.000040009 -0.000006660 0.000014177 10 6 -0.000000933 -0.000028543 0.000050296 11 6 -0.000002870 0.000020527 -0.000016061 12 6 0.000000342 0.000005459 -0.000021668 13 6 -0.000009626 0.000008435 -0.000064282 14 6 0.000002791 -0.000013183 -0.000007233 15 6 0.000007242 -0.000004698 0.000040102 16 6 0.000003947 -0.000008101 0.000040049 17 6 0.000014369 0.000003220 0.000017777 18 6 -0.000011656 0.000005246 -0.000014935 19 6 -0.000031567 -0.000005229 -0.000005620 20 6 -0.000048767 -0.000014130 0.000003805 21 6 0.000012238 -0.000037720 -0.000008327 22 6 0.000006394 -0.000006120 0.000019167 23 6 0.000104167 0.000022543 0.000007255 24 6 0.000011507 -0.000002490 -0.000007939 25 6 -0.000012752 0.000019239 0.000008152 26 6 0.000011195 0.000012434 -0.000016510 27 6 -0.000006844 0.000000519 -0.000009888 28 6 -0.000034730 -0.000007639 -0.000002180 29 6 0.000009309 -0.000006129 0.000025139 30 6 -0.000005622 0.000006093 -0.000010348 31 6 0.000051814 0.000009968 -0.000020450 32 1 0.000008016 -0.000012281 0.000008511 33 1 -0.000000240 0.000002003 -0.000003804 34 1 0.000001131 -0.000000402 0.000002010 35 1 -0.000002253 0.000003379 0.000005166 36 1 -0.000003120 0.000001635 -0.000003998 37 1 -0.000002260 -0.000000686 -0.000005149 38 1 0.000003395 0.000011259 -0.000001179 39 1 0.000008076 0.000003925 0.000006562 40 1 0.000004040 -0.000000921 0.000000642 41 1 0.000001349 0.000001528 0.000003829 42 1 -0.000005090 0.000003411 0.000008769 43 1 0.000009811 -0.000001237 -0.000005197 44 1 -0.000003031 0.000004785 0.000002411 45 1 -0.000001209 -0.000003922 0.000010890 46 1 0.000001011 0.000000121 0.000001007 47 1 0.000006487 0.000000456 0.000001583 48 1 -0.000001211 0.000004184 -0.000007330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104167 RMS 0.000019261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057635 RMS 0.000008844 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= -7.52D-08 DEPred=-5.05D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.12D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00259 0.00324 0.00373 0.00653 Eigenvalues --- 0.00808 0.00892 0.01222 0.01488 0.01516 Eigenvalues --- 0.01652 0.01758 0.01783 0.02029 0.02045 Eigenvalues --- 0.02050 0.02111 0.02116 0.02140 0.02148 Eigenvalues --- 0.02153 0.02156 0.02163 0.02187 0.02193 Eigenvalues --- 0.02228 0.02241 0.02281 0.02284 0.02297 Eigenvalues --- 0.02362 0.02470 0.02481 0.02911 0.03331 Eigenvalues --- 0.03794 0.04724 0.04819 0.05205 0.05400 Eigenvalues --- 0.05498 0.05632 0.05719 0.05899 0.06279 Eigenvalues --- 0.06968 0.07915 0.08734 0.09435 0.12889 Eigenvalues --- 0.14888 0.15899 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16023 0.16057 0.16136 0.16388 0.17326 Eigenvalues --- 0.17552 0.19012 0.19362 0.21848 0.22211 Eigenvalues --- 0.22543 0.23159 0.23512 0.23654 0.23990 Eigenvalues --- 0.24146 0.24552 0.24868 0.24979 0.25004 Eigenvalues --- 0.25146 0.25333 0.25408 0.25755 0.25908 Eigenvalues --- 0.26979 0.27038 0.28207 0.28653 0.29809 Eigenvalues --- 0.30990 0.31722 0.33138 0.33450 0.34583 Eigenvalues --- 0.34703 0.34767 0.34854 0.35041 0.35279 Eigenvalues --- 0.35354 0.35630 0.35652 0.35706 0.35768 Eigenvalues --- 0.35793 0.35838 0.36058 0.36140 0.36295 Eigenvalues --- 0.36436 0.38300 0.41073 0.41439 0.41944 Eigenvalues --- 0.42652 0.43125 0.44057 0.45173 0.45626 Eigenvalues --- 0.46324 0.46575 0.46985 0.47407 0.47489 Eigenvalues --- 0.47781 0.48221 0.48690 0.49583 0.50694 Eigenvalues --- 0.51929 0.53031 0.54212 0.59873 0.61968 Eigenvalues --- 0.63458 0.69486 1.35490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.25231662D-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: 1.73546 -0.31872 0.10689 -0.52363 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00175837 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33188 -0.00004 0.00017 -0.00013 0.00004 3.33192 R2 3.25420 0.00001 -0.00009 0.00002 -0.00007 3.25413 R3 2.58004 -0.00001 0.00006 -0.00003 0.00002 2.58006 R4 2.56269 0.00006 -0.00009 0.00012 0.00003 2.56272 R5 2.68019 0.00003 -0.00011 0.00008 -0.00003 2.68017 R6 1.84155 0.00001 -0.00001 0.00001 0.00000 1.84156 R7 2.57192 0.00003 -0.00006 0.00005 -0.00001 2.57191 R8 2.75821 -0.00000 0.00003 0.00001 0.00004 2.75825 R9 2.54307 -0.00003 0.00001 -0.00005 -0.00004 2.54303 R10 2.45100 -0.00000 -0.00003 0.00002 -0.00001 2.45099 R11 2.61346 -0.00002 0.00008 -0.00003 0.00004 2.61351 R12 2.50194 0.00000 -0.00004 0.00001 -0.00003 2.50191 R13 2.50532 0.00001 0.00001 0.00003 0.00004 2.50535 R14 2.56618 -0.00002 0.00007 -0.00003 0.00004 2.56622 R15 2.18618 -0.00004 0.00003 -0.00002 0.00001 2.18619 R16 2.97191 0.00001 -0.00003 -0.00002 -0.00005 2.97186 R17 2.93637 -0.00000 0.00000 -0.00002 -0.00001 2.93636 R18 2.91742 0.00002 -0.00005 0.00002 -0.00003 2.91738 R19 2.90844 0.00001 -0.00003 0.00002 -0.00001 2.90843 R20 2.85770 0.00001 -0.00005 0.00003 -0.00002 2.85767 R21 2.06228 0.00001 -0.00001 0.00002 0.00001 2.06229 R22 2.06031 -0.00000 0.00001 -0.00000 0.00000 2.06031 R23 2.05536 0.00000 0.00000 0.00001 0.00001 2.05536 R24 2.63713 0.00003 -0.00009 0.00005 -0.00004 2.63709 R25 2.64407 -0.00002 0.00007 -0.00004 0.00002 2.64410 R26 2.05815 -0.00000 0.00002 -0.00001 0.00001 2.05816 R27 2.06243 0.00000 0.00001 0.00001 0.00001 2.06245 R28 2.06350 -0.00000 0.00001 -0.00000 0.00001 2.06351 R29 2.61735 0.00001 0.00003 0.00001 0.00004 2.61738 R30 2.63226 0.00002 -0.00005 0.00004 -0.00001 2.63226 R31 2.04328 0.00000 -0.00001 0.00001 0.00000 2.04328 R32 2.59410 0.00001 -0.00002 0.00002 0.00000 2.59411 R33 2.78557 0.00001 -0.00004 0.00001 -0.00003 2.78555 R34 2.61688 -0.00001 -0.00003 -0.00001 -0.00005 2.61683 R35 2.04419 -0.00000 0.00000 -0.00001 -0.00000 2.04418 R36 2.61516 -0.00003 0.00008 -0.00005 0.00002 2.61518 R37 2.04516 -0.00000 0.00000 -0.00001 -0.00001 2.04515 R38 2.03888 0.00001 -0.00000 0.00001 0.00000 2.03889 R39 2.03740 0.00000 -0.00001 0.00000 -0.00001 2.03740 R40 2.65589 -0.00001 0.00002 -0.00000 0.00002 2.65590 R41 2.65417 -0.00000 -0.00002 -0.00000 -0.00002 2.65415 R42 2.03949 0.00000 -0.00000 0.00001 0.00000 2.03950 R43 2.61853 -0.00002 0.00004 -0.00003 0.00001 2.61854 R44 2.04588 0.00001 -0.00002 0.00002 0.00000 2.04588 R45 2.62153 0.00000 0.00001 0.00001 0.00002 2.62155 R46 2.04374 -0.00000 0.00001 -0.00000 0.00001 2.04374 R47 2.65380 0.00000 -0.00002 0.00000 -0.00002 2.65378 R48 2.04608 0.00001 -0.00002 0.00001 -0.00001 2.04607 R49 2.65070 -0.00001 0.00001 -0.00002 -0.00000 2.65070 R50 2.04633 0.00001 -0.00002 0.00001 -0.00001 2.04632 R51 2.69902 0.00001 -0.00001 0.00002 0.00000 2.69902 A1 1.55861 0.00001 -0.00003 0.00003 -0.00000 1.55860 A2 1.88950 0.00001 0.00005 -0.00001 0.00004 1.88954 A3 2.10537 -0.00001 0.00001 -0.00002 -0.00000 2.10536 A4 1.90547 0.00000 0.00001 -0.00000 0.00001 1.90549 A5 2.27234 0.00001 -0.00003 0.00002 -0.00001 2.27233 A6 1.96591 0.00001 0.00002 0.00000 0.00002 1.96592 A7 1.79774 -0.00000 0.00001 0.00001 0.00002 1.79776 A8 1.79841 0.00002 -0.00004 0.00004 -0.00000 1.79841 A9 1.87105 -0.00000 0.00004 -0.00001 0.00004 1.87108 A10 1.90242 -0.00001 0.00010 -0.00005 0.00005 1.90247 A11 1.92563 0.00000 -0.00000 -0.00004 -0.00004 1.92559 A12 1.92197 0.00001 -0.00009 0.00009 -0.00001 1.92196 A13 1.90776 -0.00000 0.00001 0.00002 0.00003 1.90779 A14 1.93400 -0.00000 -0.00006 -0.00000 -0.00006 1.93394 A15 1.94920 -0.00001 -0.00000 -0.00001 -0.00002 1.94919 A16 1.98203 0.00000 -0.00000 0.00003 0.00003 1.98207 A17 1.85345 0.00001 -0.00002 0.00005 0.00004 1.85348 A18 1.92212 0.00001 -0.00001 0.00003 0.00002 1.92214 A19 1.88862 -0.00000 -0.00002 -0.00003 -0.00006 1.88856 A20 1.86278 -0.00001 0.00005 -0.00007 -0.00003 1.86276 A21 1.96113 0.00000 0.00000 0.00000 0.00000 1.96113 A22 1.88662 -0.00000 -0.00003 -0.00001 -0.00004 1.88657 A23 1.87195 -0.00000 0.00003 -0.00001 0.00002 1.87197 A24 1.89627 0.00000 0.00009 0.00000 0.00009 1.89636 A25 1.94478 -0.00000 -0.00006 0.00001 -0.00005 1.94473 A26 1.90152 0.00000 -0.00003 0.00001 -0.00002 1.90150 A27 2.15186 -0.00001 0.00011 -0.00007 0.00004 2.15190 A28 2.10881 0.00001 -0.00004 0.00003 -0.00001 2.10880 A29 2.02246 0.00000 -0.00007 0.00004 -0.00003 2.02244 A30 1.93325 -0.00001 0.00006 -0.00003 0.00003 1.93327 A31 1.93269 0.00000 0.00000 -0.00001 -0.00001 1.93269 A32 1.91401 0.00001 0.00001 0.00003 0.00004 1.91405 A33 1.89956 0.00000 -0.00002 -0.00001 -0.00003 1.89953 A34 1.89519 0.00000 -0.00005 0.00001 -0.00003 1.89516 A35 1.88816 -0.00000 -0.00001 0.00000 -0.00000 1.88816 A36 1.97693 -0.00000 -0.00002 0.00001 -0.00002 1.97692 A37 2.10125 -0.00000 -0.00010 -0.00000 -0.00010 2.10115 A38 2.20434 0.00000 0.00013 -0.00001 0.00012 2.20446 A39 2.08494 0.00001 -0.00001 0.00001 0.00000 2.08495 A40 2.03256 -0.00000 -0.00005 0.00002 -0.00003 2.03253 A41 2.16568 -0.00001 0.00006 -0.00003 0.00003 2.16571 A42 2.13598 -0.00000 0.00002 -0.00001 0.00000 2.13599 A43 2.06393 -0.00001 0.00007 -0.00003 0.00004 2.06397 A44 2.08323 0.00001 -0.00008 0.00004 -0.00005 2.08319 A45 1.99636 -0.00000 -0.00005 0.00000 -0.00005 1.99631 A46 2.08214 0.00000 -0.00002 -0.00000 -0.00002 2.08212 A47 2.20468 0.00000 0.00007 -0.00000 0.00007 2.20475 A48 2.04309 -0.00001 0.00003 -0.00004 -0.00001 2.04308 A49 2.11313 0.00000 -0.00005 0.00000 -0.00005 2.11309 A50 2.12697 0.00001 0.00002 0.00003 0.00005 2.12702 A51 2.06433 -0.00001 0.00005 -0.00004 0.00001 2.06434 A52 2.11888 0.00000 -0.00004 0.00000 -0.00003 2.11885 A53 2.09997 0.00000 -0.00001 0.00004 0.00003 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1.00048 D60 -3.12097 0.00000 -0.00037 0.00026 -0.00011 -3.12108 D61 1.05300 0.00001 -0.00038 0.00030 -0.00009 1.05291 D62 -1.02946 0.00000 -0.00038 0.00028 -0.00010 -1.02956 D63 1.92093 0.00000 0.00040 0.00001 0.00041 1.92134 D64 -1.26234 0.00000 0.00049 -0.00007 0.00042 -1.26192 D65 -2.16150 0.00000 0.00039 0.00004 0.00043 -2.16106 D66 0.93841 -0.00000 0.00048 -0.00004 0.00044 0.93885 D67 -0.11529 -0.00000 0.00039 -0.00002 0.00036 -0.11492 D68 2.98462 -0.00000 0.00048 -0.00011 0.00037 2.98499 D69 0.00771 0.00000 -0.00004 -0.00001 -0.00005 0.00767 D70 -3.13459 -0.00000 -0.00004 -0.00003 -0.00007 -3.13465 D71 3.13893 0.00000 -0.00004 0.00004 -0.00000 3.13892 D72 -0.00337 0.00000 -0.00004 0.00002 -0.00002 -0.00339 D73 3.13464 0.00000 0.00004 0.00001 0.00005 3.13469 D74 0.00232 -0.00000 0.00005 0.00001 0.00006 0.00238 D75 0.00314 -0.00000 0.00004 -0.00003 0.00001 0.00315 D76 -3.12917 -0.00000 0.00005 -0.00004 0.00001 -3.12915 D77 -3.14070 -0.00000 0.00002 -0.00002 -0.00000 -3.14070 D78 0.00146 -0.00000 0.00001 -0.00002 -0.00001 0.00145 D79 0.00158 0.00000 0.00002 -0.00001 0.00002 0.00160 D80 -3.13944 0.00000 0.00002 -0.00001 0.00001 -3.13944 D81 -0.00122 0.00000 -0.00002 0.00003 0.00000 -0.00121 D82 -3.14043 0.00000 -0.00001 0.00000 -0.00000 -3.14043 D83 3.13099 0.00000 -0.00003 0.00003 -0.00000 3.13099 D84 -0.00822 0.00000 -0.00002 0.00001 -0.00001 -0.00823 D85 0.00197 0.00000 -0.00012 0.00003 -0.00008 0.00189 D86 -3.13644 -0.00000 -0.00030 -0.00003 -0.00033 -3.13676 D87 3.14111 0.00000 0.00006 0.00006 0.00012 3.14123 D88 0.00270 -0.00000 -0.00012 -0.00000 -0.00013 0.00258 D89 -3.04091 -0.00001 -0.00313 -0.00010 -0.00323 -3.04414 D90 0.10171 -0.00000 -0.00316 -0.00009 -0.00324 0.09846 D91 0.10325 -0.00001 -0.00332 -0.00013 -0.00344 0.09980 D92 -3.03732 -0.00001 -0.00334 -0.00011 -0.00345 -3.04078 D93 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D94 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D95 -0.00046 0.00000 0.00001 0.00001 0.00002 -0.00043 D96 -3.14156 -0.00000 0.00001 -0.00000 0.00000 -3.14155 D97 3.14132 -0.00000 -0.00000 -0.00002 -0.00002 3.14130 D98 -0.00077 -0.00000 0.00000 -0.00001 -0.00001 -0.00077 D99 -0.00263 -0.00000 -0.00002 0.00000 -0.00001 -0.00264 D100 3.13847 0.00000 -0.00001 0.00001 0.00000 3.13847 D101 -3.13653 -0.00000 -0.00019 0.00001 -0.00018 -3.13671 D102 0.01174 -0.00000 -0.00036 0.00001 -0.00036 0.01138 D103 0.00405 -0.00000 -0.00016 -0.00001 -0.00017 0.00388 D104 -3.13086 -0.00000 -0.00034 -0.00001 -0.00035 -3.13121 D105 3.13741 0.00000 0.00016 -0.00001 0.00015 3.13756 D106 -0.00291 -0.00000 0.00014 -0.00002 0.00012 -0.00278 D107 -0.00319 0.00000 0.00014 0.00001 0.00014 -0.00305 D108 3.13967 0.00000 0.00012 -0.00001 0.00012 3.13979 D109 -0.00221 0.00000 0.00008 0.00000 0.00009 -0.00213 D110 -3.14032 -0.00000 -0.00002 -0.00000 -0.00003 -3.14034 D111 3.13282 0.00000 0.00026 -0.00000 0.00026 3.13308 D112 -0.00529 0.00000 0.00016 -0.00001 0.00015 -0.00514 D113 0.00051 -0.00000 -0.00003 -0.00000 -0.00003 0.00048 D114 -3.14001 -0.00000 -0.00005 -0.00000 -0.00005 -3.14007 D115 3.14082 0.00000 -0.00002 0.00001 -0.00000 3.14082 D116 0.00029 0.00000 -0.00003 0.00001 -0.00002 0.00027 D117 -0.00055 0.00000 0.00002 0.00000 0.00003 -0.00053 D118 3.14153 -0.00000 -0.00003 0.00001 -0.00002 3.14151 D119 3.13756 0.00000 0.00013 0.00001 0.00014 3.13770 D120 -0.00354 0.00000 0.00008 0.00001 0.00009 -0.00345 D121 0.00140 -0.00000 -0.00005 -0.00000 -0.00005 0.00134 D122 -3.14068 0.00000 0.00000 -0.00001 -0.00001 -3.14069 D123 -3.14126 -0.00000 -0.00003 -0.00000 -0.00004 -3.14129 D124 -0.00015 -0.00000 0.00002 -0.00001 0.00001 -0.00014 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011538 0.001800 NO RMS Displacement 0.001758 0.001200 NO Predicted change in Energy=-5.232205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747276 -1.704956 2.555756 2 9 0 -3.578007 -1.134184 1.755506 3 9 0 -7.062132 -1.204285 -1.386298 4 8 0 -0.921225 0.293854 -1.310977 5 7 0 -2.137423 2.081608 0.702597 6 7 0 1.560704 -1.013547 0.219491 7 7 0 -1.825726 2.805679 -0.406849 8 7 0 -3.449397 3.837981 0.768359 9 7 0 8.711082 0.922054 -1.612758 10 6 0 -1.587935 -0.203370 -0.162153 11 6 0 -0.888377 -1.555290 0.232987 12 6 0 -1.446800 0.828496 0.991015 13 6 0 -3.074869 -0.471610 -0.479067 14 6 0 -0.809413 -2.524513 -0.959963 15 6 0 0.482046 -1.370518 0.845029 16 6 0 -3.991713 -0.921625 0.471862 17 6 0 -3.578163 -0.282066 -1.770778 18 6 0 2.666600 -0.967881 1.048719 19 6 0 -5.326773 -1.174989 0.203882 20 6 0 -4.911569 -0.521804 -2.094516 21 6 0 -3.107128 2.716239 1.386605 22 6 0 2.411288 -1.310811 2.353186 23 6 0 -5.759626 -0.964574 -1.094558 24 6 0 3.971205 -0.569689 0.489911 25 6 0 -2.641819 3.844850 -0.323382 26 6 0 5.146665 -0.617814 1.258839 27 6 0 4.058932 -0.128171 -0.840513 28 6 0 6.366360 -0.235376 0.723885 29 6 0 5.274735 0.256239 -1.386915 30 6 0 6.439660 0.206225 -0.607180 31 6 0 7.694433 0.601603 -1.163191 32 1 0 -1.516581 -2.010053 1.000789 33 1 0 -0.388775 1.049955 1.133243 34 1 0 -1.855013 0.442023 1.922136 35 1 0 -0.172963 -2.119215 -1.745374 36 1 0 -1.802448 -2.711312 -1.372444 37 1 0 -0.391933 -3.478515 -0.631371 38 1 0 -1.092211 1.251249 -1.372846 39 1 0 -2.898002 0.054816 -2.540849 40 1 0 -5.996024 -1.521299 0.979977 41 1 0 -5.283761 -0.370857 -3.099479 42 1 0 -3.520618 2.337506 2.308387 43 1 0 3.088367 -1.352027 3.191195 44 1 0 -2.648684 4.625194 -1.068908 45 1 0 5.116237 -0.962307 2.284750 46 1 0 3.160801 -0.088817 -1.441729 47 1 0 7.263431 -0.279149 1.328588 48 1 0 5.326891 0.595870 -2.413815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435567 0.000000 3 F 8.762267 4.692012 0.000000 4 O 4.661627 4.301290 6.321458 0.000000 5 N 5.108205 3.677665 6.278004 2.954603 0.000000 6 N 2.568628 5.364722 8.773154 3.195560 4.846599 7 N 5.978562 4.823773 6.667764 2.818658 1.360994 8 N 7.178510 5.070840 6.566494 4.824534 2.193273 9 N 9.364823 12.907170 15.917503 9.657487 11.153273 10 C 3.885229 2.916200 5.697999 1.418283 2.504168 11 C 2.844823 3.119216 6.392225 2.409198 3.873974 12 C 3.698752 2.996432 6.427734 2.420999 1.459601 13 C 5.033894 2.384423 4.154293 2.432321 2.965478 14 C 3.931315 4.119697 6.404785 2.842342 5.073862 15 C 1.763174 4.167596 7.868995 3.063930 4.335791 16 C 5.235860 1.365311 3.600018 3.752839 3.537095 17 C 6.281157 3.627780 3.624411 2.757248 3.712179 18 C 2.549166 6.286678 10.031621 4.475783 5.700687 19 C 6.535001 2.338244 2.353933 4.884787 4.585422 20 C 7.419394 4.120203 2.364799 4.147538 4.722021 21 C 5.980829 3.896611 6.221057 4.233564 1.345715 22 C 1.722011 6.021633 10.185321 5.206408 5.909630 23 C 7.497515 3.593201 1.356132 5.004059 5.062544 24 C 3.993779 7.675349 11.209701 5.284390 6.662578 25 C 7.111663 5.476222 6.794315 4.067599 2.101445 26 C 4.713650 8.754040 12.505815 6.652397 7.788082 27 C 4.998797 8.128605 11.186330 5.020101 6.757154 28 C 6.090118 10.038055 13.627768 7.584830 8.813808 29 C 6.315760 9.496269 12.423020 6.196540 7.914425 30 C 6.786753 10.379433 13.597608 7.394974 8.876876 31 C 8.210589 11.772835 14.868329 8.622419 10.116174 32 H 2.763341 2.363519 6.091025 3.317634 4.149224 33 H 3.302074 3.915210 7.480867 2.613313 2.075460 34 H 3.432624 2.341132 6.385150 3.368520 2.062830 35 H 4.417938 4.982045 6.958928 2.563494 5.243909 36 H 4.790053 3.927342 5.471344 3.132308 5.233554 37 H 3.821137 4.619972 7.087567 3.869468 5.978393 38 H 5.249455 4.653607 6.455213 0.974510 2.467677 39 H 6.508474 4.509412 4.500923 2.340379 3.899527 40 H 6.927402 2.568678 2.614640 5.856349 5.286462 41 H 8.374659 5.202225 2.606184 4.761544 5.510881 42 H 5.883674 3.515907 6.223930 4.902362 2.134777 43 H 2.451336 6.822698 11.135884 6.249424 6.729922 44 H 8.046212 6.481619 7.318612 4.669392 3.141567 45 H 4.439909 8.712033 12.721942 7.138497 8.023977 46 H 4.941346 7.531709 10.283759 4.102008 6.113924 47 H 6.782267 10.883479 14.609868 8.618830 9.712935 48 H 7.138860 9.983663 12.561220 6.351884 8.224076 6 7 8 9 10 6 N 0.000000 7 N 5.142635 0.000000 8 N 6.995691 2.254566 0.000000 9 N 7.630963 10.771564 12.729870 0.000000 10 C 3.273525 3.028333 4.545703 10.461385 0.000000 11 C 2.508319 4.506225 5.994399 10.084325 1.572642 12 C 3.610187 2.450890 3.621735 10.486704 1.553855 13 C 4.719132 3.508019 4.502101 11.922088 1.543813 14 C 3.048210 5.454336 7.101968 10.146171 2.574937 15 C 1.297007 4.932913 6.526146 8.888961 2.580983 16 C 5.558909 4.399594 4.799569 13.004068 2.587666 17 C 5.559153 3.803355 4.841341 12.349106 2.560249 18 C 1.383008 6.044785 7.783337 6.869576 4.489071 19 C 6.889386 5.336294 5.382661 14.309407 3.880326 20 C 6.891064 4.841775 5.416800 13.707423 3.857716 21 C 6.087866 2.206007 1.325775 12.324178 3.637405 22 C 2.316142 6.520396 7.960487 7.771860 4.852539 23 C 7.437496 5.492115 5.645542 14.602373 4.341868 24 C 2.465898 6.767695 8.635416 5.395642 5.609225 25 C 6.446700 1.323953 1.357987 11.793795 4.186258 26 C 3.754459 7.944121 9.694687 4.829320 6.895347 27 C 2.854584 6.589745 8.642560 4.831339 5.687964 28 C 4.894313 8.811178 10.627479 3.506745 8.003555 29 C 4.241099 7.607675 9.673912 3.507534 6.986238 30 C 5.096611 8.666827 10.624274 2.585142 8.050347 31 C 6.491776 9.801195 11.763927 1.156882 9.370827 32 H 3.327631 5.026758 6.163546 10.955956 2.149798 33 H 2.982189 2.742130 4.156156 9.506013 2.164916 34 H 4.084704 3.318418 3.925021 11.152053 2.198209 35 H 2.844081 5.364500 7.248590 9.391122 2.859929 36 H 4.089920 5.600902 7.084399 11.126249 2.792954 37 H 3.257732 6.449594 8.052232 10.158396 3.518119 38 H 3.834423 1.971661 4.102714 9.811753 1.956383 39 H 5.351723 3.642936 5.056405 11.678369 2.727844 40 H 7.611851 6.167448 5.937337 15.132456 4.740532 41 H 7.633827 5.412822 6.003281 14.132855 4.723883 42 H 6.435284 3.234865 2.151321 12.922592 4.036693 43 H 3.358474 7.374330 8.691874 7.737205 5.867892 44 H 7.153623 2.103857 2.153229 11.960489 5.026174 45 H 4.112145 8.344655 9.935406 5.627104 7.176994 46 H 2.484973 5.857861 7.999935 5.644177 4.919444 47 H 5.855812 9.754008 11.490401 3.491432 8.976343 48 H 4.869157 7.750554 9.882345 3.492970 7.315981 11 12 13 14 15 11 C 0.000000 12 C 2.562982 0.000000 13 C 2.542072 2.549907 0.000000 14 C 1.539077 3.931316 3.094828 0.000000 15 C 1.512216 2.928724 3.900373 2.501513 0.000000 16 C 3.176364 3.131936 1.395487 3.840105 4.511683 17 C 3.587634 3.661087 1.399196 3.654034 4.951007 18 C 3.694364 4.488916 5.961953 4.305876 2.230668 19 C 4.454754 4.437084 2.456060 4.856160 5.847365 20 C 4.761454 4.832022 2.446562 4.703801 6.200994 21 C 4.949712 2.544947 3.693799 6.184768 5.465991 22 C 3.929733 4.617032 6.230877 4.777336 2.449505 23 C 5.083344 5.115191 2.798172 5.191930 6.548684 24 C 4.965174 5.617900 7.113064 5.364492 3.597452 25 C 5.704877 3.500586 4.340921 6.658208 6.190621 26 C 6.192977 6.755540 8.404481 6.635770 4.743044 27 C 5.259747 5.880714 7.151203 5.427477 4.144706 28 C 7.390153 7.889782 9.520489 7.717980 5.994028 29 C 6.624927 7.152696 8.430292 6.703113 5.531525 30 C 7.583464 8.070793 9.539503 7.754382 6.331523 31 C 8.959136 9.394372 10.844246 9.062521 7.742139 32 H 1.091316 2.839424 2.642923 2.146929 2.104229 33 H 2.801315 1.090270 3.482787 4.163565 2.588452 34 H 2.788704 1.087651 2.844037 4.266159 3.147588 35 H 2.178013 4.218944 3.569200 1.089130 2.774847 36 H 2.179294 4.271143 2.726434 1.091400 3.454538 37 H 2.166187 4.721782 4.032719 1.091962 2.717950 38 H 3.239893 2.427404 2.774529 3.808783 3.777687 39 H 3.784865 3.895976 2.135264 3.676186 4.992041 40 H 5.162093 5.120263 3.429840 5.627676 6.481230 41 H 5.641597 5.735229 3.428690 5.406991 7.057124 42 H 5.137105 2.883280 3.982427 6.455384 5.649087 43 H 4.960525 5.492105 7.227132 5.813736 3.506814 44 H 6.556828 4.483605 5.148490 7.383299 7.029451 45 H 6.373127 6.924896 8.658734 6.934117 4.869821 46 H 4.620720 5.290529 6.321141 4.682661 3.748032 47 H 8.323512 8.786863 10.496909 8.686192 6.885644 48 H 7.089612 7.584845 8.687481 7.035958 6.161109 16 17 18 19 20 16 C 0.000000 17 C 2.368438 0.000000 18 C 6.683415 6.885998 0.000000 19 C 1.385060 2.784642 8.040563 0.000000 20 C 2.755411 1.392930 8.216299 2.425217 0.000000 21 C 3.853998 4.379586 6.857321 4.633283 5.085187 22 C 6.685002 7.344312 1.372742 8.032156 8.604000 23 C 2.362421 2.383668 8.694535 1.384768 1.383894 24 C 7.970711 7.885835 1.474048 9.322048 9.251228 25 C 5.017361 4.472486 7.295503 5.717146 5.230329 26 C 9.177231 9.241965 2.513447 10.541170 10.602937 27 C 8.195412 7.695082 2.492569 9.501476 9.066276 28 C 10.383840 10.252759 3.785539 11.742344 11.628290 29 C 9.524152 8.877551 3.772685 10.815314 10.240451 30 C 10.547507 10.096987 4.284449 11.874953 11.471381 31 C 11.897883 11.323491 5.712699 13.212757 12.690181 32 H 2.755126 3.862337 4.311313 3.981200 4.829259 33 H 4.160013 4.514401 3.662530 5.495262 5.774471 34 H 2.920328 4.138981 4.816189 4.197646 5.138578 35 H 4.575282 3.869257 4.146763 5.590431 5.012785 36 H 3.375993 3.035303 5.373451 4.155233 3.870655 37 H 4.551179 4.654846 4.298908 5.509676 5.595538 38 H 4.065887 2.947772 4.991711 5.128763 4.272238 39 H 3.350533 1.081257 6.700426 3.865863 2.141531 40 H 2.152917 3.866317 8.680556 1.081735 3.409918 41 H 3.837605 2.163884 8.987337 3.400099 1.082249 42 H 3.770503 4.848202 7.126993 4.475350 5.431018 43 H 7.596548 8.379058 2.217129 8.931403 9.624292 44 H 5.911421 5.043585 8.001193 6.514159 5.715252 45 H 9.286709 9.617828 2.743816 10.650432 10.951206 46 H 7.450762 6.749759 2.686879 8.713594 8.110288 47 H 11.305973 11.275914 4.656558 12.672045 12.649393 48 H 9.872502 8.971301 4.638061 11.112553 10.304233 21 22 23 24 25 21 C 0.000000 22 C 6.899588 0.000000 23 C 5.171103 8.875283 0.000000 24 C 7.855200 2.540551 9.866891 0.000000 25 C 2.101030 7.699269 5.783251 7.992602 0.000000 26 C 8.902658 3.026570 11.162701 1.405444 9.114784 27 C 8.025156 3.783264 9.857393 1.404515 7.807201 28 C 9.944758 4.410645 12.283241 2.429667 9.944462 29 C 9.165132 4.964205 11.105538 2.429778 8.756773 30 C 10.070576 5.224265 12.265027 2.810502 9.787410 31 C 11.298091 6.628262 13.545085 4.238761 10.865636 32 H 5.001653 4.212608 4.846332 5.696616 6.107330 33 H 3.198458 3.860288 6.153655 4.695375 3.874197 34 H 2.650782 4.632446 5.130785 6.084377 4.152186 35 H 6.465310 4.912236 5.741739 4.956981 6.609644 36 H 6.226785 5.796317 4.334463 6.433504 6.692409 37 H 7.058292 4.632987 5.945299 5.362416 7.667367 38 H 3.717614 5.720312 5.174174 5.694195 3.198348 39 H 4.748874 7.348815 3.364492 7.534024 4.398540 40 H 5.144686 8.521320 2.160907 10.024538 6.461036 41 H 5.864541 9.477808 2.144448 9.928627 5.697259 42 H 1.078933 6.964175 5.243751 8.239299 3.157623 43 H 7.628335 1.078144 9.838942 2.947608 8.496754 44 H 3.143854 8.517640 6.397197 8.558017 1.079255 45 H 9.053292 2.728166 11.388772 2.164878 9.492026 46 H 7.426624 4.056651 8.970034 2.149238 7.098933 47 H 10.794638 5.065316 13.264293 3.409772 10.855891 48 H 9.490618 5.904276 11.273256 3.409991 8.855853 26 27 28 29 30 26 C 0.000000 27 C 2.414579 0.000000 28 C 1.385674 2.789814 0.000000 29 C 2.789334 1.387264 2.426687 0.000000 30 C 2.415140 2.415394 1.404320 1.402690 0.000000 31 C 3.720796 3.722036 2.454661 2.454438 1.428260 32 H 6.812031 6.165892 8.084981 7.547130 8.414227 33 H 5.782588 5.006575 6.888506 6.249523 7.097075 34 H 7.112434 6.552259 8.335806 7.862420 8.674943 35 H 6.291100 4.763609 7.239395 5.953880 7.101404 36 H 7.719880 6.427390 8.789442 7.674183 8.776673 37 H 6.514028 5.574831 7.617690 6.828642 7.761994 38 H 7.024438 5.359147 7.889019 6.444241 7.642474 39 H 8.922260 7.164046 9.827060 8.256256 9.536977 40 H 11.182735 10.312959 12.431722 11.652975 12.655024 41 H 11.307064 9.614975 12.262210 10.714848 11.999299 42 H 9.217226 8.569989 10.338410 9.764485 10.594811 43 H 2.917132 4.323713 4.252031 5.322200 5.299713 44 H 9.678585 8.224278 10.397609 9.053699 10.116248 45 H 1.082633 3.403079 2.127801 3.871834 3.388240 46 H 3.393606 1.081503 3.871301 2.142612 3.396239 47 H 2.144821 3.872545 1.082736 3.408153 2.159023 48 H 3.872196 2.146447 3.408317 1.082863 2.157316 31 32 33 34 35 31 C 0.000000 32 H 9.815616 0.000000 33 H 8.415039 3.263915 0.000000 34 H 10.036764 2.641230 1.772508 0.000000 35 H 8.344921 3.059188 4.286800 4.779107 0.000000 36 H 10.060315 2.491128 4.735406 4.560761 1.773379 37 H 9.073009 2.466812 4.860135 4.902206 1.771058 38 H 8.813122 4.055900 2.610714 3.477588 3.513378 39 H 10.695634 4.326108 4.559109 4.599564 3.575616 40 H 14.018862 4.506076 6.170581 4.678703 6.457017 41 H 13.157827 5.804378 6.625370 6.134631 5.568717 42 H 11.867712 4.962585 3.584298 2.552702 6.892180 43 H 6.632736 5.141636 4.700553 5.409819 5.966118 44 H 11.098569 7.042145 4.768542 5.203381 7.216222 45 H 4.580524 6.836710 5.973301 7.120531 6.749517 46 H 4.594353 5.615598 4.530649 6.062654 3.915189 47 H 2.677769 8.955004 7.769230 9.166156 8.254396 48 H 2.677564 8.079818 6.742155 8.390702 6.169838 36 37 38 39 40 36 H 0.000000 37 H 1.768430 0.000000 38 H 4.025708 4.838475 0.000000 39 H 3.196384 4.734017 2.461009 0.000000 40 H 4.953392 6.150851 6.104930 4.947534 0.000000 41 H 4.536509 6.299133 4.814725 2.486988 4.297999 42 H 6.480061 7.228897 4.541871 5.395686 4.773121 43 H 6.826019 5.589852 6.714518 8.406673 9.351165 44 H 7.391384 8.423447 3.728068 4.808027 7.292598 45 H 8.018871 6.721235 7.538081 9.410046 11.202555 46 H 5.613922 4.976811 4.459668 6.159366 9.579358 47 H 9.767351 8.525372 8.913845 10.878364 13.322072 48 H 7.927760 7.244492 6.535902 8.243649 12.008690 41 42 43 44 45 41 H 0.000000 42 H 6.299915 0.000000 43 H 10.517975 7.620413 0.000000 44 H 6.002281 4.171319 9.316083 0.000000 45 H 11.726026 9.245788 2.255167 10.137119 0.000000 46 H 8.610361 8.036901 4.802597 7.490729 4.298065 47 H 13.305947 11.140135 4.695906 11.315944 2.447732 48 H 10.676640 10.178944 6.342037 9.036262 4.954675 46 47 48 46 H 0.000000 47 H 4.954034 0.000000 48 H 2.470970 4.303653 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): 0.2702596 0.0616564 0.0586799 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 3073.4960870203 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= 0.000023 -0.000099 0.000010 Rot= 1.000000 -0.000071 -0.000006 0.000006 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3230 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3171 593. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82258374 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000027796 0.000002812 -0.000049997 2 9 -0.000008041 0.000002830 -0.000013519 3 9 -0.000045073 -0.000008213 -0.000006549 4 8 0.000021689 0.000008091 -0.000020129 5 7 -0.000009661 -0.000005318 0.000062488 6 7 0.000009943 -0.000000419 0.000020448 7 7 0.000019634 -0.000001050 -0.000030387 8 7 0.000035301 -0.000017415 -0.000021255 9 7 -0.000045288 -0.000009241 0.000016141 10 6 -0.000003868 -0.000015891 0.000053407 11 6 -0.000003546 0.000009009 -0.000021126 12 6 0.000001629 0.000017217 -0.000016304 13 6 -0.000017625 0.000007296 -0.000080955 14 6 0.000005091 -0.000018948 -0.000019352 15 6 0.000013723 -0.000008639 0.000055640 16 6 -0.000010515 -0.000013963 0.000054386 17 6 0.000011416 0.000001199 0.000016738 18 6 -0.000031149 -0.000000713 -0.000019520 19 6 -0.000011393 -0.000005948 0.000010906 20 6 -0.000050046 -0.000015894 0.000010031 21 6 -0.000006252 -0.000019749 -0.000015709 22 6 0.000018726 -0.000003415 0.000024253 23 6 0.000091803 0.000026826 -0.000015456 24 6 0.000024504 0.000000499 -0.000003848 25 6 -0.000032761 0.000022856 0.000029965 26 6 0.000016957 0.000011542 -0.000014324 27 6 -0.000006419 0.000009485 -0.000032050 28 6 -0.000039214 -0.000012123 0.000009147 29 6 0.000006750 -0.000009592 0.000032977 30 6 -0.000008887 0.000007609 -0.000019698 31 6 0.000054557 0.000012290 -0.000019150 32 1 0.000008496 -0.000007390 0.000008066 33 1 0.000000916 -0.000003185 -0.000008378 34 1 0.000000941 0.000003502 0.000001224 35 1 -0.000002742 0.000005348 0.000007797 36 1 0.000000028 0.000002001 -0.000001927 37 1 -0.000005121 0.000002055 -0.000002406 38 1 -0.000000271 0.000011063 -0.000003152 39 1 0.000011773 0.000004663 0.000011142 40 1 0.000000707 -0.000000997 -0.000001151 41 1 -0.000002379 0.000000721 0.000002994 42 1 -0.000005469 0.000007185 0.000007684 43 1 0.000012658 -0.000000658 -0.000007806 44 1 -0.000001413 0.000002439 0.000002391 45 1 -0.000002108 -0.000004258 0.000009941 46 1 0.000002654 -0.000001595 0.000005128 47 1 0.000008861 0.000000683 0.000001831 48 1 -0.000001719 0.000005391 -0.000010576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091803 RMS 0.000021220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049174 RMS 0.000010011 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= -6.84D-08 DEPred=-5.23D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.93D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00066 0.00258 0.00307 0.00365 0.00653 Eigenvalues --- 0.00801 0.00892 0.01227 0.01480 0.01509 Eigenvalues --- 0.01649 0.01758 0.01779 0.02031 0.02045 Eigenvalues --- 0.02050 0.02111 0.02116 0.02140 0.02152 Eigenvalues --- 0.02153 0.02156 0.02163 0.02188 0.02193 Eigenvalues --- 0.02228 0.02240 0.02280 0.02284 0.02298 Eigenvalues --- 0.02362 0.02470 0.02486 0.02912 0.03417 Eigenvalues --- 0.03775 0.04737 0.04846 0.05126 0.05406 Eigenvalues --- 0.05492 0.05600 0.05640 0.05882 0.06281 Eigenvalues --- 0.07031 0.07885 0.08757 0.09454 0.13005 Eigenvalues --- 0.15001 0.15927 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16018 Eigenvalues --- 0.16026 0.16036 0.16156 0.16460 0.17291 Eigenvalues --- 0.17600 0.18975 0.19301 0.21581 0.22118 Eigenvalues --- 0.22504 0.23037 0.23403 0.23636 0.24018 Eigenvalues --- 0.24101 0.24608 0.24857 0.24986 0.25003 Eigenvalues --- 0.25055 0.25350 0.25497 0.25761 0.25898 Eigenvalues --- 0.27022 0.27169 0.27904 0.28670 0.30010 Eigenvalues --- 0.30991 0.31671 0.32994 0.33734 0.34588 Eigenvalues --- 0.34714 0.34763 0.34852 0.35032 0.35272 Eigenvalues --- 0.35450 0.35631 0.35662 0.35715 0.35746 Eigenvalues --- 0.35790 0.35832 0.36117 0.36177 0.36375 Eigenvalues --- 0.36504 0.38315 0.41086 0.41386 0.41662 Eigenvalues --- 0.42456 0.42802 0.43958 0.45188 0.45602 Eigenvalues --- 0.45979 0.46489 0.46987 0.47374 0.47532 Eigenvalues --- 0.47622 0.48210 0.48675 0.49961 0.50800 Eigenvalues --- 0.51991 0.53050 0.54171 0.57541 0.61580 Eigenvalues --- 0.65042 0.69061 1.33267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.72470171D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97347 -0.97347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00174709 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33192 -0.00004 0.00004 -0.00010 -0.00007 3.33185 R2 3.25413 0.00003 -0.00007 0.00005 -0.00001 3.25412 R3 2.58006 -0.00002 0.00002 -0.00003 -0.00001 2.58006 R4 2.56272 0.00005 0.00003 0.00006 0.00009 2.56281 R5 2.68017 0.00004 -0.00003 0.00006 0.00004 2.68020 R6 1.84156 0.00001 0.00000 0.00001 0.00001 1.84157 R7 2.57191 0.00003 -0.00001 0.00005 0.00003 2.57194 R8 2.75825 -0.00001 0.00003 -0.00002 0.00001 2.75826 R9 2.54303 -0.00001 -0.00004 -0.00001 -0.00005 2.54298 R10 2.45099 -0.00001 -0.00001 0.00000 -0.00001 2.45098 R11 2.61351 -0.00003 0.00004 -0.00004 -0.00000 2.61350 R12 2.50191 0.00002 -0.00003 0.00002 -0.00000 2.50191 R13 2.50535 -0.00001 0.00004 -0.00001 0.00002 2.50538 R14 2.56622 -0.00003 0.00004 -0.00005 -0.00001 2.56621 R15 2.18619 -0.00005 0.00001 -0.00002 -0.00002 2.18617 R16 2.97186 0.00001 -0.00005 0.00000 -0.00005 2.97182 R17 2.93636 0.00000 -0.00001 0.00000 -0.00001 2.93635 R18 2.91738 0.00003 -0.00003 0.00005 0.00002 2.91741 R19 2.90843 0.00002 -0.00001 0.00002 0.00002 2.90845 R20 2.85767 0.00001 -0.00002 0.00003 0.00000 2.85768 R21 2.06229 0.00000 0.00001 0.00001 0.00002 2.06230 R22 2.06031 -0.00000 0.00000 -0.00000 -0.00000 2.06031 R23 2.05536 -0.00000 0.00001 -0.00000 0.00001 2.05537 R24 2.63709 0.00004 -0.00004 0.00006 0.00002 2.63711 R25 2.64410 -0.00002 0.00002 -0.00004 -0.00002 2.64408 R26 2.05816 -0.00001 0.00001 -0.00001 -0.00000 2.05815 R27 2.06245 -0.00000 0.00001 -0.00000 0.00001 2.06246 R28 2.06351 -0.00000 0.00001 -0.00001 0.00000 2.06351 R29 2.61738 -0.00000 0.00004 -0.00001 0.00003 2.61741 R30 2.63226 0.00002 -0.00001 0.00003 0.00002 2.63228 R31 2.04328 0.00000 0.00000 0.00000 0.00000 2.04328 R32 2.59411 0.00001 0.00000 0.00002 0.00002 2.59413 R33 2.78555 0.00002 -0.00003 0.00003 0.00000 2.78555 R34 2.61683 0.00000 -0.00005 0.00001 -0.00004 2.61680 R35 2.04418 -0.00000 -0.00000 -0.00000 -0.00001 2.04418 R36 2.61518 -0.00003 0.00002 -0.00005 -0.00003 2.61515 R37 2.04515 -0.00000 -0.00001 -0.00000 -0.00001 2.04514 R38 2.03889 0.00000 0.00000 0.00001 0.00001 2.03890 R39 2.03740 0.00000 -0.00001 0.00000 -0.00001 2.03739 R40 2.65590 -0.00001 0.00002 -0.00001 0.00001 2.65591 R41 2.65415 0.00001 -0.00002 0.00001 -0.00001 2.65414 R42 2.03950 0.00000 0.00000 0.00000 0.00001 2.03950 R43 2.61854 -0.00003 0.00001 -0.00003 -0.00002 2.61853 R44 2.04588 0.00001 0.00000 0.00002 0.00002 2.04590 R45 2.62155 -0.00001 0.00002 -0.00000 0.00001 2.62156 R46 2.04374 -0.00001 0.00001 -0.00001 -0.00000 2.04374 R47 2.65378 0.00001 -0.00002 0.00001 -0.00001 2.65378 R48 2.04607 0.00001 -0.00001 0.00001 0.00001 2.04608 R49 2.65070 -0.00001 -0.00000 -0.00002 -0.00002 2.65068 R50 2.04632 0.00001 -0.00001 0.00002 0.00001 2.04632 R51 2.69902 0.00001 0.00000 0.00001 0.00002 2.69904 A1 1.55860 0.00000 -0.00000 0.00002 0.00001 1.55862 A2 1.88954 0.00001 0.00004 0.00000 0.00004 1.88958 A3 2.10536 -0.00001 -0.00000 -0.00003 -0.00004 2.10532 A4 1.90549 -0.00000 0.00001 0.00000 0.00001 1.90550 A5 2.27233 0.00001 -0.00001 0.00003 0.00002 2.27236 A6 1.96592 0.00001 0.00002 0.00001 0.00002 1.96595 A7 1.79776 -0.00001 0.00002 -0.00002 0.00000 1.79776 A8 1.79841 0.00002 -0.00000 0.00004 0.00003 1.79844 A9 1.87108 -0.00000 0.00003 -0.00004 -0.00000 1.87108 A10 1.90247 -0.00001 0.00005 -0.00006 -0.00001 1.90246 A11 1.92559 0.00000 -0.00004 0.00001 -0.00004 1.92555 A12 1.92196 0.00001 -0.00001 0.00005 0.00004 1.92200 A13 1.90779 -0.00000 0.00003 -0.00000 0.00003 1.90782 A14 1.93394 0.00000 -0.00006 0.00005 -0.00001 1.93392 A15 1.94919 -0.00001 -0.00001 -0.00001 -0.00002 1.94917 A16 1.98207 0.00000 0.00003 -0.00001 0.00003 1.98209 A17 1.85348 0.00001 0.00004 0.00003 0.00007 1.85355 A18 1.92214 0.00000 0.00002 0.00001 0.00003 1.92217 A19 1.88856 0.00000 -0.00005 0.00002 -0.00004 1.88852 A20 1.86276 -0.00001 -0.00003 -0.00004 -0.00006 1.86269 A21 1.96113 0.00001 0.00000 0.00002 0.00002 1.96115 A22 1.88657 0.00000 -0.00004 0.00001 -0.00003 1.88654 A23 1.87197 -0.00001 0.00002 -0.00001 0.00001 1.87197 A24 1.89636 -0.00001 0.00009 -0.00005 0.00004 1.89640 A25 1.94473 0.00000 -0.00005 0.00002 -0.00003 1.94469 A26 1.90150 0.00000 -0.00002 0.00002 -0.00000 1.90150 A27 2.15190 -0.00001 0.00003 -0.00006 -0.00002 2.15188 A28 2.10880 0.00001 -0.00001 0.00002 0.00001 2.10881 A29 2.02244 0.00001 -0.00003 0.00004 0.00001 2.02245 A30 1.93327 -0.00001 0.00003 -0.00005 -0.00002 1.93325 A31 1.93269 0.00000 -0.00001 -0.00000 -0.00001 1.93268 A32 1.91405 0.00000 0.00004 0.00000 0.00004 1.91409 A33 1.89953 0.00000 -0.00003 0.00001 -0.00002 1.89951 A34 1.89516 0.00001 -0.00003 0.00003 0.00000 1.89516 A35 1.88816 -0.00000 -0.00000 0.00001 0.00001 1.88816 A36 1.97692 0.00000 -0.00001 0.00001 -0.00000 1.97692 A37 2.10115 0.00001 -0.00010 0.00004 -0.00006 2.10109 A38 2.20446 -0.00001 0.00012 -0.00005 0.00006 2.20452 A39 2.08495 0.00001 0.00000 0.00001 0.00002 2.08497 A40 2.03253 0.00000 -0.00003 0.00002 -0.00001 2.03252 A41 2.16571 -0.00001 0.00003 -0.00003 -0.00001 2.16570 A42 2.13599 -0.00000 0.00000 -0.00001 -0.00001 2.13598 A43 2.06397 -0.00002 0.00004 -0.00006 -0.00002 2.06395 A44 2.08319 0.00002 -0.00004 0.00007 0.00003 2.08322 A45 1.99631 -0.00000 -0.00004 0.00001 -0.00004 1.99628 A46 2.08212 0.00000 -0.00002 -0.00000 -0.00002 2.08210 A47 2.20475 -0.00000 0.00007 -0.00001 0.00006 2.20481 A48 2.04308 -0.00001 -0.00001 -0.00002 -0.00003 2.04305 A49 2.11309 0.00000 -0.00004 0.00002 -0.00002 2.11306 A50 2.12702 0.00000 0.00005 -0.00000 0.00005 2.12707 A51 2.06434 -0.00001 0.00001 -0.00003 -0.00002 2.06432 A52 2.11885 0.00001 -0.00003 0.00003 -0.00001 2.11884 A53 2.10000 0.00000 0.00002 0.00000 0.00003 2.10003 A54 1.92625 -0.00001 -0.00001 -0.00001 -0.00002 1.92623 A55 2.14703 0.00001 -0.00002 0.00006 0.00004 2.14707 A56 2.20989 -0.00001 0.00002 -0.00004 -0.00002 2.20987 A57 1.92697 -0.00002 0.00004 -0.00004 0.00000 1.92697 A58 2.10211 0.00002 -0.00007 0.00007 -0.00000 2.10211 A59 2.25410 -0.00001 0.00003 -0.00003 0.00000 2.25410 A60 2.06585 -0.00001 0.00002 -0.00004 -0.00002 2.06582 A61 2.08252 -0.00001 -0.00001 -0.00002 -0.00003 2.08249 A62 2.13481 0.00002 -0.00001 0.00006 0.00005 2.13487 A63 2.12183 -0.00001 0.00006 -0.00002 0.00004 2.12186 A64 2.09359 0.00001 -0.00001 0.00001 -0.00000 2.09358 A65 2.06777 0.00001 -0.00005 0.00002 -0.00004 2.06774 A66 1.99685 -0.00001 -0.00002 -0.00001 -0.00003 1.99682 A67 2.12690 0.00000 0.00004 0.00000 0.00004 2.12694 A68 2.15942 0.00000 -0.00002 0.00000 -0.00001 2.15941 A69 2.11240 -0.00000 0.00002 -0.00001 0.00001 2.11241 A70 2.10114 -0.00000 0.00006 -0.00001 0.00005 2.10119 A71 2.06962 0.00000 -0.00008 0.00002 -0.00006 2.06956 A72 2.11174 -0.00001 0.00004 -0.00003 0.00001 2.11175 A73 2.07848 0.00000 0.00001 -0.00001 -0.00000 2.07847 A74 2.09297 0.00001 -0.00005 0.00004 -0.00001 2.09296 A75 2.09284 0.00001 0.00003 0.00001 0.00003 2.09288 A76 2.09729 -0.00000 -0.00004 0.00001 -0.00002 2.09727 A77 2.09304 -0.00001 0.00001 -0.00002 -0.00001 2.09303 A78 2.09326 0.00001 0.00000 0.00002 0.00003 2.09329 A79 2.09744 -0.00000 -0.00001 -0.00002 -0.00002 2.09742 A80 2.09248 -0.00000 0.00000 -0.00001 -0.00000 2.09247 A81 2.08835 -0.00000 -0.00003 -0.00001 -0.00005 2.08830 A82 2.09658 0.00000 0.00003 0.00000 0.00003 2.09661 A83 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A84 3.14091 0.00001 0.00000 0.00002 0.00002 3.14093 A85 3.14118 -0.00000 -0.00002 0.00005 0.00003 3.14122 D1 0.00895 0.00000 0.00003 -0.00009 -0.00006 0.00890 D2 3.11399 -0.00000 0.00004 -0.00000 0.00004 3.11403 D3 -0.00577 -0.00000 0.00003 0.00007 0.00010 -0.00567 D4 3.13317 0.00000 0.00024 0.00006 0.00031 3.13348 D5 -2.77193 -0.00000 0.00044 -0.00010 0.00034 -2.77159 D6 -0.69190 0.00000 0.00048 -0.00010 0.00037 -0.69152 D7 1.43541 0.00000 0.00040 -0.00008 0.00033 1.43574 D8 3.14152 0.00000 -0.00007 -0.00003 -0.00010 3.14142 D9 -0.00325 0.00000 -0.00002 0.00011 0.00009 -0.00316 D10 -1.00779 -0.00000 -0.00005 -0.00015 -0.00021 -1.00800 D11 1.08461 -0.00000 0.00003 -0.00020 -0.00017 1.08445 D12 3.13249 -0.00000 0.00000 -0.00018 -0.00018 3.13231 D13 2.13772 -0.00000 -0.00011 -0.00032 -0.00043 2.13729 D14 -2.05306 -0.00001 -0.00003 -0.00037 -0.00040 -2.05345 D15 -0.00518 -0.00001 -0.00006 -0.00035 -0.00041 -0.00559 D16 -0.00035 -0.00000 0.00003 -0.00015 -0.00012 -0.00047 D17 -3.13717 0.00000 -0.00003 -0.00000 -0.00003 -3.13720 D18 3.13767 -0.00000 0.00009 -0.00000 0.00009 3.13775 D19 0.00085 0.00000 0.00003 0.00015 0.00018 0.00103 D20 -0.00951 -0.00000 -0.00008 0.00008 -0.00001 -0.00952 D21 -3.11197 0.00000 -0.00009 -0.00002 -0.00011 -3.11208 D22 0.00502 -0.00000 0.00011 -0.00002 0.00009 0.00511 D23 -3.13449 -0.00000 -0.00007 -0.00004 -0.00011 -3.13461 D24 0.00591 -0.00000 -0.00000 -0.00003 -0.00003 0.00588 D25 -3.13903 -0.00000 0.00000 -0.00005 -0.00005 -3.13908 D26 0.00370 0.00000 -0.00003 0.00013 0.00010 0.00379 D27 3.14030 -0.00000 0.00003 -0.00003 0.00000 3.14030 D28 -0.00615 -0.00000 0.00002 -0.00006 -0.00004 -0.00619 D29 3.13886 -0.00000 0.00002 -0.00004 -0.00002 3.13884 D30 -0.91619 -0.00000 0.00008 0.00006 0.00013 -0.91606 D31 1.27020 0.00000 0.00012 0.00005 0.00018 1.27038 D32 -2.97130 -0.00000 0.00013 0.00002 0.00015 -2.97115 D33 -2.98363 0.00000 0.00000 0.00013 0.00013 -2.98350 D34 -0.79724 0.00001 0.00005 0.00012 0.00017 -0.79707 D35 1.24444 0.00000 0.00006 0.00009 0.00015 1.24459 D36 1.17110 -0.00000 0.00007 0.00004 0.00011 1.17121 D37 -2.92569 0.00000 0.00011 0.00004 0.00015 -2.92555 D38 -0.88401 -0.00000 0.00012 0.00001 0.00012 -0.88389 D39 1.14329 0.00000 -0.00024 0.00016 -0.00009 1.14320 D40 -0.94342 0.00000 -0.00025 0.00017 -0.00008 -0.94350 D41 -3.03853 0.00000 -0.00026 0.00017 -0.00009 -3.03862 D42 -3.09184 0.00000 -0.00018 0.00010 -0.00007 -3.09192 D43 1.10464 -0.00000 -0.00019 0.00011 -0.00007 1.10456 D44 -0.99047 -0.00000 -0.00019 0.00012 -0.00008 -0.99055 D45 -0.97896 0.00000 -0.00018 0.00016 -0.00002 -0.97898 D46 -3.06567 0.00000 -0.00019 0.00017 -0.00002 -3.06569 D47 1.12241 0.00000 -0.00019 0.00017 -0.00002 1.12238 D48 -3.10142 0.00000 -0.00009 0.00006 -0.00003 -3.10145 D49 0.05100 0.00000 -0.00014 0.00005 -0.00009 0.05091 D50 1.12843 0.00001 -0.00013 0.00011 -0.00002 1.12840 D51 -2.00234 0.00000 -0.00017 0.00009 -0.00008 -2.00242 D52 -0.99281 -0.00000 -0.00010 0.00002 -0.00008 -0.99289 D53 2.15961 -0.00001 -0.00015 0.00001 -0.00014 2.15947 D54 1.12818 -0.00000 -0.00011 0.00024 0.00014 1.12832 D55 -0.98101 0.00000 -0.00009 0.00027 0.00018 -0.98083 D56 -3.06349 0.00000 -0.00010 0.00026 0.00015 -3.06334 D57 -1.09103 -0.00000 -0.00015 0.00025 0.00010 -1.09093 D58 3.08296 -0.00000 -0.00013 0.00028 0.00014 3.08310 D59 1.00048 -0.00000 -0.00015 0.00027 0.00011 1.00060 D60 -3.12108 0.00000 -0.00010 0.00029 0.00018 -3.12090 D61 1.05291 0.00001 -0.00008 0.00031 0.00022 1.05314 D62 -1.02956 0.00000 -0.00010 0.00030 0.00020 -1.02937 D63 1.92134 0.00000 0.00040 -0.00011 0.00029 1.92163 D64 -1.26192 0.00000 0.00041 -0.00001 0.00040 -1.26153 D65 -2.16106 -0.00000 0.00042 -0.00012 0.00030 -2.16076 D66 0.93885 -0.00000 0.00043 -0.00002 0.00041 0.93926 D67 -0.11492 -0.00000 0.00035 -0.00012 0.00024 -0.11469 D68 2.98499 -0.00000 0.00036 -0.00002 0.00034 2.98534 D69 0.00767 0.00000 -0.00005 0.00002 -0.00003 0.00764 D70 -3.13465 -0.00000 -0.00006 0.00001 -0.00006 -3.13471 D71 3.13892 0.00000 -0.00000 0.00003 0.00003 3.13895 D72 -0.00339 0.00000 -0.00002 0.00002 0.00000 -0.00339 D73 3.13469 -0.00000 0.00005 -0.00001 0.00004 3.13473 D74 0.00238 -0.00000 0.00006 -0.00003 0.00003 0.00241 D75 0.00315 -0.00000 0.00001 -0.00003 -0.00002 0.00313 D76 -3.12915 -0.00000 0.00001 -0.00004 -0.00003 -3.12918 D77 -3.14070 -0.00000 -0.00000 -0.00002 -0.00002 -3.14071 D78 0.00145 -0.00000 -0.00001 -0.00001 -0.00002 0.00143 D79 0.00160 -0.00000 0.00002 -0.00001 0.00001 0.00161 D80 -3.13944 -0.00000 0.00001 -0.00000 0.00001 -3.13943 D81 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00119 D82 -3.14043 0.00000 -0.00000 -0.00000 -0.00001 -3.14044 D83 3.13099 0.00000 -0.00000 0.00003 0.00003 3.13102 D84 -0.00823 0.00000 -0.00001 0.00001 0.00000 -0.00822 D85 0.00189 0.00000 -0.00008 -0.00005 -0.00013 0.00176 D86 -3.13676 -0.00000 -0.00032 -0.00004 -0.00036 -3.13712 D87 3.14123 0.00000 0.00012 -0.00003 0.00009 3.14132 D88 0.00258 -0.00000 -0.00012 -0.00002 -0.00014 0.00244 D89 -3.04414 -0.00000 -0.00315 -0.00006 -0.00321 -3.04735 D90 0.09846 -0.00000 -0.00316 -0.00005 -0.00320 0.09526 D91 0.09980 -0.00001 -0.00335 -0.00008 -0.00344 0.09637 D92 -3.04078 -0.00000 -0.00336 -0.00007 -0.00343 -3.04421 D93 -3.14147 0.00000 0.00001 0.00001 0.00002 -3.14145 D94 0.00060 -0.00000 -0.00000 -0.00000 -0.00001 0.00059 D95 -0.00043 -0.00000 0.00002 0.00000 0.00002 -0.00041 D96 -3.14155 -0.00000 0.00000 -0.00001 -0.00000 -3.14156 D97 3.14130 -0.00000 -0.00002 -0.00001 -0.00004 3.14126 D98 -0.00077 -0.00000 -0.00001 -0.00000 -0.00001 -0.00078 D99 -0.00264 0.00000 -0.00001 0.00001 -0.00001 -0.00265 D100 3.13847 0.00000 0.00000 0.00002 0.00002 3.13849 D101 -3.13671 0.00000 -0.00018 0.00001 -0.00017 -3.13688 D102 0.01138 -0.00000 -0.00035 0.00001 -0.00034 0.01105 D103 0.00388 -0.00000 -0.00017 -0.00001 -0.00017 0.00371 D104 -3.13121 -0.00000 -0.00034 -0.00001 -0.00034 -3.13155 D105 3.13756 -0.00000 0.00015 -0.00001 0.00014 3.13770 D106 -0.00278 -0.00000 0.00012 -0.00003 0.00009 -0.00269 D107 -0.00305 0.00000 0.00014 0.00001 0.00015 -0.00290 D108 3.13979 -0.00000 0.00011 -0.00001 0.00010 3.13989 D109 -0.00213 0.00000 0.00008 0.00001 0.00009 -0.00204 D110 -3.14034 -0.00000 -0.00003 -0.00000 -0.00003 -3.14037 D111 3.13308 0.00000 0.00025 0.00001 0.00026 3.13333 D112 -0.00514 -0.00000 0.00014 -0.00001 0.00014 -0.00500 D113 0.00048 -0.00000 -0.00003 -0.00001 -0.00004 0.00044 D114 -3.14007 -0.00000 -0.00005 0.00000 -0.00005 -3.14012 D115 3.14082 0.00000 -0.00000 0.00001 0.00001 3.14082 D116 0.00027 0.00000 -0.00002 0.00002 -0.00000 0.00027 D117 -0.00053 -0.00000 0.00003 -0.00001 0.00002 -0.00051 D118 3.14151 -0.00000 -0.00002 -0.00001 -0.00003 3.14147 D119 3.13770 0.00000 0.00014 0.00000 0.00014 3.13784 D120 -0.00345 0.00000 0.00009 -0.00000 0.00009 -0.00337 D121 0.00134 0.00000 -0.00005 0.00001 -0.00005 0.00130 D122 -3.14069 0.00000 -0.00001 0.00001 0.00001 -3.14068 D123 -3.14129 -0.00000 -0.00003 -0.00000 -0.00004 -3.14133 D124 -0.00014 0.00000 0.00001 0.00001 0.00002 -0.00012 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011427 0.001800 NO RMS Displacement 0.001747 0.001200 NO Predicted change in Energy=-4.862461D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747231 -1.706482 2.555052 2 9 0 -3.577813 -1.134621 1.755434 3 9 0 -7.062471 -1.203326 -1.385825 4 8 0 -0.921327 0.293906 -1.311109 5 7 0 -2.137005 2.081409 0.702954 6 7 0 1.560643 -1.013597 0.219260 7 7 0 -1.825113 2.805744 -0.406287 8 7 0 -3.448917 3.837786 0.768916 9 7 0 8.710937 0.922634 -1.612546 10 6 0 -1.587911 -0.203504 -0.162269 11 6 0 -0.888429 -1.555554 0.232463 12 6 0 -1.446528 0.828137 0.991063 13 6 0 -3.074930 -0.471499 -0.479054 14 6 0 -0.809594 -2.524437 -0.960782 15 6 0 0.482015 -1.371069 0.844550 16 6 0 -3.991680 -0.921658 0.471913 17 6 0 -3.578404 -0.281506 -1.770618 18 6 0 2.666524 -0.968269 1.048524 19 6 0 -5.326836 -1.174753 0.204080 20 6 0 -4.911908 -0.520977 -2.094206 21 6 0 -3.106841 2.715834 1.386915 22 6 0 2.411217 -1.312109 2.352764 23 6 0 -5.759829 -0.963904 -1.094222 24 6 0 3.971097 -0.569714 0.489898 25 6 0 -2.641170 3.844931 -0.322692 26 6 0 5.145989 -0.614500 1.259904 27 6 0 4.059396 -0.131208 -0.841478 28 6 0 6.365658 -0.231935 0.725006 29 6 0 5.275196 0.253327 -1.387813 30 6 0 6.439558 0.206541 -0.607054 31 6 0 7.694317 0.602079 -1.163005 32 1 0 -1.516597 -2.010557 1.000166 33 1 0 -0.388471 1.049458 1.133260 34 1 0 -1.854715 0.441523 1.922140 35 1 0 -0.173044 -2.118995 -1.746034 36 1 0 -1.802653 -2.710901 -1.373375 37 1 0 -0.392308 -3.478632 -0.632502 38 1 0 -1.091954 1.251394 -1.372608 39 1 0 -2.898307 0.055523 -2.540682 40 1 0 -5.995989 -1.521184 0.980202 41 1 0 -5.284242 -0.369679 -3.099058 42 1 0 -3.520536 2.336893 2.308526 43 1 0 3.088327 -1.354043 3.190709 44 1 0 -2.647891 4.625497 -1.067990 45 1 0 5.115165 -0.956314 2.286710 46 1 0 3.161715 -0.094337 -1.443522 47 1 0 7.262265 -0.273103 1.330586 48 1 0 5.327766 0.590569 -2.415482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435360 0.000000 3 F 8.762141 4.692021 0.000000 4 O 4.661849 4.301313 6.321466 0.000000 5 N 5.108542 3.677838 6.277952 2.954571 0.000000 6 N 2.568589 5.364532 8.773276 3.195585 4.846197 7 N 5.978851 4.824052 6.667987 2.818663 1.361012 8 N 7.178917 5.070963 6.566086 4.824345 2.193245 9 N 9.364920 12.906934 15.917647 9.657467 11.152674 10 C 3.885314 2.916209 5.698029 1.418302 2.504185 11 C 2.844747 3.119200 6.392316 2.409190 3.873991 12 C 3.699045 2.996508 6.427694 2.420998 1.459608 13 C 5.033875 2.384441 4.154309 2.432317 2.965499 14 C 3.931137 4.119764 6.405034 2.842230 5.073841 15 C 1.763138 4.167472 7.869052 3.064046 4.335772 16 C 5.235714 1.365308 3.600039 3.752843 3.537176 17 C 6.281170 3.627788 3.624436 2.757228 3.712082 18 C 2.549171 6.286426 10.031682 4.475894 5.700338 19 C 6.534837 2.338245 2.353942 4.884799 4.585464 20 C 7.419358 4.120206 2.364810 4.147530 4.721928 21 C 5.981245 3.896618 6.220523 4.233384 1.345689 22 C 1.722004 6.021361 10.185265 5.206639 5.909666 23 C 7.497364 3.593171 1.356182 5.004021 5.062473 24 C 3.993797 7.675073 11.209791 5.284438 6.662039 25 C 7.112022 5.476481 6.794339 4.067506 2.101462 26 C 4.713693 8.753331 12.505722 6.651889 7.785893 27 C 4.998834 8.128822 11.186673 5.020844 6.758427 28 C 6.090162 10.037392 13.627687 7.584354 8.811772 29 C 6.315813 9.496430 12.423360 6.197131 7.915423 30 C 6.786837 10.379200 13.597756 7.394995 8.876299 31 C 8.210689 11.772610 14.868488 8.622426 10.115588 32 H 2.763159 2.363537 6.091083 3.317662 4.149388 33 H 3.302501 3.915253 7.480849 2.613375 2.075442 34 H 3.432875 2.341172 6.385051 3.368516 2.062844 35 H 4.417738 4.982140 6.959339 2.563431 5.243861 36 H 4.789917 3.927505 5.471620 3.132008 5.233466 37 H 3.820938 4.619965 7.087707 3.869420 5.978417 38 H 5.249585 4.653731 6.455454 0.974515 2.467593 39 H 6.508542 4.509411 4.500962 2.340327 3.899355 40 H 6.927157 2.568655 2.614670 5.856351 5.286520 41 H 8.374644 5.202224 2.606191 4.761527 5.510738 42 H 5.884173 3.515765 6.223076 4.902187 2.134781 43 H 2.451327 6.822433 11.135802 6.249754 6.730183 44 H 8.046567 6.481932 7.318792 4.669348 3.141597 45 H 4.440000 8.711022 12.721766 7.137687 8.020599 46 H 4.941389 7.532380 10.284316 4.103596 6.116998 47 H 6.782297 10.882555 14.609663 8.618076 9.709991 48 H 7.138903 9.984095 12.561696 6.352858 8.226181 6 7 8 9 10 6 N 0.000000 7 N 5.142180 0.000000 8 N 6.995265 2.254541 0.000000 9 N 7.630937 10.770771 12.729160 0.000000 10 C 3.273409 3.028429 4.545599 10.461250 0.000000 11 C 2.508355 4.506251 5.994330 10.084309 1.572618 12 C 3.609812 2.450886 3.621726 10.486267 1.553849 13 C 4.719115 3.508227 4.501914 11.922041 1.543826 14 C 3.048468 5.454317 7.101814 10.146310 2.574904 15 C 1.297001 4.932869 6.526110 8.888956 2.580986 16 C 5.558829 4.399861 4.799491 13.003956 2.587671 17 C 5.559260 3.803491 4.840926 12.349204 2.560260 18 C 1.383007 6.044374 7.782992 6.869623 4.488998 19 C 6.889381 5.336569 5.382487 14.309375 3.880347 20 C 6.891205 4.841947 5.416330 13.707585 3.857735 21 C 6.087485 2.206011 1.325788 12.323643 3.637259 22 C 2.316123 6.520396 7.960600 7.772016 4.852568 23 C 7.437541 5.492312 5.645160 14.602423 4.341848 24 C 2.465881 6.767046 8.634843 5.395688 5.609100 25 C 6.446258 1.323952 1.357982 11.792959 4.186277 26 C 3.754587 7.941695 9.692076 4.829348 6.894701 27 C 2.854390 6.591094 8.644133 4.831352 5.688464 28 C 4.894379 8.808861 10.624991 3.506780 8.002957 29 C 4.240954 7.608720 9.675225 3.507533 6.986622 30 C 5.096601 8.666080 10.623614 2.585143 8.050231 31 C 6.491767 9.800424 11.763239 1.156874 9.370710 32 H 3.327633 5.026932 6.163639 10.955926 2.149833 33 H 2.981717 2.742022 4.156183 9.505511 2.164940 34 H 4.084341 3.318432 3.925049 11.151613 2.198182 35 H 2.844285 5.364448 7.248418 9.391189 2.859941 36 H 4.090120 5.600816 7.084130 11.126336 2.792836 37 H 3.258207 6.449612 8.052131 10.158774 3.518104 38 H 3.834123 1.971624 4.102539 9.811336 1.956431 39 H 5.351872 3.642952 5.055900 11.678521 2.727835 40 H 7.611791 6.167727 5.937236 15.132357 4.740535 41 H 7.634023 5.412939 6.002700 14.133111 4.723897 42 H 6.434998 3.234886 2.151327 12.922223 4.036519 43 H 3.358457 7.374558 8.692280 7.737457 5.867999 44 H 7.153192 2.103881 2.153221 11.959544 5.026245 45 H 4.112452 8.341029 9.931293 5.627097 7.176033 46 H 2.484616 5.861295 8.003558 5.644170 4.920617 47 H 5.855926 9.750716 11.486701 3.491484 8.975471 48 H 4.868925 7.752905 9.885088 3.492967 7.316700 11 12 13 14 15 11 C 0.000000 12 C 2.562992 0.000000 13 C 2.542089 2.549900 0.000000 14 C 1.539085 3.931302 3.094893 0.000000 15 C 1.512218 2.928694 3.900386 2.501547 0.000000 16 C 3.176370 3.131948 1.395497 3.840207 4.511627 17 C 3.587686 3.661022 1.399186 3.654160 4.951086 18 C 3.694395 4.488605 5.961927 4.306085 2.230680 19 C 4.454803 4.437082 2.456078 4.856339 5.847349 20 C 4.761524 4.831961 2.446559 4.703985 6.201076 21 C 4.949633 2.544944 3.693501 6.184615 5.465969 22 C 3.929708 4.617042 6.230861 4.777337 2.449491 23 C 5.083373 5.115114 2.798139 5.192100 6.548683 24 C 4.965194 5.617456 7.113017 5.364739 3.597449 25 C 5.704869 3.500595 4.340986 6.658129 6.190589 26 C 6.193175 6.753870 8.404043 6.636888 4.743160 27 C 5.259570 5.881645 7.151626 5.426679 4.144587 28 C 7.390287 7.888269 9.520076 7.718918 5.994095 29 C 6.624773 7.153393 8.430648 6.702463 5.531428 30 C 7.583479 8.070360 9.539476 7.754584 6.331534 31 C 8.959143 9.393943 10.844217 9.062699 7.742151 32 H 1.091325 2.839573 2.642951 2.146914 2.104189 33 H 2.801335 1.090270 3.482805 4.163542 2.588445 34 H 2.788733 1.087654 2.843987 4.266197 3.147538 35 H 2.178002 4.218891 3.569373 1.089128 2.774819 36 H 2.179300 4.271087 2.726430 1.091406 3.454570 37 H 2.166225 4.721822 4.032724 1.091963 2.718078 38 H 3.239850 2.427305 2.774706 3.808704 3.777629 39 H 3.784906 3.895872 2.135243 3.676276 4.992148 40 H 5.162118 5.120256 3.429847 5.627844 6.481163 41 H 5.641675 5.735146 3.428681 5.407188 7.057234 42 H 5.137039 2.883325 3.981988 6.455239 5.649126 43 H 4.960486 5.492292 7.227156 5.813647 3.506795 44 H 6.556850 4.483628 5.148648 7.383251 7.029433 45 H 6.373552 6.922339 8.658068 6.935992 4.870105 46 H 4.620362 5.292831 6.322040 4.680782 3.747814 47 H 8.323723 8.784707 10.496273 8.687565 6.885750 48 H 7.089325 7.586306 8.688097 7.034672 6.160936 16 17 18 19 20 16 C 0.000000 17 C 2.368446 0.000000 18 C 6.683289 6.886097 0.000000 19 C 1.385075 2.784660 8.040493 0.000000 20 C 2.755419 1.392942 8.216414 2.425223 0.000000 21 C 3.853767 4.379090 6.857031 4.632941 5.084626 22 C 6.684844 7.344384 1.372753 8.032009 8.604045 23 C 2.362396 2.383651 8.694528 1.384749 1.383880 24 C 7.970572 7.885935 1.474049 9.321981 9.251364 25 C 5.017534 4.472402 7.295118 5.717299 5.230264 26 C 9.176725 9.241752 2.513479 10.540812 10.602834 27 C 8.195708 7.695575 2.492563 9.501764 9.066726 28 C 10.383363 10.252559 3.785557 11.742005 11.628198 29 C 9.524399 8.877997 3.772692 10.815573 10.240880 30 C 10.547404 10.097110 4.284495 11.874929 11.471559 31 C 11.897785 11.323611 5.712754 13.212740 12.690362 32 H 2.755139 3.862370 4.311288 3.981237 4.829298 33 H 4.160024 4.514382 3.662157 5.495265 5.774451 34 H 2.920281 4.138880 4.815841 4.197583 5.138469 35 H 4.575466 3.869554 4.146911 5.590716 5.013154 36 H 3.376140 3.035301 5.373631 4.155476 3.870766 37 H 4.551190 4.654904 4.299329 5.509746 5.595631 38 H 4.066058 2.947987 4.991487 5.128972 4.272476 39 H 3.350535 1.081259 6.700590 3.865883 2.141560 40 H 2.152914 3.866332 8.680410 1.081732 3.409931 41 H 3.837608 2.163888 8.987515 3.400100 1.082244 42 H 3.770051 4.847553 7.126810 4.474714 5.430229 43 H 7.596402 8.379165 2.217137 8.931241 9.624349 44 H 5.911684 5.043632 8.000804 6.514431 5.715338 45 H 9.285974 9.617454 2.743918 10.649903 10.950987 46 H 7.451471 6.750647 2.686868 8.714206 8.111029 47 H 11.305274 11.275533 4.656570 12.671521 12.649155 48 H 9.872991 8.971969 4.638051 11.113010 10.304837 21 22 23 24 25 21 C 0.000000 22 C 6.899721 0.000000 23 C 5.170577 8.875188 0.000000 24 C 7.854723 2.540600 9.866902 0.000000 25 C 2.101062 7.699334 5.783268 7.991963 0.000000 26 C 8.900363 3.026546 11.162476 1.405449 9.112134 27 C 8.026601 3.783412 9.857710 1.404509 7.808739 28 C 9.942620 4.410666 12.283030 2.429669 9.941904 29 C 9.166330 4.964361 11.105838 2.429788 8.758023 30 C 10.070064 5.224400 12.265086 2.810547 9.786642 31 C 11.297569 6.628416 13.545150 4.238815 10.864829 32 H 5.001722 4.212490 4.846335 5.696594 6.107483 33 H 3.198545 3.860367 6.153600 4.694834 3.874161 34 H 2.650806 4.632368 5.130651 6.083914 4.152224 35 H 6.465145 4.912191 5.742061 4.957174 6.609536 36 H 6.226521 5.796329 4.334648 6.433713 6.692233 37 H 7.058198 4.633076 5.945362 5.362919 7.667330 38 H 3.717435 5.720328 5.174370 5.693843 3.198254 39 H 4.748343 7.348965 3.364489 7.534192 4.398319 40 H 5.144406 8.521077 2.160918 10.024395 6.461233 41 H 5.863909 9.477902 2.144447 9.928843 5.697103 42 H 1.078938 6.964400 5.242937 8.238953 3.157652 43 H 7.628741 1.078141 9.838838 2.947683 8.497086 44 H 3.143884 8.517705 6.397363 8.557350 1.079258 45 H 9.049623 2.728056 11.388427 2.164921 9.487975 46 H 7.429887 4.056846 8.970625 2.149231 7.102646 47 H 10.791444 5.065279 13.263930 3.409768 10.852168 48 H 9.493027 5.904457 11.273725 3.409991 8.858588 26 27 28 29 30 26 C 0.000000 27 C 2.414553 0.000000 28 C 1.385664 2.789779 0.000000 29 C 2.789305 1.387271 2.426641 0.000000 30 C 2.415153 2.415409 1.404317 1.402680 0.000000 31 C 3.720825 3.722062 2.454690 2.454448 1.428269 32 H 6.812230 6.165654 8.085119 7.546924 8.414218 33 H 5.780574 5.007702 6.886718 6.250340 7.096561 34 H 7.110809 6.553038 8.334339 7.863005 8.674503 35 H 6.292160 4.762674 7.240280 5.953113 7.101542 36 H 7.720925 6.426612 8.790323 7.673513 8.776831 37 H 6.515918 5.573741 7.619316 6.827783 7.762444 38 H 7.023077 5.360046 7.887726 6.444918 7.642085 39 H 8.922112 7.164621 9.826922 8.256779 9.537161 40 H 11.182307 10.313162 12.431315 11.653154 12.654929 41 H 11.307087 9.615462 12.262243 10.715327 11.999567 42 H 9.215150 8.571430 10.336500 9.765709 10.594455 43 H 2.917002 4.323983 4.252024 5.322489 5.299922 44 H 9.675806 8.225888 10.394880 9.055024 10.115402 45 H 1.082644 3.403089 2.127764 3.871816 3.388233 46 H 3.393586 1.081502 3.871265 2.142610 3.396242 47 H 2.144801 3.872514 1.082740 3.408117 2.159017 48 H 3.872170 2.146442 3.408284 1.082867 2.157306 31 32 33 34 35 31 C 0.000000 32 H 9.815606 0.000000 33 H 8.414538 3.264057 0.000000 34 H 10.036330 2.641412 1.772509 0.000000 35 H 8.345031 3.059167 4.286704 4.779097 0.000000 36 H 10.060444 2.491186 4.735338 4.560801 1.773373 37 H 9.073431 2.466754 4.860199 4.902290 1.771057 38 H 8.812724 4.055946 2.610563 3.477508 3.513312 39 H 10.695813 4.326132 4.559061 4.599441 3.575899 40 H 14.018776 4.506089 6.170566 4.678634 6.457277 41 H 13.158101 5.804418 6.625333 6.134503 5.569122 42 H 11.867352 4.962650 3.584491 2.552779 6.892031 43 H 6.632977 5.141480 4.700855 5.409898 5.965997 44 H 11.097666 7.042323 4.768495 5.203426 7.216147 45 H 4.580519 6.837169 5.970224 7.118011 6.751297 46 H 4.594363 5.615167 4.533419 6.064602 3.912975 47 H 2.677800 8.955241 7.766715 9.164058 8.255709 48 H 2.677573 8.079468 6.743849 8.391973 6.168371 36 37 38 39 40 36 H 0.000000 37 H 1.768439 0.000000 38 H 4.025528 4.838431 0.000000 39 H 3.196274 4.734072 2.461181 0.000000 40 H 4.953667 6.150907 6.105117 4.947551 0.000000 41 H 4.536603 6.299247 4.814954 2.487020 4.298012 42 H 6.479795 7.228817 4.541703 5.395057 4.772533 43 H 6.825952 5.589780 6.714679 8.406873 9.350887 44 H 7.391240 8.423433 3.728043 4.807930 7.292910 45 H 8.020661 6.724295 7.536107 9.409743 11.201954 46 H 5.612154 4.974162 4.462031 6.160365 9.579868 47 H 9.768674 8.527697 8.912032 10.878048 13.321478 48 H 7.926447 7.242697 6.537360 8.244405 12.009063 41 42 43 44 45 41 H 0.000000 42 H 6.299060 0.000000 43 H 10.518083 7.620915 0.000000 44 H 6.002281 4.171340 9.316417 0.000000 45 H 11.725967 9.242349 2.254655 10.132900 0.000000 46 H 8.611086 8.039976 4.802951 7.494623 4.298092 47 H 13.305860 11.137201 4.695769 11.311969 2.447650 48 H 10.677268 10.181274 6.342395 9.039219 4.954660 46 47 48 46 H 0.000000 47 H 4.954002 0.000000 48 H 2.470947 4.303631 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): 0.2702605 0.0616581 0.0586814 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 3073.5016133944 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= 0.000009 -0.000090 0.000033 Rot= 1.000000 -0.000067 -0.000007 0.000006 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2842 2640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2334 1841. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82258383 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 -0.000022548 -0.000003849 -0.000035573 2 9 -0.000004857 0.000002935 -0.000014287 3 9 -0.000018495 -0.000004513 -0.000000971 4 8 0.000023269 0.000007024 -0.000015792 5 7 0.000000848 -0.000024127 0.000035649 6 7 0.000010376 -0.000002570 0.000008549 7 7 0.000028128 -0.000004970 -0.000024068 8 7 0.000019852 -0.000018781 -0.000015684 9 7 -0.000028347 -0.000003243 0.000009523 10 6 -0.000006010 0.000000672 0.000036214 11 6 -0.000003289 -0.000005151 -0.000016373 12 6 -0.000002599 0.000018179 -0.000006912 13 6 -0.000015762 0.000004336 -0.000062391 14 6 0.000005245 -0.000016033 -0.000021977 15 6 0.000009473 -0.000002001 0.000051711 16 6 -0.000019511 -0.000014125 0.000047427 17 6 0.000005103 -0.000000396 0.000009912 18 6 -0.000036522 -0.000007547 -0.000015996 19 6 0.000013433 -0.000004446 0.000022319 20 6 -0.000030924 -0.000010303 0.000011100 21 6 -0.000010788 0.000009479 -0.000010488 22 6 0.000021399 0.000003928 0.000018862 23 6 0.000044570 0.000020685 -0.000029372 24 6 0.000025196 0.000002596 0.000001410 25 6 -0.000034858 0.000015980 0.000042181 26 6 0.000015036 0.000006011 -0.000005186 27 6 -0.000002529 0.000011907 -0.000039118 28 6 -0.000024294 -0.000011195 0.000016527 29 6 0.000001238 -0.000006933 0.000023215 30 6 -0.000008906 0.000008762 -0.000020554 31 6 0.000030292 0.000002909 -0.000008879 32 1 0.000005441 0.000000011 0.000003088 33 1 0.000000802 -0.000006262 -0.000009523 34 1 0.000001433 0.000005314 0.000001145 35 1 -0.000001933 0.000004954 0.000005537 36 1 0.000003432 0.000001604 0.000000559 37 1 -0.000005385 0.000003950 0.000000324 38 1 -0.000003392 0.000005158 -0.000002271 39 1 0.000009415 0.000003977 0.000010298 40 1 -0.000002869 -0.000001131 -0.000002330 41 1 -0.000004705 0.000000387 0.000001061 42 1 -0.000002281 0.000007224 0.000004048 43 1 0.000009394 -0.000000961 -0.000007074 44 1 0.000000463 -0.000001168 0.000002582 45 1 -0.000001213 -0.000001970 0.000003620 46 1 0.000003475 -0.000001637 0.000006183 47 1 0.000006701 0.000000439 0.000000744 48 1 -0.000001996 0.000004890 -0.000008972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062391 RMS 0.000016517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031689 RMS 0.000008159 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= -8.50D-08 DEPred=-4.86D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 6.88D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00253 0.00301 0.00369 0.00652 Eigenvalues --- 0.00775 0.00890 0.01238 0.01485 0.01530 Eigenvalues --- 0.01653 0.01760 0.01786 0.02031 0.02050 Eigenvalues --- 0.02059 0.02110 0.02116 0.02140 0.02152 Eigenvalues --- 0.02153 0.02156 0.02163 0.02187 0.02193 Eigenvalues --- 0.02229 0.02241 0.02280 0.02284 0.02301 Eigenvalues --- 0.02362 0.02470 0.02486 0.02909 0.03476 Eigenvalues --- 0.03866 0.04740 0.04842 0.05047 0.05414 Eigenvalues --- 0.05493 0.05566 0.05642 0.05923 0.06305 Eigenvalues --- 0.07075 0.07868 0.08775 0.09473 0.13118 Eigenvalues --- 0.15157 0.15893 0.15966 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16019 0.16063 0.16146 0.16363 0.17152 Eigenvalues --- 0.17604 0.18960 0.19366 0.20786 0.22046 Eigenvalues --- 0.22473 0.22868 0.23274 0.23645 0.24016 Eigenvalues --- 0.24139 0.24637 0.24798 0.24943 0.25004 Eigenvalues --- 0.25038 0.25308 0.25651 0.25774 0.25890 Eigenvalues --- 0.26983 0.27358 0.27537 0.28701 0.30082 Eigenvalues --- 0.31139 0.31576 0.32393 0.33899 0.34586 Eigenvalues --- 0.34727 0.34778 0.34855 0.35012 0.35264 Eigenvalues --- 0.35513 0.35633 0.35671 0.35713 0.35744 Eigenvalues --- 0.35789 0.35837 0.36081 0.36134 0.36305 Eigenvalues --- 0.36691 0.38982 0.40266 0.41141 0.41499 Eigenvalues --- 0.42237 0.42742 0.43986 0.45147 0.45334 Eigenvalues --- 0.45751 0.46464 0.47000 0.47333 0.47526 Eigenvalues --- 0.47577 0.48284 0.48664 0.49980 0.51071 Eigenvalues --- 0.51607 0.53202 0.54037 0.55050 0.61599 Eigenvalues --- 0.65518 0.73691 1.30833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.31391739D-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: 2.93363 -1.93363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00359557 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00001008 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 3.33185 -0.00003 -0.00013 0.00001 -0.00012 3.33173 R2 3.25412 0.00002 -0.00002 0.00003 0.00001 3.25412 R3 2.58006 -0.00002 -0.00001 -0.00001 -0.00003 2.58003 R4 2.56281 0.00002 0.00018 -0.00006 0.00012 2.56293 R5 2.68020 0.00003 0.00007 0.00000 0.00007 2.68028 R6 1.84157 0.00001 0.00002 -0.00000 0.00001 1.84158 R7 2.57194 0.00002 0.00007 -0.00001 0.00006 2.57200 R8 2.75826 -0.00002 0.00003 -0.00003 -0.00000 2.75826 R9 2.54298 0.00001 -0.00010 0.00005 -0.00005 2.54293 R10 2.45098 -0.00000 -0.00002 0.00001 -0.00002 2.45096 R11 2.61350 -0.00002 -0.00000 -0.00001 -0.00002 2.61349 R12 2.50191 0.00002 -0.00001 0.00002 0.00001 2.50192 R13 2.50538 -0.00002 0.00005 -0.00003 0.00001 2.50539 R14 2.56621 -0.00003 -0.00002 -0.00002 -0.00004 2.56617 R15 2.18617 -0.00003 -0.00003 0.00001 -0.00002 2.18615 R16 2.97182 0.00002 -0.00009 0.00007 -0.00002 2.97180 R17 2.93635 0.00000 -0.00002 0.00001 -0.00001 2.93634 R18 2.91741 0.00003 0.00005 0.00001 0.00005 2.91746 R19 2.90845 0.00001 0.00003 0.00001 0.00004 2.90849 R20 2.85768 0.00001 0.00001 0.00002 0.00003 2.85771 R21 2.06230 -0.00000 0.00003 -0.00002 0.00002 2.06232 R22 2.06031 -0.00000 -0.00000 -0.00000 -0.00000 2.06031 R23 2.05537 -0.00000 0.00001 -0.00001 0.00000 2.05537 R24 2.63711 0.00003 0.00004 0.00001 0.00005 2.63716 R25 2.64408 -0.00002 -0.00004 -0.00000 -0.00004 2.64404 R26 2.05815 -0.00000 -0.00001 -0.00000 -0.00001 2.05814 R27 2.06246 -0.00000 0.00002 -0.00002 0.00001 2.06247 R28 2.06351 -0.00000 0.00000 -0.00001 -0.00000 2.06351 R29 2.61741 -0.00001 0.00005 -0.00004 0.00001 2.61742 R30 2.63228 0.00001 0.00004 -0.00001 0.00004 2.63232 R31 2.04328 0.00000 0.00001 -0.00000 0.00000 2.04329 R32 2.59413 0.00001 0.00004 -0.00001 0.00003 2.59416 R33 2.78555 0.00002 0.00000 0.00003 0.00004 2.78559 R34 2.61680 0.00002 -0.00007 0.00005 -0.00002 2.61678 R35 2.04418 0.00000 -0.00001 0.00001 -0.00001 2.04417 R36 2.61515 -0.00003 -0.00005 -0.00000 -0.00005 2.61510 R37 2.04514 0.00000 -0.00002 0.00001 -0.00001 2.04514 R38 2.03890 -0.00000 0.00002 -0.00001 0.00001 2.03891 R39 2.03739 0.00000 -0.00001 -0.00000 -0.00001 2.03738 R40 2.65591 -0.00000 0.00002 0.00001 0.00002 2.65594 R41 2.65414 0.00002 -0.00002 0.00004 0.00001 2.65415 R42 2.03950 -0.00000 0.00001 -0.00001 0.00001 2.03951 R43 2.61853 -0.00002 -0.00004 -0.00001 -0.00004 2.61848 R44 2.04590 0.00001 0.00004 -0.00001 0.00002 2.04592 R45 2.62156 -0.00001 0.00002 -0.00002 0.00000 2.62157 R46 2.04374 -0.00001 -0.00000 -0.00001 -0.00002 2.04372 R47 2.65378 0.00001 -0.00001 0.00002 0.00001 2.65379 R48 2.04608 0.00001 0.00001 -0.00000 0.00001 2.04609 R49 2.65068 -0.00001 -0.00004 0.00000 -0.00003 2.65065 R50 2.04632 0.00001 0.00001 0.00000 0.00002 2.04634 R51 2.69904 0.00000 0.00003 -0.00002 0.00001 2.69905 A1 1.55862 0.00000 0.00003 -0.00000 0.00002 1.55864 A2 1.88958 0.00000 0.00008 -0.00005 0.00003 1.88961 A3 2.10532 -0.00001 -0.00007 0.00003 -0.00004 2.10529 A4 1.90550 -0.00000 0.00003 -0.00002 0.00001 1.90551 A5 2.27236 0.00001 0.00005 -0.00002 0.00003 2.27239 A6 1.96595 0.00001 0.00005 -0.00001 0.00004 1.96599 A7 1.79776 -0.00002 0.00001 -0.00002 -0.00001 1.79776 A8 1.79844 0.00001 0.00006 -0.00001 0.00005 1.79849 A9 1.87108 -0.00000 -0.00001 0.00002 0.00001 1.87109 A10 1.90246 -0.00000 -0.00003 0.00000 -0.00003 1.90243 A11 1.92555 0.00000 -0.00007 0.00004 -0.00003 1.92552 A12 1.92200 0.00000 0.00007 -0.00003 0.00004 1.92205 A13 1.90782 -0.00000 0.00006 -0.00004 0.00001 1.90784 A14 1.93392 0.00000 -0.00003 0.00002 -0.00001 1.93391 A15 1.94917 0.00000 -0.00004 0.00005 0.00001 1.94918 A16 1.98209 0.00000 0.00005 -0.00000 0.00005 1.98214 A17 1.85355 -0.00000 0.00013 -0.00008 0.00005 1.85360 A18 1.92217 -0.00000 0.00006 -0.00003 0.00003 1.92220 A19 1.88852 0.00000 -0.00007 0.00004 -0.00003 1.88849 A20 1.86269 -0.00000 -0.00012 0.00001 -0.00011 1.86258 A21 1.96115 0.00001 0.00004 0.00000 0.00004 1.96119 A22 1.88654 0.00000 -0.00006 0.00005 -0.00002 1.88652 A23 1.87197 -0.00001 0.00001 -0.00003 -0.00002 1.87196 A24 1.89640 -0.00001 0.00008 -0.00007 0.00001 1.89641 A25 1.94469 0.00000 -0.00007 0.00004 -0.00003 1.94467 A26 1.90150 0.00000 -0.00000 0.00002 0.00001 1.90152 A27 2.15188 -0.00001 -0.00004 -0.00003 -0.00007 2.15181 A28 2.10881 0.00001 0.00002 0.00001 0.00003 2.10885 A29 2.02245 0.00001 0.00002 0.00002 0.00004 2.02249 A30 1.93325 -0.00001 -0.00004 -0.00000 -0.00005 1.93321 A31 1.93268 0.00000 -0.00002 0.00001 -0.00001 1.93267 A32 1.91409 -0.00000 0.00008 -0.00005 0.00003 1.91412 A33 1.89951 0.00000 -0.00003 0.00002 -0.00001 1.89951 A34 1.89516 0.00001 0.00000 0.00002 0.00002 1.89518 A35 1.88816 0.00000 0.00001 -0.00001 0.00000 1.88817 A36 1.97692 0.00000 -0.00000 0.00000 -0.00000 1.97691 A37 2.10109 0.00002 -0.00011 0.00007 -0.00004 2.10105 A38 2.20452 -0.00002 0.00012 -0.00008 0.00005 2.20457 A39 2.08497 0.00001 0.00003 -0.00001 0.00002 2.08499 A40 2.03252 0.00001 -0.00002 0.00003 0.00001 2.03253 A41 2.16570 -0.00001 -0.00001 -0.00002 -0.00003 2.16567 A42 2.13598 -0.00000 -0.00001 -0.00000 -0.00001 2.13597 A43 2.06395 -0.00001 -0.00004 -0.00001 -0.00006 2.06390 A44 2.08322 0.00002 0.00005 0.00002 0.00007 2.08329 A45 1.99628 0.00000 -0.00007 0.00002 -0.00005 1.99622 A46 2.08210 0.00001 -0.00004 0.00002 -0.00002 2.08208 A47 2.20481 -0.00001 0.00012 -0.00004 0.00007 2.20488 A48 2.04305 -0.00000 -0.00006 0.00002 -0.00004 2.04301 A49 2.11306 0.00001 -0.00004 0.00004 -0.00000 2.11306 A50 2.12707 -0.00000 0.00010 -0.00006 0.00004 2.12711 A51 2.06432 -0.00001 -0.00004 0.00000 -0.00004 2.06428 A52 2.11884 0.00001 -0.00001 0.00003 0.00002 2.11886 A53 2.10003 -0.00000 0.00005 -0.00003 0.00002 2.10005 A54 1.92623 0.00000 -0.00004 0.00002 -0.00002 1.92621 A55 2.14707 0.00001 0.00008 -0.00001 0.00007 2.14713 A56 2.20987 -0.00001 -0.00004 -0.00000 -0.00004 2.20983 A57 1.92697 -0.00001 0.00000 -0.00001 -0.00001 1.92696 A58 2.10211 0.00002 -0.00000 0.00001 0.00001 2.10212 A59 2.25410 -0.00000 0.00000 0.00000 0.00000 2.25411 A60 2.06582 -0.00001 -0.00005 -0.00000 -0.00005 2.06577 A61 2.08249 -0.00000 -0.00005 0.00002 -0.00003 2.08246 A62 2.13487 0.00001 0.00010 -0.00002 0.00008 2.13495 A63 2.12186 -0.00001 0.00007 -0.00002 0.00005 2.12192 A64 2.09358 0.00001 -0.00001 -0.00000 -0.00001 2.09357 A65 2.06774 0.00001 -0.00007 0.00003 -0.00004 2.06769 A66 1.99682 0.00001 -0.00005 0.00003 -0.00003 1.99680 A67 2.12694 -0.00001 0.00008 -0.00005 0.00003 2.12697 A68 2.15941 -0.00000 -0.00002 0.00002 -0.00000 2.15941 A69 2.11241 -0.00000 0.00002 -0.00001 0.00001 2.11242 A70 2.10119 0.00000 0.00010 0.00000 0.00010 2.10129 A71 2.06956 0.00000 -0.00012 0.00001 -0.00011 2.06945 A72 2.11175 -0.00001 0.00002 -0.00001 0.00001 2.11176 A73 2.07847 0.00000 -0.00000 -0.00002 -0.00002 2.07845 A74 2.09296 0.00001 -0.00002 0.00003 0.00001 2.09297 A75 2.09288 0.00000 0.00007 -0.00002 0.00004 2.09292 A76 2.09727 0.00000 -0.00005 0.00002 -0.00003 2.09725 A77 2.09303 -0.00000 -0.00002 0.00000 -0.00002 2.09302 A78 2.09329 0.00000 0.00005 -0.00002 0.00003 2.09332 A79 2.09742 -0.00000 -0.00004 0.00001 -0.00003 2.09738 A80 2.09247 0.00000 -0.00001 0.00001 0.00000 2.09248 A81 2.08830 0.00000 -0.00009 0.00004 -0.00005 2.08825 A82 2.09661 -0.00000 0.00006 -0.00003 0.00003 2.09664 A83 2.09827 0.00000 0.00003 -0.00001 0.00002 2.09830 A84 3.14093 0.00001 0.00003 0.00001 0.00004 3.14097 A85 3.14122 -0.00001 0.00006 -0.00013 -0.00007 3.14115 D1 0.00890 0.00000 -0.00011 0.00030 0.00019 0.00909 D2 3.11403 0.00000 0.00008 0.00002 0.00010 3.11413 D3 -0.00567 -0.00000 0.00020 -0.00026 -0.00007 -0.00573 D4 3.13348 0.00000 0.00059 -0.00007 0.00053 3.13401 D5 -2.77159 -0.00000 0.00065 -0.00057 0.00009 -2.77151 D6 -0.69152 -0.00000 0.00072 -0.00059 0.00013 -0.69139 D7 1.43574 -0.00000 0.00063 -0.00055 0.00008 1.43582 D8 3.14142 -0.00000 -0.00019 0.00004 -0.00015 3.14127 D9 -0.00316 0.00000 0.00017 -0.00026 -0.00009 -0.00325 D10 -1.00800 -0.00000 -0.00040 0.00009 -0.00031 -1.00830 D11 1.08445 -0.00000 -0.00032 0.00004 -0.00029 1.08416 D12 3.13231 -0.00000 -0.00035 0.00006 -0.00029 3.13202 D13 2.13729 -0.00000 -0.00084 0.00046 -0.00038 2.13691 D14 -2.05345 -0.00001 -0.00076 0.00041 -0.00036 -2.05381 D15 -0.00559 -0.00000 -0.00079 0.00043 -0.00036 -0.00595 D16 -0.00047 0.00000 -0.00023 0.00035 0.00012 -0.00036 D17 -3.13720 0.00000 -0.00006 0.00009 0.00003 -3.13717 D18 3.13775 0.00000 0.00017 0.00001 0.00018 3.13794 D19 0.00103 0.00000 0.00034 -0.00025 0.00010 0.00113 D20 -0.00952 -0.00000 -0.00001 -0.00025 -0.00026 -0.00978 D21 -3.11208 -0.00000 -0.00021 0.00004 -0.00016 -3.11224 D22 0.00511 -0.00000 0.00017 0.00004 0.00022 0.00532 D23 -3.13461 0.00000 -0.00022 0.00009 -0.00013 -3.13474 D24 0.00588 -0.00000 -0.00006 0.00009 0.00003 0.00591 D25 -3.13908 0.00000 -0.00009 0.00013 0.00004 -3.13905 D26 0.00379 -0.00000 0.00018 -0.00027 -0.00009 0.00371 D27 3.14030 -0.00000 0.00000 -0.00000 0.00000 3.14030 D28 -0.00619 0.00000 -0.00007 0.00011 0.00003 -0.00616 D29 3.13884 -0.00000 -0.00004 0.00007 0.00003 3.13887 D30 -0.91606 -0.00000 0.00026 0.00027 0.00053 -0.91553 D31 1.27038 -0.00000 0.00034 0.00027 0.00061 1.27098 D32 -2.97115 -0.00000 0.00029 0.00023 0.00053 -2.97062 D33 -2.98350 0.00000 0.00025 0.00027 0.00053 -2.98297 D34 -0.79707 0.00000 0.00033 0.00027 0.00061 -0.79646 D35 1.24459 0.00000 0.00029 0.00024 0.00053 1.24512 D36 1.17121 0.00000 0.00020 0.00030 0.00050 1.17171 D37 -2.92555 0.00000 0.00028 0.00030 0.00058 -2.92496 D38 -0.88389 -0.00000 0.00024 0.00027 0.00050 -0.88338 D39 1.14320 0.00001 -0.00016 0.00020 0.00003 1.14323 D40 -0.94350 0.00000 -0.00016 0.00018 0.00002 -0.94348 D41 -3.03862 0.00000 -0.00017 0.00019 0.00002 -3.03860 D42 -3.09192 0.00000 -0.00014 0.00020 0.00005 -3.09186 D43 1.10456 -0.00000 -0.00014 0.00019 0.00005 1.10461 D44 -0.99055 -0.00000 -0.00015 0.00019 0.00004 -0.99051 D45 -0.97898 0.00000 -0.00004 0.00014 0.00009 -0.97889 D46 -3.06569 -0.00000 -0.00004 0.00012 0.00009 -3.06560 D47 1.12238 -0.00000 -0.00004 0.00013 0.00008 1.12247 D48 -3.10145 0.00000 -0.00006 0.00009 0.00003 -3.10141 D49 0.05091 -0.00000 -0.00018 0.00011 -0.00007 0.05084 D50 1.12840 0.00000 -0.00004 0.00007 0.00003 1.12843 D51 -2.00242 0.00000 -0.00016 0.00009 -0.00007 -2.00250 D52 -0.99289 -0.00000 -0.00016 0.00013 -0.00003 -0.99292 D53 2.15947 -0.00000 -0.00027 0.00014 -0.00013 2.15934 D54 1.12832 0.00000 0.00027 0.00001 0.00028 1.12859 D55 -0.98083 0.00000 0.00035 -0.00003 0.00032 -0.98052 D56 -3.06334 0.00000 0.00029 0.00000 0.00030 -3.06304 D57 -1.09093 -0.00000 0.00019 -0.00001 0.00019 -1.09075 D58 3.08310 -0.00000 0.00027 -0.00004 0.00023 3.08333 D59 1.00060 0.00000 0.00022 -0.00001 0.00021 1.00080 D60 -3.12090 0.00000 0.00035 -0.00003 0.00032 -3.12058 D61 1.05314 0.00000 0.00043 -0.00007 0.00036 1.05350 D62 -1.02937 0.00000 0.00038 -0.00004 0.00034 -1.02903 D63 1.92163 -0.00000 0.00056 -0.00021 0.00035 1.92199 D64 -1.26153 -0.00000 0.00077 -0.00052 0.00025 -1.26128 D65 -2.16076 0.00000 0.00059 -0.00017 0.00042 -2.16034 D66 0.93926 -0.00000 0.00079 -0.00048 0.00031 0.93958 D67 -0.11469 0.00000 0.00046 -0.00012 0.00034 -0.11435 D68 2.98534 -0.00000 0.00067 -0.00043 0.00023 2.98557 D69 0.00764 0.00000 -0.00006 0.00002 -0.00004 0.00760 D70 -3.13471 0.00000 -0.00011 0.00005 -0.00006 -3.13477 D71 3.13895 0.00000 0.00006 0.00000 0.00006 3.13902 D72 -0.00339 0.00000 0.00000 0.00003 0.00004 -0.00336 D73 3.13473 -0.00000 0.00007 -0.00003 0.00004 3.13476 D74 0.00241 -0.00000 0.00006 -0.00003 0.00002 0.00244 D75 0.00313 -0.00000 -0.00004 -0.00002 -0.00005 0.00308 D76 -3.12918 -0.00000 -0.00005 -0.00002 -0.00007 -3.12925 D77 -3.14071 -0.00000 -0.00003 0.00000 -0.00003 -3.14074 D78 0.00143 -0.00000 -0.00004 0.00001 -0.00003 0.00140 D79 0.00161 -0.00000 0.00002 -0.00002 -0.00000 0.00161 D80 -3.13943 -0.00000 0.00001 -0.00001 -0.00000 -3.13943 D81 -0.00119 0.00000 0.00004 -0.00000 0.00004 -0.00115 D82 -3.14044 0.00000 -0.00001 0.00001 0.00000 -3.14043 D83 3.13102 0.00000 0.00006 -0.00000 0.00006 3.13108 D84 -0.00822 0.00000 0.00000 0.00001 0.00002 -0.00821 D85 0.00176 0.00000 -0.00025 0.00018 -0.00006 0.00169 D86 -3.13712 -0.00000 -0.00069 -0.00003 -0.00072 -3.13784 D87 3.14132 0.00000 0.00017 0.00014 0.00031 -3.14156 D88 0.00244 -0.00000 -0.00027 -0.00008 -0.00035 0.00209 D89 -3.04735 -0.00000 -0.00621 -0.00017 -0.00637 -3.05372 D90 0.09526 -0.00000 -0.00619 -0.00018 -0.00637 0.08889 D91 0.09637 -0.00000 -0.00665 -0.00012 -0.00676 0.08960 D92 -3.04421 -0.00000 -0.00663 -0.00013 -0.00677 -3.05097 D93 -3.14145 -0.00000 0.00004 -0.00002 0.00002 -3.14143 D94 0.00059 -0.00000 -0.00001 0.00000 -0.00001 0.00058 D95 -0.00041 -0.00000 0.00005 -0.00003 0.00002 -0.00039 D96 -3.14156 -0.00000 -0.00000 -0.00001 -0.00001 -3.14157 D97 3.14126 0.00000 -0.00007 0.00003 -0.00004 3.14123 D98 -0.00078 0.00000 -0.00002 0.00001 -0.00001 -0.00079 D99 -0.00265 0.00000 -0.00002 0.00002 -0.00000 -0.00265 D100 3.13849 0.00000 0.00004 -0.00001 0.00003 3.13852 D101 -3.13688 -0.00000 -0.00032 -0.00001 -0.00034 -3.13722 D102 0.01105 -0.00000 -0.00065 -0.00003 -0.00068 0.01037 D103 0.00371 -0.00000 -0.00034 0.00000 -0.00034 0.00337 D104 -3.13155 -0.00000 -0.00066 -0.00002 -0.00068 -3.13223 D105 3.13770 0.00000 0.00027 0.00001 0.00028 3.13798 D106 -0.00269 -0.00000 0.00018 0.00001 0.00019 -0.00250 D107 -0.00290 0.00000 0.00029 -0.00001 0.00028 -0.00262 D108 3.13989 -0.00000 0.00019 -0.00001 0.00019 3.14008 D109 -0.00204 0.00000 0.00018 0.00000 0.00018 -0.00185 D110 -3.14037 -0.00000 -0.00005 0.00000 -0.00005 -3.14043 D111 3.13333 0.00000 0.00050 0.00002 0.00052 3.13385 D112 -0.00500 0.00000 0.00027 0.00002 0.00029 -0.00472 D113 0.00044 -0.00000 -0.00008 0.00001 -0.00007 0.00037 D114 -3.14012 0.00000 -0.00010 0.00001 -0.00009 -3.14021 D115 3.14082 0.00000 0.00002 0.00001 0.00002 3.14085 D116 0.00027 0.00000 -0.00000 0.00001 0.00000 0.00027 D117 -0.00051 -0.00000 0.00004 -0.00000 0.00004 -0.00047 D118 3.14147 -0.00000 -0.00006 0.00000 -0.00006 3.14141 D119 3.13784 0.00000 0.00027 -0.00000 0.00027 3.13811 D120 -0.00337 0.00000 0.00017 0.00001 0.00017 -0.00319 D121 0.00130 0.00000 -0.00009 -0.00000 -0.00009 0.00120 D122 -3.14068 -0.00000 0.00001 -0.00001 0.00000 -3.14068 D123 -3.14133 -0.00000 -0.00007 -0.00000 -0.00007 -3.14140 D124 -0.00012 -0.00000 0.00003 -0.00001 0.00003 -0.00010 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.023103 0.001800 NO RMS Displacement 0.003596 0.001200 NO Predicted change in Energy=-6.569925D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746986 -1.709073 2.553525 2 9 0 -3.577120 -1.135258 1.755292 3 9 0 -7.063192 -1.201862 -1.384458 4 8 0 -0.921719 0.294325 -1.311711 5 7 0 -2.136443 2.081055 0.703682 6 7 0 1.560617 -1.013707 0.218621 7 7 0 -1.824685 2.806028 -0.405217 8 7 0 -3.448409 3.837309 0.770705 9 7 0 8.711111 0.923015 -1.611715 10 6 0 -1.587910 -0.203547 -0.162797 11 6 0 -0.888451 -1.555860 0.231027 12 6 0 -1.445953 0.827589 0.990910 13 6 0 -3.075117 -0.471189 -0.479139 14 6 0 -0.809557 -2.523940 -0.962891 15 6 0 0.481940 -1.371862 0.843417 16 6 0 -3.991516 -0.921646 0.472065 17 6 0 -3.579117 -0.280450 -1.770363 18 6 0 2.666374 -0.968898 1.048065 19 6 0 -5.326840 -1.174376 0.204697 20 6 0 -4.912821 -0.519557 -2.093481 21 6 0 -3.106168 2.715078 1.388121 22 6 0 2.410926 -1.314139 2.351927 23 6 0 -5.760314 -0.962816 -1.093320 24 6 0 3.970997 -0.569823 0.489875 25 6 0 -2.640813 3.845117 -0.320983 26 6 0 5.144620 -0.607864 1.262199 27 6 0 4.060652 -0.137643 -0.843485 28 6 0 6.364338 -0.225251 0.727506 29 6 0 5.276543 0.246936 -1.389592 30 6 0 6.439640 0.206681 -0.606619 31 6 0 7.694477 0.602314 -1.162344 32 1 0 -1.516625 -2.011439 0.998396 33 1 0 -0.387821 1.048767 1.132756 34 1 0 -1.853788 0.440589 1.921983 35 1 0 -0.172742 -2.118045 -1.747688 36 1 0 -1.802564 -2.709868 -1.375859 37 1 0 -0.392569 -3.478470 -0.635215 38 1 0 -1.092170 1.251886 -1.372677 39 1 0 -2.899260 0.056890 -2.540507 40 1 0 -5.995710 -1.521059 0.980946 41 1 0 -5.285598 -0.367694 -3.098079 42 1 0 -3.519765 2.335680 2.309594 43 1 0 3.088015 -1.357318 3.189817 44 1 0 -2.647698 4.626090 -1.065859 45 1 0 5.112806 -0.944088 2.290832 46 1 0 3.163959 -0.105820 -1.447269 47 1 0 7.259929 -0.261144 1.334934 48 1 0 5.330128 0.579175 -2.418846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434449 0.000000 3 F 8.761498 4.692032 0.000000 4 O 4.662428 4.301322 6.321515 0.000000 5 N 5.108928 3.677785 6.277796 2.954618 0.000000 6 N 2.568522 5.363998 8.773559 3.196069 4.845729 7 N 5.979447 4.824165 6.668137 2.818817 1.361042 8 N 7.179285 5.070740 6.565412 4.824247 2.193212 9 N 9.365062 12.906349 15.918397 9.657984 11.152199 10 C 3.885453 2.916180 5.698053 1.418341 2.504213 11 C 2.844666 3.119171 6.392381 2.409219 3.874021 12 C 3.699378 2.996484 6.427629 2.421003 1.459607 13 C 5.033674 2.384465 4.154303 2.432347 2.965489 14 C 3.930906 4.120239 6.405745 2.841984 5.073862 15 C 1.763074 4.166949 7.869012 3.064477 4.335676 16 C 5.235066 1.365293 3.600055 3.752878 3.537111 17 C 6.281094 3.627801 3.624459 2.757261 3.711996 18 C 2.549180 6.285623 10.031744 4.476459 5.699812 19 C 6.534084 2.338246 2.353952 4.884840 4.585352 20 C 7.419099 4.120222 2.364814 4.147585 4.721820 21 C 5.981477 3.896370 6.219940 4.233315 1.345663 22 C 1.722008 6.020355 10.184895 5.207295 5.909536 23 C 7.496754 3.593140 1.356244 5.004008 5.062292 24 C 3.993844 7.674313 11.210081 5.284992 6.661358 25 C 7.112595 5.476470 6.794145 4.067548 2.101486 26 C 4.713743 8.751573 12.505530 6.651273 7.781780 27 C 4.998945 8.129233 11.187721 5.022933 6.761680 28 C 6.090215 10.035788 13.627645 7.583864 8.808115 29 C 6.315935 9.496742 12.424496 6.198933 7.918216 30 C 6.786968 10.378580 13.598364 7.395570 8.875774 31 C 8.210836 11.772029 14.869202 8.622993 10.115123 32 H 2.762931 2.363519 6.090797 3.317688 4.149643 33 H 3.303340 3.915245 7.480793 2.613360 2.075427 34 H 3.432770 2.341144 6.384990 3.368520 2.062833 35 H 4.417419 4.982622 6.960576 2.563313 5.243832 36 H 4.789766 3.928429 5.472510 3.131322 5.233442 37 H 3.820656 4.620231 7.088126 3.869320 5.978467 38 H 5.250222 4.653775 6.455549 0.974522 2.467649 39 H 6.508679 4.509390 4.501026 2.340296 3.899218 40 H 6.926204 2.568663 2.614678 5.856388 5.286401 41 H 8.374484 5.202235 2.606180 4.761598 5.510620 42 H 5.884275 3.515387 6.222226 4.902124 2.134799 43 H 2.451330 6.821379 11.135312 6.250572 6.730396 44 H 8.047242 6.481963 7.318683 4.669436 3.141633 45 H 4.440112 8.708511 12.721207 7.136349 8.013871 46 H 4.941511 7.533809 10.285906 4.107463 6.123991 47 H 6.782323 10.880369 14.609307 8.616998 9.704441 48 H 7.139030 9.985078 12.563297 6.355508 8.231373 6 7 8 9 10 6 N 0.000000 7 N 5.141966 0.000000 8 N 6.994820 2.254510 0.000000 9 N 7.630896 10.770532 12.728824 0.000000 10 C 3.273386 3.028593 4.545482 10.461277 0.000000 11 C 2.508390 4.506375 5.994240 10.084250 1.572606 12 C 3.609192 2.450884 3.621703 10.485643 1.553844 13 C 4.719239 3.508447 4.501624 11.922319 1.543855 14 C 3.048688 5.454360 7.101718 10.146210 2.574919 15 C 1.296993 4.932988 6.525978 8.888947 2.581028 16 C 5.558677 4.400038 4.799146 13.003908 2.587670 17 C 5.559729 3.803683 4.840460 12.350028 2.560291 18 C 1.382998 6.044146 7.782488 6.869688 4.488973 19 C 6.889345 5.336732 5.381994 14.309523 3.880356 20 C 6.891691 4.842142 5.415750 13.708560 3.857777 21 C 6.086908 2.206022 1.325796 12.323091 3.637145 22 C 2.316091 6.520584 7.960495 7.772235 4.852621 23 C 7.437728 5.492435 5.644527 14.602986 4.341810 24 C 2.465876 6.766645 8.634192 5.395732 5.609063 25 C 6.446035 1.323959 1.357960 11.792830 4.186324 26 C 3.754842 7.937641 9.687171 4.829371 6.893550 27 C 2.854073 6.595033 8.648228 4.831350 5.689809 28 C 4.894524 8.805215 10.620559 3.506824 8.001959 29 C 4.240717 7.612187 9.678970 3.507517 6.987752 30 C 5.096591 8.665808 10.623182 2.585136 8.050268 31 C 6.491750 9.800206 11.762899 1.156861 9.370763 32 H 3.327603 5.027228 6.163723 10.955833 2.149866 33 H 2.980915 2.741879 4.156229 9.504657 2.164939 34 H 4.083452 3.318435 3.925044 11.150643 2.198161 35 H 2.844375 5.364480 7.248348 9.390920 2.860049 36 H 4.090271 5.600692 7.083931 11.126132 2.792712 37 H 3.258685 6.449711 8.052043 10.158917 3.518116 38 H 3.834374 1.971779 4.102482 9.811708 1.956490 39 H 5.352520 3.643067 5.055419 11.679621 2.727815 40 H 7.611611 6.167867 5.936754 15.132282 4.740537 41 H 7.634690 5.413126 6.002066 14.134463 4.723952 42 H 6.434349 3.234922 2.151316 12.921556 4.036391 43 H 3.358425 7.375116 8.692589 7.737818 5.868175 44 H 7.153119 2.103907 2.153203 11.959651 5.026337 45 H 4.113022 8.334316 9.923051 5.627054 7.174140 46 H 2.483979 5.869523 8.011934 5.644151 4.923380 47 H 5.856165 9.745044 11.479729 3.491546 8.973894 48 H 4.868544 7.759183 9.891986 3.492954 7.318583 11 12 13 14 15 11 C 0.000000 12 C 2.563018 0.000000 13 C 2.542116 2.549910 0.000000 14 C 1.539105 3.931296 3.095249 0.000000 15 C 1.512233 2.928500 3.900387 2.501599 0.000000 16 C 3.176372 3.131918 1.395524 3.840743 4.511364 17 C 3.587745 3.660979 1.399163 3.654548 4.951284 18 C 3.694436 4.487969 5.961944 4.306297 2.230697 19 C 4.454831 4.437035 2.456087 4.856999 5.847127 20 C 4.761598 4.831919 2.446548 4.704526 6.201229 21 C 4.949550 2.544937 3.693226 6.184577 5.465738 22 C 3.929699 4.616804 6.230743 4.777358 2.449473 23 C 5.083369 5.115004 2.798070 5.192698 6.548588 24 C 4.965230 5.616685 7.113117 5.364960 3.597468 25 C 5.704914 3.500604 4.340983 6.658111 6.190661 26 C 6.193541 6.750539 8.403273 6.638870 4.743380 27 C 5.259233 5.883823 7.152845 5.424721 4.144407 28 C 7.390532 7.885335 9.519442 7.720504 5.994227 29 C 6.624473 7.155132 8.431776 6.700779 5.531280 30 C 7.583477 8.069709 9.539725 7.754616 6.331556 31 C 8.959121 9.393334 10.844507 9.062661 7.742166 32 H 1.091334 2.839917 2.642796 2.146917 2.104125 33 H 2.801398 1.090268 3.482819 4.163393 2.588368 34 H 2.788730 1.087656 2.844006 4.266305 3.147047 35 H 2.177982 4.218737 3.570032 1.089123 2.774748 36 H 2.179317 4.271108 2.726753 1.091410 3.454621 37 H 2.166265 4.721869 4.032885 1.091961 2.718256 38 H 3.239878 2.427289 2.774793 3.808498 3.777956 39 H 3.784934 3.895765 2.135189 3.676468 4.992474 40 H 5.162139 5.120208 3.429860 5.628540 6.480827 41 H 5.641772 5.735102 3.428671 5.407714 7.057495 42 H 5.136958 2.883394 3.981614 6.455253 5.648821 43 H 4.960458 5.492348 7.227078 5.813524 3.506769 44 H 6.556933 4.483648 5.148707 7.383244 7.029608 45 H 6.374335 6.917077 8.656699 6.939526 4.870618 46 H 4.619666 5.297854 6.324305 4.676617 3.747443 47 H 8.324122 8.780438 10.495149 8.690043 6.885959 48 H 7.088789 7.589692 8.689872 7.031704 6.160669 16 17 18 19 20 16 C 0.000000 17 C 2.368478 0.000000 18 C 6.682926 6.886483 0.000000 19 C 1.385081 2.784691 8.040209 0.000000 20 C 2.755449 1.392962 8.216776 2.425246 0.000000 21 C 3.853409 4.378686 6.856351 4.632465 5.084133 22 C 6.684250 7.344549 1.372771 8.031386 8.604085 23 C 2.362365 2.383617 8.694517 1.384740 1.383851 24 C 7.970302 7.886484 1.474069 9.321834 9.251945 25 C 5.017505 4.472295 7.294880 5.717201 5.230119 26 C 9.175606 9.241602 2.513544 10.539958 10.602853 27 C 8.196507 7.697114 2.492581 9.502552 9.068162 28 C 10.382385 10.252546 3.785592 11.741287 11.628366 29 C 9.525139 8.879518 3.772719 10.816359 10.242369 30 C 10.547307 10.097875 4.284566 11.874999 11.472426 31 C 11.897738 11.324437 5.712831 13.212877 12.691319 32 H 2.754951 3.862152 4.311246 3.981001 4.829033 33 H 4.160007 4.514342 3.661455 5.495231 5.774415 34 H 2.920245 4.138850 4.814794 4.197532 5.138436 35 H 4.576210 3.870486 4.146969 5.591694 5.014288 36 H 3.376991 3.035432 5.373806 4.156491 3.871194 37 H 4.551466 4.655103 4.299827 5.510112 5.595926 38 H 4.066143 2.948069 4.991846 5.129063 4.272580 39 H 3.350544 1.081261 6.701222 3.865916 2.141624 40 H 2.152917 3.866359 8.679924 1.081729 3.409949 41 H 3.837634 2.163912 8.988092 3.400113 1.082239 42 H 3.769514 4.847030 7.126009 4.473992 5.429553 43 H 7.595772 8.379360 2.217150 8.930521 9.624368 44 H 5.911720 5.043610 8.000745 6.514409 5.715285 45 H 9.284239 9.616820 2.744105 10.648530 10.950599 46 H 7.453202 6.753070 2.686854 8.715760 8.113146 47 H 11.303797 11.275113 4.656604 12.670367 12.648979 48 H 9.874354 8.974081 4.638059 11.114355 10.306847 21 22 23 24 25 21 C 0.000000 22 C 6.899408 0.000000 23 C 5.170004 8.874813 0.000000 24 C 7.853896 2.540682 9.867085 0.000000 25 C 2.101090 7.699509 5.783079 7.991572 0.000000 26 C 8.895690 3.026452 11.162080 1.405461 9.107605 27 C 8.030030 3.783701 9.858736 1.404517 7.813131 28 C 9.938432 4.410656 12.282776 2.429666 9.937805 29 C 9.169365 4.964643 11.106912 2.429803 8.762041 30 C 10.069434 5.224598 12.265540 2.810597 9.786442 31 C 11.297016 6.628635 13.545692 4.238872 10.864708 32 H 5.001849 4.212355 4.846006 5.696565 6.107684 33 H 3.198626 3.860400 6.153499 4.693871 3.874132 34 H 2.650805 4.631598 5.130550 6.082761 4.152243 35 H 6.465088 4.912072 5.743144 4.957243 6.609551 36 H 6.226476 5.796374 4.335413 6.433876 6.692029 37 H 7.058155 4.633242 5.945676 5.363466 7.667351 38 H 3.717408 5.720912 5.174409 5.694154 3.198312 39 H 4.747935 7.349402 3.364488 7.535013 4.398152 40 H 5.143938 8.520207 2.160931 10.024034 6.461129 41 H 5.863393 9.478122 2.144431 9.929694 5.696922 42 H 1.078943 6.963911 5.242132 8.238012 3.157672 43 H 7.628789 1.078135 9.838385 2.947794 8.497678 44 H 3.143912 8.518054 6.397265 8.557157 1.079262 45 H 9.041897 2.727787 11.387605 2.165005 9.480331 46 H 7.437163 4.057213 8.972310 2.149218 7.111526 47 H 10.785022 5.065166 13.263314 3.409763 10.845651 48 H 9.498746 5.904799 11.275312 3.409999 8.865851 26 27 28 29 30 26 C 0.000000 27 C 2.414539 0.000000 28 C 1.385641 2.789742 0.000000 29 C 2.789279 1.387273 2.426595 0.000000 30 C 2.415169 2.415419 1.404324 1.402662 0.000000 31 C 3.720848 3.722082 2.454724 2.454452 1.428275 32 H 6.812621 6.165197 8.085384 7.546515 8.414172 33 H 5.776598 5.010191 6.883241 6.252216 7.095687 34 H 7.107199 6.554598 8.331129 7.864201 8.673493 35 H 6.293998 4.760378 7.241731 5.951141 7.101408 36 H 7.722767 6.424723 8.791800 7.671808 8.776783 37 H 6.519280 5.570967 7.622088 6.825435 7.762747 38 H 7.021310 5.363059 7.886204 6.447536 7.642478 39 H 8.922246 7.166457 9.827195 8.258601 9.538208 40 H 11.181233 10.313719 12.430371 11.653710 12.654777 41 H 11.307481 9.617094 12.262805 10.717067 12.000770 42 H 9.210486 8.574494 10.332321 9.768411 10.593710 43 H 2.916679 4.324483 4.251922 5.322995 5.300228 44 H 9.671315 8.230708 10.390787 9.059547 10.115423 45 H 1.082656 3.403134 2.127685 3.871804 3.388212 46 H 3.393565 1.081492 3.871219 2.142610 3.396239 47 H 2.144770 3.872485 1.082747 3.408079 2.159019 48 H 3.872153 2.146430 3.408258 1.082875 2.157298 31 32 33 34 35 31 C 0.000000 32 H 9.815544 0.000000 33 H 8.413700 3.264523 0.000000 34 H 10.035367 2.641805 1.772517 0.000000 35 H 8.344826 3.059144 4.286248 4.779018 0.000000 36 H 10.060314 2.491315 4.735186 4.561115 1.773367 37 H 9.073641 2.466651 4.860208 4.902392 1.771066 38 H 8.813135 4.056037 2.610471 3.477506 3.513178 39 H 10.696919 4.325910 4.558948 4.599354 3.576703 40 H 14.018688 4.505882 6.170532 4.678582 6.458234 41 H 13.159419 5.804150 6.625295 6.134465 5.570330 42 H 11.866681 4.962786 3.584712 2.552859 6.892007 43 H 6.633322 5.141295 4.701296 5.409370 5.965752 44 H 11.097777 7.042532 4.768457 5.203452 7.216208 45 H 4.580481 6.838054 5.964018 7.112440 6.754616 46 H 4.594370 5.614314 4.539245 6.068624 3.908052 47 H 2.677832 8.955708 7.761755 9.159525 8.258041 48 H 2.677588 8.078791 6.747544 8.394680 6.164985 36 37 38 39 40 36 H 0.000000 37 H 1.768443 0.000000 38 H 4.024943 4.838343 0.000000 39 H 3.195951 4.734175 2.461182 0.000000 40 H 4.954823 6.151311 6.105200 4.947581 0.000000 41 H 4.536887 6.299553 4.815068 2.487119 4.298017 42 H 6.479884 7.228803 4.541689 5.394570 4.771796 43 H 6.825874 5.589689 6.715523 8.407382 9.349865 44 H 7.390983 8.423477 3.728143 4.807854 7.292875 45 H 8.024022 6.730081 7.532949 9.409410 11.200349 46 H 5.608254 4.968207 4.468060 6.163138 9.581161 47 H 9.771051 8.531905 8.909432 10.877928 13.320085 48 H 7.923441 7.238445 6.541630 8.246843 12.010170 41 42 43 44 45 41 H 0.000000 42 H 6.298358 0.000000 43 H 10.518288 7.620747 0.000000 44 H 6.002192 4.171350 9.317207 0.000000 45 H 11.726013 9.234636 2.253599 10.125200 0.000000 46 H 8.613289 8.046558 4.803601 7.504119 4.298150 47 H 13.306134 11.130825 4.695430 11.305305 2.447508 48 H 10.679492 10.186465 6.343042 9.047309 4.954657 46 47 48 46 H 0.000000 47 H 4.953963 0.000000 48 H 2.470925 4.303618 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): 0.2702817 0.0616567 0.0586825 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 3073.4970519431 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= -0.000013 -0.000190 0.000123 Rot= 1.000000 -0.000127 -0.000014 0.000017 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= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1354 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1639 720. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82258393 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000014103 0.000008009 -0.000006715 2 9 -0.000001362 0.000001072 -0.000011253 3 9 0.000013993 0.000000463 0.000005267 4 8 0.000019636 0.000005176 -0.000003586 5 7 0.000030949 -0.000022822 0.000011863 6 7 0.000006949 0.000012671 -0.000008585 7 7 0.000018301 -0.000019534 -0.000022649 8 7 0.000008161 -0.000003360 0.000006829 9 7 -0.000001127 0.000001526 -0.000001524 10 6 -0.000012624 0.000016664 0.000010805 11 6 0.000000135 -0.000017999 -0.000006778 12 6 -0.000004131 0.000017687 0.000006361 13 6 -0.000006261 0.000000378 -0.000027649 14 6 0.000003308 -0.000003421 -0.000017484 15 6 0.000006893 -0.000019742 0.000030624 16 6 -0.000024316 -0.000011458 0.000026537 17 6 -0.000000821 -0.000003351 0.000001529 18 6 -0.000031985 -0.000008618 -0.000009668 19 6 0.000035387 -0.000001787 0.000027111 20 6 -0.000003188 -0.000001141 0.000008947 21 6 -0.000034624 0.000019977 -0.000020187 22 6 0.000019553 -0.000002817 0.000004161 23 6 -0.000017279 0.000008697 -0.000034460 24 6 0.000017261 0.000006263 0.000004799 25 6 -0.000025829 0.000001116 0.000044478 26 6 0.000006791 -0.000002056 0.000005399 27 6 0.000001322 0.000009604 -0.000029684 28 6 0.000000189 -0.000005753 0.000016112 29 6 -0.000004058 -0.000002029 0.000005028 30 6 -0.000005709 0.000004232 -0.000014196 31 6 -0.000004380 -0.000001154 0.000005566 32 1 0.000001084 0.000007862 -0.000003665 33 1 0.000000950 -0.000008422 -0.000008632 34 1 0.000003224 0.000005030 0.000001023 35 1 -0.000000887 0.000002974 0.000001226 36 1 0.000003511 0.000002114 0.000002168 37 1 -0.000004081 0.000004852 0.000003241 38 1 -0.000002794 -0.000003876 0.000002455 39 1 0.000003635 0.000002193 0.000005542 40 1 -0.000005884 -0.000001150 -0.000003178 41 1 -0.000005516 0.000000448 -0.000000668 42 1 0.000002300 0.000005106 0.000000330 43 1 0.000002080 -0.000003563 -0.000005130 44 1 0.000002662 -0.000003776 0.000003578 45 1 0.000000176 0.000001507 -0.000004399 46 1 0.000002020 -0.000000926 0.000004534 47 1 0.000002225 0.000000028 -0.000001555 48 1 -0.000001735 0.000003106 -0.000003869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044478 RMS 0.000012425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028845 RMS 0.000006629 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 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 17 DE= -9.72D-08 DEPred=-6.57D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.35D-02 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00019 0.00252 0.00284 0.00420 0.00645 Eigenvalues --- 0.00745 0.00891 0.01275 0.01485 0.01534 Eigenvalues --- 0.01632 0.01761 0.01793 0.02031 0.02050 Eigenvalues --- 0.02110 0.02115 0.02129 0.02145 0.02152 Eigenvalues --- 0.02155 0.02163 0.02169 0.02186 0.02193 Eigenvalues --- 0.02229 0.02241 0.02281 0.02285 0.02303 Eigenvalues --- 0.02364 0.02470 0.02484 0.02907 0.03720 Eigenvalues --- 0.03992 0.04744 0.04878 0.05055 0.05420 Eigenvalues --- 0.05501 0.05611 0.05657 0.05966 0.06320 Eigenvalues --- 0.07115 0.07903 0.08794 0.09477 0.13092 Eigenvalues --- 0.15071 0.15707 0.15971 0.15983 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16020 0.16104 0.16123 0.16349 0.17131 Eigenvalues --- 0.17599 0.19008 0.19418 0.20677 0.22027 Eigenvalues --- 0.22472 0.22812 0.23373 0.23650 0.23988 Eigenvalues --- 0.24166 0.24632 0.24747 0.24919 0.25004 Eigenvalues --- 0.25057 0.25280 0.25758 0.25839 0.26001 Eigenvalues --- 0.26886 0.27164 0.27424 0.28703 0.30155 Eigenvalues --- 0.31171 0.31784 0.32151 0.34001 0.34583 Eigenvalues --- 0.34722 0.34792 0.34868 0.35004 0.35270 Eigenvalues --- 0.35464 0.35632 0.35660 0.35707 0.35780 Eigenvalues --- 0.35793 0.35856 0.35965 0.36139 0.36302 Eigenvalues --- 0.36684 0.39049 0.40585 0.41286 0.41533 Eigenvalues --- 0.42284 0.42747 0.44035 0.45063 0.45286 Eigenvalues --- 0.45745 0.46457 0.47017 0.47310 0.47493 Eigenvalues --- 0.47632 0.48393 0.48679 0.49947 0.50887 Eigenvalues --- 0.51287 0.53081 0.54185 0.54610 0.61692 Eigenvalues --- 0.65208 0.73353 1.31344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.22747070D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69722 1.65765 -1.35487 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00137913 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000151 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 3.33173 -0.00001 -0.00006 0.00001 -0.00004 3.33168 R2 3.25412 0.00001 -0.00002 0.00004 0.00002 3.25414 R3 2.58003 -0.00001 -0.00000 -0.00001 -0.00001 2.58002 R4 2.56293 -0.00001 0.00009 -0.00007 0.00002 2.56295 R5 2.68028 0.00001 0.00003 -0.00001 0.00002 2.68029 R6 1.84158 -0.00000 0.00001 -0.00001 0.00000 1.84158 R7 2.57200 -0.00000 0.00003 -0.00001 0.00002 2.57202 R8 2.75826 -0.00002 0.00002 -0.00004 -0.00002 2.75823 R9 2.54293 0.00003 -0.00005 0.00005 0.00000 2.54293 R10 2.45096 0.00001 -0.00001 0.00000 -0.00001 2.45095 R11 2.61349 -0.00001 0.00000 -0.00002 -0.00001 2.61347 R12 2.50192 0.00002 -0.00001 0.00002 0.00001 2.50193 R13 2.50539 -0.00002 0.00003 -0.00004 -0.00001 2.50538 R14 2.56617 -0.00002 -0.00000 -0.00002 -0.00002 2.56615 R15 2.18615 -0.00000 -0.00001 0.00000 -0.00001 2.18614 R16 2.97180 0.00001 -0.00006 0.00006 0.00001 2.97180 R17 2.93634 0.00000 -0.00001 0.00001 -0.00000 2.93634 R18 2.91746 0.00001 0.00002 0.00002 0.00004 2.91750 R19 2.90849 0.00000 0.00001 0.00000 0.00001 2.90850 R20 2.85771 0.00000 -0.00000 0.00001 0.00001 2.85772 R21 2.06232 -0.00001 0.00002 -0.00001 0.00000 2.06232 R22 2.06031 -0.00000 -0.00000 -0.00000 -0.00000 2.06031 R23 2.05537 -0.00000 0.00001 -0.00001 -0.00000 2.05537 R24 2.63716 0.00002 0.00001 0.00002 0.00003 2.63719 R25 2.64404 -0.00001 -0.00001 -0.00000 -0.00002 2.64402 R26 2.05814 -0.00000 -0.00000 -0.00000 -0.00001 2.05814 R27 2.06247 -0.00000 0.00002 -0.00001 0.00000 2.06247 R28 2.06351 -0.00000 0.00000 -0.00001 -0.00000 2.06350 R29 2.61742 -0.00002 0.00003 -0.00004 -0.00001 2.61742 R30 2.63232 0.00000 0.00002 -0.00001 0.00001 2.63233 R31 2.04329 -0.00000 0.00000 -0.00000 0.00000 2.04329 R32 2.59416 0.00000 0.00002 -0.00001 0.00001 2.59417 R33 2.78559 0.00001 -0.00001 0.00003 0.00002 2.78561 R34 2.61678 0.00002 -0.00004 0.00005 0.00001 2.61679 R35 2.04417 0.00000 -0.00001 0.00001 -0.00000 2.04417 R36 2.61510 -0.00001 -0.00002 -0.00000 -0.00002 2.61508 R37 2.04514 0.00000 -0.00001 0.00001 -0.00000 2.04514 R38 2.03891 -0.00000 0.00001 -0.00001 0.00000 2.03891 R39 2.03738 -0.00000 -0.00000 -0.00000 -0.00001 2.03737 R40 2.65594 0.00000 0.00000 0.00000 0.00001 2.65594 R41 2.65415 0.00002 -0.00002 0.00003 0.00001 2.65416 R42 2.03951 -0.00000 0.00001 -0.00001 0.00000 2.03951 R43 2.61848 -0.00001 -0.00001 -0.00001 -0.00002 2.61846 R44 2.04592 -0.00000 0.00002 -0.00001 0.00001 2.04593 R45 2.62157 -0.00001 0.00002 -0.00002 -0.00000 2.62156 R46 2.04372 -0.00000 0.00000 -0.00001 -0.00001 2.04372 R47 2.65379 0.00001 -0.00001 0.00002 0.00001 2.65380 R48 2.04609 0.00000 0.00001 -0.00000 0.00001 2.04610 R49 2.65065 0.00000 -0.00002 0.00000 -0.00001 2.65063 R50 2.04634 0.00000 0.00000 0.00001 0.00001 2.04635 R51 2.69905 -0.00001 0.00002 -0.00002 0.00000 2.69905 A1 1.55864 -0.00001 0.00001 -0.00001 -0.00000 1.55864 A2 1.88961 -0.00001 0.00005 -0.00004 0.00001 1.88962 A3 2.10529 -0.00001 -0.00004 0.00000 -0.00003 2.10525 A4 1.90551 -0.00000 0.00002 -0.00001 0.00001 1.90551 A5 2.27239 0.00001 0.00002 0.00000 0.00003 2.27242 A6 1.96599 -0.00000 0.00002 -0.00000 0.00002 1.96601 A7 1.79776 -0.00002 0.00001 -0.00003 -0.00002 1.79774 A8 1.79849 -0.00001 0.00003 -0.00001 0.00001 1.79850 A9 1.87109 -0.00000 -0.00001 -0.00001 -0.00002 1.87107 A10 1.90243 -0.00000 -0.00001 -0.00003 -0.00004 1.90239 A11 1.92552 0.00001 -0.00004 0.00004 -0.00000 1.92552 A12 1.92205 0.00000 0.00004 -0.00001 0.00003 1.92208 A13 1.90784 -0.00000 0.00004 -0.00003 0.00001 1.90784 A14 1.93391 0.00000 -0.00002 0.00005 0.00003 1.93394 A15 1.94918 0.00000 -0.00003 0.00002 -0.00001 1.94917 A16 1.98214 -0.00000 0.00002 -0.00002 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D96 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D97 3.14123 0.00000 -0.00004 0.00003 -0.00001 3.14122 D98 -0.00079 0.00000 -0.00001 0.00001 -0.00000 -0.00079 D99 -0.00265 0.00000 -0.00001 0.00002 0.00001 -0.00264 D100 3.13852 -0.00000 0.00002 -0.00001 0.00001 3.13853 D101 -3.13722 -0.00000 -0.00012 -0.00001 -0.00014 -3.13736 D102 0.01037 -0.00000 -0.00025 -0.00003 -0.00027 0.01009 D103 0.00337 0.00000 -0.00013 0.00000 -0.00013 0.00324 D104 -3.13223 -0.00000 -0.00026 -0.00001 -0.00027 -3.13250 D105 3.13798 0.00000 0.00011 0.00001 0.00012 3.13810 D106 -0.00250 0.00000 0.00007 0.00000 0.00007 -0.00243 D107 -0.00262 -0.00000 0.00012 -0.00001 0.00011 -0.00251 D108 3.14008 -0.00000 0.00008 -0.00001 0.00006 3.14014 D109 -0.00185 0.00000 0.00007 -0.00000 0.00007 -0.00178 D110 -3.14043 -0.00000 -0.00002 0.00000 -0.00002 -3.14045 D111 3.13385 0.00000 0.00019 0.00001 0.00021 3.13406 D112 -0.00472 0.00000 0.00010 0.00002 0.00012 -0.00460 D113 0.00037 -0.00000 -0.00003 0.00000 -0.00003 0.00034 D114 -3.14021 0.00000 -0.00004 0.00000 -0.00004 -3.14024 D115 3.14085 0.00000 0.00001 0.00001 0.00002 3.14087 D116 0.00027 0.00000 -0.00000 0.00001 0.00001 0.00028 D117 -0.00047 -0.00000 0.00002 -0.00000 0.00001 -0.00046 D118 3.14141 0.00000 -0.00003 0.00000 -0.00002 3.14139 D119 3.13811 0.00000 0.00011 -0.00000 0.00010 3.13821 D120 -0.00319 0.00000 0.00007 0.00000 0.00007 -0.00312 D121 0.00120 0.00000 -0.00003 -0.00000 -0.00004 0.00117 D122 -3.14068 -0.00000 0.00001 -0.00001 0.00000 -3.14068 D123 -3.14140 0.00000 -0.00003 -0.00000 -0.00003 -3.14143 D124 -0.00010 -0.00000 0.00002 -0.00001 0.00001 -0.00009 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009090 0.001800 NO RMS Displacement 0.001379 0.001200 NO Predicted change in Energy=-3.278122D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747044 -1.709836 2.553258 2 9 0 -3.577261 -1.135554 1.755114 3 9 0 -7.063139 -1.201306 -1.384860 4 8 0 -0.921585 0.294581 -1.311429 5 7 0 -2.136361 2.080898 0.704251 6 7 0 1.560561 -1.013731 0.218556 7 7 0 -1.824465 2.806109 -0.404468 8 7 0 -3.448408 3.837073 0.771431 9 7 0 8.710963 0.923008 -1.612025 10 6 0 -1.587872 -0.203526 -0.162660 11 6 0 -0.888481 -1.555962 0.230874 12 6 0 -1.445899 0.827379 0.991248 13 6 0 -3.075088 -0.471035 -0.479162 14 6 0 -0.809661 -2.523789 -0.963265 15 6 0 0.481938 -1.372166 0.843274 16 6 0 -3.991565 -0.921654 0.471912 17 6 0 -3.578998 -0.279978 -1.770364 18 6 0 2.666351 -0.969101 1.047953 19 6 0 -5.326882 -1.174258 0.204405 20 6 0 -4.912701 -0.518954 -2.093614 21 6 0 -3.106278 2.714695 1.388627 22 6 0 2.410987 -1.314846 2.351704 23 6 0 -5.760254 -0.962387 -1.093599 24 6 0 3.970944 -0.569852 0.489782 25 6 0 -2.640627 3.845169 -0.320103 26 6 0 5.144146 -0.605263 1.262876 27 6 0 4.060988 -0.140175 -0.844367 28 6 0 6.363831 -0.222667 0.728123 29 6 0 5.276863 0.244384 -1.390522 30 6 0 6.439544 0.206677 -0.606820 31 6 0 7.694360 0.602309 -1.162597 32 1 0 -1.516648 -2.011676 0.998170 33 1 0 -0.387759 1.048509 1.133102 34 1 0 -1.853727 0.440213 1.922254 35 1 0 -0.172715 -2.117802 -1.747901 36 1 0 -1.802669 -2.709440 -1.376355 37 1 0 -0.392871 -3.478467 -0.635773 38 1 0 -1.091903 1.252182 -1.372141 39 1 0 -2.899049 0.057519 -2.540360 40 1 0 -5.995828 -1.521074 0.980529 41 1 0 -5.285430 -0.366849 -3.098193 42 1 0 -3.520040 2.335097 2.309945 43 1 0 3.088161 -1.358495 3.189496 44 1 0 -2.647409 4.626319 -1.064795 45 1 0 5.112041 -0.939278 2.292224 46 1 0 3.164613 -0.110334 -1.448715 47 1 0 7.259093 -0.256498 1.336160 48 1 0 5.330746 0.574645 -2.420402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434687 0.000000 3 F 8.761640 4.692026 0.000000 4 O 4.662383 4.301347 6.321531 0.000000 5 N 5.109063 3.677781 6.277769 2.954585 0.000000 6 N 2.568503 5.364053 8.773501 3.195870 4.845603 7 N 5.979512 4.824189 6.668152 2.818783 1.361054 8 N 7.179479 5.070627 6.565145 4.824146 2.193201 9 N 9.365120 12.906423 15.918122 9.657705 11.152143 10 C 3.885487 2.916196 5.698060 1.418351 2.504190 11 C 2.844660 3.119229 6.392400 2.409212 3.874022 12 C 3.699505 2.996548 6.427662 2.420971 1.459594 13 C 5.033775 2.384481 4.154291 2.432367 2.965474 14 C 3.930875 4.120241 6.405677 2.841999 5.073843 15 C 1.763051 4.167077 7.869051 3.064420 4.335721 16 C 5.235231 1.365287 3.600052 3.752906 3.537101 17 C 6.281149 3.627811 3.624458 2.757278 3.711961 18 C 2.549191 6.285735 10.031723 4.476255 5.699708 19 C 6.534258 2.338241 2.353951 4.884862 4.585336 20 C 7.419187 4.120231 2.364809 4.147608 4.721794 21 C 5.981717 3.896223 6.219650 4.233219 1.345663 22 C 1.722018 6.020562 10.184982 5.207190 5.909615 23 C 7.496877 3.593134 1.356254 5.004011 5.062257 24 C 3.993874 7.674404 11.209996 5.284737 6.661205 25 C 7.112707 5.476441 6.794058 4.067494 2.101484 26 C 4.713775 8.751368 12.505342 6.650554 7.780316 27 C 4.998992 8.129633 11.187687 5.023266 6.763026 28 C 6.090246 10.035606 13.627398 7.583180 8.806830 29 C 6.315983 9.497092 12.424399 6.199156 7.919390 30 C 6.787023 10.378666 13.598170 7.395298 8.875684 31 C 8.210895 11.772113 14.868968 8.622723 10.115059 32 H 2.762917 2.363615 6.090902 3.317705 4.149650 33 H 3.303496 3.915348 7.480809 2.613256 2.075416 34 H 3.432912 2.341270 6.385105 3.368501 2.062829 35 H 4.417281 4.982656 6.960582 2.563378 5.243857 36 H 4.789792 3.928409 5.472393 3.131241 5.233318 37 H 3.820652 4.620165 7.087953 3.869360 5.978459 38 H 5.250146 4.653817 6.455650 0.974522 2.467603 39 H 6.508647 4.509378 4.501051 2.340264 3.899135 40 H 6.926430 2.568672 2.614664 5.856416 5.286399 41 H 8.374560 5.202244 2.606162 4.761633 5.510596 42 H 5.884614 3.515185 6.221839 4.902042 2.134816 43 H 2.451341 6.821657 11.135454 6.250524 6.730639 44 H 8.047328 6.481951 7.318629 4.669395 3.141633 45 H 4.440169 8.708098 12.721030 7.135360 8.011395 46 H 4.941542 7.534485 10.285971 4.108506 6.126752 47 H 6.782353 10.880020 14.609002 8.616085 9.702438 48 H 7.139081 9.985605 12.563230 6.356092 8.233465 6 7 8 9 10 6 N 0.000000 7 N 5.141764 0.000000 8 N 6.994694 2.254511 0.000000 9 N 7.630874 10.770306 12.728823 0.000000 10 C 3.273284 3.028589 4.545389 10.461154 0.000000 11 C 2.508381 4.506372 5.994185 10.084191 1.572609 12 C 3.609092 2.450858 3.621687 10.485610 1.553842 13 C 4.719171 3.508462 4.501460 11.922153 1.543874 14 C 3.048758 5.454346 7.101600 10.146112 2.574918 15 C 1.296987 4.932984 6.526021 8.888935 2.581034 16 C 5.558666 4.400066 4.798981 13.003838 2.587688 17 C 5.559610 3.803681 4.840237 12.349712 2.560301 18 C 1.382990 6.043936 7.782419 6.869709 4.488886 19 C 6.889328 5.336757 5.381786 14.309404 3.880368 20 C 6.891593 4.842154 5.415497 13.708224 3.857793 21 C 6.086840 2.206036 1.325789 12.323200 3.637041 22 C 2.316077 6.520567 7.960655 7.772312 4.852620 23 C 7.437655 5.492440 5.644270 14.602726 4.341807 24 C 2.465875 6.766355 8.634066 5.395740 5.608949 25 C 6.445855 1.323966 1.357948 11.792654 4.186289 26 C 3.754934 7.935933 9.685445 4.829374 6.893012 27 C 2.853952 6.596412 8.649875 4.831348 5.690198 28 C 4.894573 8.803660 10.619011 3.506835 8.001465 29 C 4.240623 7.613382 9.680485 3.507512 6.988050 30 C 5.096579 8.665555 10.623133 2.585133 8.050152 31 C 6.491738 9.799975 11.762884 1.156856 9.370649 32 H 3.327598 5.027245 6.163681 10.955799 2.149885 33 H 2.980802 2.741788 4.156256 9.504642 2.164916 34 H 4.083369 3.318427 3.925056 11.150645 2.198168 35 H 2.844323 5.364512 7.248292 9.390672 2.860090 36 H 4.090292 5.600564 7.083663 11.125946 2.792634 37 H 3.258941 6.449718 8.051935 10.159028 3.518111 38 H 3.834090 1.971731 4.102399 9.811324 1.956506 39 H 5.352319 3.643008 5.055174 11.679181 2.727781 40 H 7.611637 6.167900 5.936565 15.132236 4.740558 41 H 7.634584 5.413140 6.001799 14.134052 4.723978 42 H 6.434366 3.234945 2.151299 12.921814 4.036292 43 H 3.358409 7.375256 8.692968 7.737943 5.868235 44 H 7.152913 2.103909 2.153191 11.959373 5.026318 45 H 4.113229 8.331577 9.920061 5.627034 7.173326 46 H 2.483727 5.872562 8.015180 5.644153 4.924300 47 H 5.856254 9.742709 11.477231 3.491555 8.973185 48 H 4.868402 7.761473 9.894685 3.492950 7.319168 11 12 13 14 15 11 C 0.000000 12 C 2.563045 0.000000 13 C 2.542138 2.549949 0.000000 14 C 1.539113 3.931316 3.095208 0.000000 15 C 1.512238 2.928558 3.900424 2.501608 0.000000 16 C 3.176409 3.131971 1.395539 3.840714 4.511441 17 C 3.587752 3.660991 1.399154 3.654493 4.951280 18 C 3.694436 4.487890 5.961901 4.306357 2.230698 19 C 4.454862 4.437082 2.456087 4.856951 5.847197 20 C 4.761614 4.831946 2.446543 4.704465 6.201243 21 C 4.949498 2.544942 3.693032 6.184462 5.465816 22 C 3.929701 4.616875 6.230797 4.777356 2.449464 23 C 5.083377 5.115027 2.798048 5.192623 6.548615 24 C 4.965225 5.616575 7.113029 5.365016 3.597475 25 C 5.704893 3.500582 4.340930 6.658057 6.190674 26 C 6.193662 6.749440 8.402888 6.639598 4.743458 27 C 5.259073 5.884849 7.153071 5.423926 4.144338 28 C 7.390600 7.884397 9.519056 7.721072 5.994271 29 C 6.624322 7.155993 8.431932 6.700082 5.531219 30 C 7.583442 8.069653 9.539592 7.754577 6.331555 31 C 8.959077 9.393298 10.844361 9.062593 7.742164 32 H 1.091335 2.839945 2.642880 2.146932 2.104118 33 H 2.801430 1.090267 3.482836 4.163420 2.588444 34 H 2.788760 1.087655 2.844098 4.266333 3.147101 35 H 2.177966 4.218771 3.570058 1.089119 2.774659 36 H 2.179320 4.271056 2.726622 1.091410 3.454632 37 H 2.166271 4.721904 4.032799 1.091959 2.718340 38 H 3.239863 2.427216 2.774871 3.808517 3.777862 39 H 3.784897 3.895713 2.135158 3.676401 4.992400 40 H 5.162188 5.120273 3.429869 5.628508 6.480931 41 H 5.641793 5.735129 3.428672 5.407663 7.057503 42 H 5.136923 2.883442 3.981391 6.455140 5.648960 43 H 4.960457 5.492545 7.227190 5.813463 3.506757 44 H 6.556919 4.483624 5.148679 7.383202 7.029606 45 H 6.374616 6.915214 8.656149 6.940853 4.870801 46 H 4.619354 5.299957 6.324872 4.674963 3.747290 47 H 8.324256 8.778989 10.494604 8.690958 6.886035 48 H 7.088550 7.591189 8.690219 7.030515 6.160568 16 17 18 19 20 16 C 0.000000 17 C 2.368494 0.000000 18 C 6.682957 6.886376 0.000000 19 C 1.385077 2.784700 8.040238 0.000000 20 C 2.755464 1.392969 8.216696 2.425256 0.000000 21 C 3.853199 4.378443 6.856359 4.632216 5.083863 22 C 6.684376 7.344543 1.372777 8.031517 8.604109 23 C 2.362359 2.383605 8.694478 1.384744 1.383839 24 C 7.970297 7.886311 1.474082 9.321819 9.251793 25 C 5.017462 4.472207 7.294710 5.717143 5.230031 26 C 9.175344 9.241190 2.513571 10.539760 10.602530 27 C 8.196762 7.697168 2.492590 9.502703 9.068141 28 C 10.382122 10.252101 3.785607 11.741064 11.627991 29 C 9.525338 8.879499 3.772728 10.816457 10.242276 30 C 10.547267 10.097616 4.284590 11.874925 11.472165 31 C 11.897686 11.324151 5.712857 13.212783 12.691020 32 H 2.755051 3.862233 4.311255 3.981107 4.829133 33 H 4.160064 4.514311 3.661364 5.495280 5.774404 34 H 2.920364 4.138921 4.814734 4.197657 5.138533 35 H 4.576238 3.870512 4.146879 5.591709 5.014309 36 H 3.376912 3.035271 5.373843 4.156401 3.871045 37 H 4.551358 4.655001 4.300080 5.509968 5.595792 38 H 4.066218 2.948175 4.991535 5.129148 4.272697 39 H 3.350545 1.081262 6.701016 3.865926 2.141657 40 H 2.152920 3.866368 8.680009 1.081729 3.409951 41 H 3.837648 2.163928 8.987994 3.400115 1.082239 42 H 3.769235 4.846754 7.126133 4.473650 5.429222 43 H 7.595961 8.379405 2.217151 8.930715 9.624442 44 H 5.911703 5.043555 8.000530 6.514379 5.715230 45 H 9.283829 9.616312 2.744176 10.648254 10.950237 46 H 7.453719 6.753408 2.686838 8.716090 8.113314 47 H 11.303392 11.274540 4.656624 12.670040 12.648510 48 H 9.874709 8.974211 4.638064 11.114554 10.306840 21 22 23 24 25 21 C 0.000000 22 C 6.899632 0.000000 23 C 5.169716 8.874881 0.000000 24 C 7.853868 2.540715 9.866985 0.000000 25 C 2.101086 7.699552 5.782988 7.991320 0.000000 26 C 8.894236 3.026419 11.161830 1.405465 9.105760 27 C 8.031579 3.783811 9.858750 1.404523 7.814696 28 C 9.937170 4.410652 12.282479 2.429661 9.936113 29 C 9.170777 4.964746 11.106863 2.429805 8.763452 30 C 10.069493 5.224669 12.265347 2.810609 9.786232 31 C 11.297110 6.628713 13.545466 4.238885 10.864525 32 H 5.001796 4.212356 4.846101 5.696576 6.107684 33 H 3.198721 3.860494 6.153503 4.693745 3.874084 34 H 2.650833 4.631677 5.130653 6.082680 4.152241 35 H 6.465032 4.911926 5.743143 4.957145 6.609555 36 H 6.226217 5.796397 4.335277 6.433888 6.691842 37 H 7.058048 4.633346 5.945508 5.363748 7.667314 38 H 3.717323 5.720742 5.174495 5.693767 3.198267 39 H 4.747681 7.349296 3.364494 7.534731 4.398023 40 H 5.143713 8.520398 2.160933 10.024081 6.461081 41 H 5.863120 9.478127 2.144416 9.929513 5.696828 42 H 1.078944 6.964259 5.241762 8.238116 3.157664 43 H 7.629226 1.078131 9.838509 2.947833 8.497907 44 H 3.143906 8.518056 6.397208 8.556839 1.079262 45 H 9.039290 2.727688 11.387323 2.165035 9.477291 46 H 7.440120 4.057338 8.972477 2.149209 7.114814 47 H 10.782934 5.065132 13.262933 3.409761 10.843032 48 H 9.501153 5.904927 11.275334 3.410001 8.868505 26 27 28 29 30 26 C 0.000000 27 C 2.414542 0.000000 28 C 1.385631 2.789734 0.000000 29 C 2.789272 1.387272 2.426581 0.000000 30 C 2.415174 2.415422 1.404329 1.402655 0.000000 31 C 3.720853 3.722088 2.454733 2.454456 1.428277 32 H 6.812800 6.165021 8.085508 7.546353 8.414159 33 H 5.775273 5.011457 6.882141 6.253258 7.095638 34 H 7.106196 6.555524 8.330283 7.864994 8.673471 35 H 6.294566 4.759372 7.242146 5.950255 7.101214 36 H 7.723428 6.423909 8.792303 7.671053 8.776674 37 H 6.520638 5.569970 7.623219 6.824599 7.762926 38 H 7.020095 5.363720 7.885066 6.448036 7.642087 39 H 8.921708 7.166422 9.826619 8.258485 9.537828 40 H 11.181120 10.313907 12.430235 11.653852 12.654773 41 H 11.307158 9.616997 12.262413 10.716891 12.000454 42 H 9.209245 8.576050 10.331274 9.769853 10.593914 43 H 2.916555 4.324667 4.251879 5.323176 5.300334 44 H 9.669325 8.232293 10.388921 9.060990 10.115122 45 H 1.082661 3.403158 2.127657 3.871801 3.388205 46 H 3.393558 1.081488 3.871207 2.142618 3.396242 47 H 2.144763 3.872480 1.082750 3.408066 2.159018 48 H 3.872150 2.146425 3.408252 1.082880 2.157294 31 32 33 34 35 31 C 0.000000 32 H 9.815524 0.000000 33 H 8.413678 3.264556 0.000000 34 H 10.035364 2.641838 1.772526 0.000000 35 H 8.344606 3.059139 4.286251 4.779046 0.000000 36 H 10.060166 2.491396 4.735138 4.561112 1.773368 37 H 9.073785 2.466602 4.860294 4.902413 1.771076 38 H 8.812756 4.056051 2.610277 3.477457 3.513246 39 H 10.696511 4.325945 4.558833 4.599356 3.576718 40 H 14.018666 4.506002 6.170614 4.678728 6.458255 41 H 13.159055 5.804254 6.625275 6.134559 5.570366 42 H 11.866923 4.962737 3.584892 2.552938 6.891953 43 H 6.633441 5.141287 4.701536 5.409576 5.965548 44 H 11.097496 7.042544 4.768385 5.203449 7.216226 45 H 4.580465 6.838430 5.961766 7.110681 6.755751 46 H 4.594380 5.613961 4.541810 6.070442 3.906046 47 H 2.677834 8.955921 7.760066 9.158187 8.258793 48 H 2.677594 8.078521 6.749314 8.396034 6.163571 36 37 38 39 40 36 H 0.000000 37 H 1.768444 0.000000 38 H 4.024880 4.838381 0.000000 39 H 3.195782 4.734088 2.461246 0.000000 40 H 4.954765 6.151175 6.105283 4.947590 0.000000 41 H 4.536748 6.299430 4.815203 2.487183 4.298008 42 H 6.479624 7.228691 4.541620 5.394298 4.771470 43 H 6.825854 5.589683 6.715438 8.407321 9.350125 44 H 7.390807 8.423453 3.728118 4.807759 7.292852 45 H 8.025283 6.732362 7.531201 9.408775 11.200169 46 H 5.606646 4.965973 4.469927 6.163429 9.581497 47 H 9.771908 8.533590 8.907870 10.877218 13.319856 48 H 7.922175 7.236878 6.542808 8.246899 12.010397 41 42 43 44 45 41 H 0.000000 42 H 6.298021 0.000000 43 H 10.518338 7.621322 0.000000 44 H 6.002132 4.171337 9.317390 0.000000 45 H 11.725684 9.232262 2.253204 10.121981 0.000000 46 H 8.613350 8.049363 4.803827 7.507522 4.298169 47 H 13.305665 11.128986 4.695309 11.302446 2.447464 48 H 10.679373 10.188807 6.343278 9.050121 4.954659 46 47 48 46 H 0.000000 47 H 4.953954 0.000000 48 H 2.470932 4.303612 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): 0.2702717 0.0616566 0.0586848 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 3073.5004091294 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= 0.000003 -0.000057 -0.000001 Rot= 1.000000 -0.000049 -0.000004 0.000005 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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3055 2021. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1637 965. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82258397 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 -0.000004524 -0.000000676 -0.000000897 2 9 0.000002135 0.000001167 -0.000010630 3 9 0.000018699 0.000001328 0.000005718 4 8 0.000015274 0.000001129 -0.000004999 5 7 0.000024903 -0.000025679 -0.000001210 6 7 0.000010707 0.000006787 -0.000016477 7 7 0.000016920 -0.000009427 -0.000005714 8 7 -0.000002822 0.000001524 0.000006942 9 7 0.000010292 0.000004806 -0.000005878 10 6 -0.000010917 0.000016631 0.000000913 11 6 -0.000000741 -0.000017297 -0.000003534 12 6 -0.000007356 0.000008284 0.000009299 13 6 -0.000001905 0.000000176 -0.000009279 14 6 0.000001916 0.000000442 -0.000012150 15 6 -0.000002200 -0.000007349 0.000025042 16 6 -0.000020025 -0.000008796 0.000017466 17 6 -0.000001215 -0.000002852 -0.000000145 18 6 -0.000025777 -0.000010546 -0.000006064 19 6 0.000036366 -0.000000655 0.000023828 20 6 0.000005034 0.000002146 0.000005991 21 6 -0.000022379 0.000022779 -0.000011444 22 6 0.000014679 0.000003469 0.000000846 23 6 -0.000030095 0.000004081 -0.000029188 24 6 0.000010773 0.000005552 0.000004993 25 6 -0.000021317 -0.000003009 0.000031944 26 6 0.000003208 -0.000004680 0.000009112 27 6 0.000002625 0.000006368 -0.000020858 28 6 0.000010105 -0.000002890 0.000013654 29 6 -0.000005318 0.000001222 -0.000004298 30 6 -0.000003809 0.000003046 -0.000009302 31 6 -0.000018370 -0.000005010 0.000010123 32 1 -0.000002001 0.000008551 -0.000005461 33 1 0.000000503 -0.000008064 -0.000005952 34 1 0.000002659 0.000004010 0.000002182 35 1 0.000000011 0.000001822 -0.000001670 36 1 0.000004388 0.000001284 0.000002418 37 1 -0.000002400 0.000004260 0.000002778 38 1 -0.000004722 -0.000005112 0.000001708 39 1 0.000000245 0.000001393 0.000002703 40 1 -0.000005785 -0.000001189 -0.000002882 41 1 -0.000004326 0.000000809 -0.000001314 42 1 0.000004345 0.000002986 -0.000000869 43 1 -0.000001261 -0.000003715 -0.000003057 44 1 0.000002740 -0.000003858 0.000003568 45 1 0.000000881 0.000002883 -0.000007209 46 1 0.000001698 -0.000000012 0.000002590 47 1 -0.000000107 -0.000000312 -0.000002002 48 1 -0.000001733 0.000002192 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036366 RMS 0.000010361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024996 RMS 0.000005535 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 -- 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 17 18 DE= -4.20D-08 DEPred=-3.28D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.24D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00011 0.00229 0.00254 0.00448 0.00624 Eigenvalues --- 0.00739 0.00890 0.01299 0.01488 0.01528 Eigenvalues --- 0.01610 0.01762 0.01814 0.02032 0.02050 Eigenvalues --- 0.02110 0.02115 0.02137 0.02141 0.02153 Eigenvalues --- 0.02156 0.02163 0.02186 0.02193 0.02229 Eigenvalues --- 0.02242 0.02280 0.02284 0.02302 0.02318 Eigenvalues --- 0.02370 0.02470 0.02476 0.02905 0.03745 Eigenvalues --- 0.04475 0.04745 0.04934 0.05310 0.05475 Eigenvalues --- 0.05504 0.05638 0.05846 0.06005 0.06334 Eigenvalues --- 0.07029 0.08036 0.08813 0.09475 0.12925 Eigenvalues --- 0.14972 0.15669 0.15972 0.15982 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16020 0.16090 0.16158 0.16446 0.17362 Eigenvalues --- 0.17664 0.19273 0.19655 0.20488 0.22027 Eigenvalues --- 0.22463 0.22854 0.23406 0.23665 0.23972 Eigenvalues --- 0.24249 0.24598 0.24752 0.24899 0.25007 Eigenvalues --- 0.25134 0.25257 0.25762 0.25814 0.26064 Eigenvalues --- 0.26348 0.27046 0.27458 0.28740 0.30277 Eigenvalues --- 0.31126 0.31924 0.33095 0.33950 0.34583 Eigenvalues --- 0.34717 0.34806 0.34867 0.35014 0.35262 Eigenvalues --- 0.35377 0.35631 0.35656 0.35712 0.35787 Eigenvalues --- 0.35813 0.35873 0.35984 0.36170 0.36358 Eigenvalues --- 0.36741 0.38855 0.40768 0.41407 0.41560 Eigenvalues --- 0.42364 0.42734 0.44324 0.45140 0.45475 Eigenvalues --- 0.45756 0.46448 0.47025 0.47361 0.47462 Eigenvalues --- 0.47619 0.48597 0.48756 0.49594 0.50276 Eigenvalues --- 0.51474 0.52933 0.54294 0.54905 0.61967 Eigenvalues --- 0.64194 0.69720 1.33386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.26638907D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01948 -0.26312 -0.75636 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00420162 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00001417 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 3.33168 -0.00000 -0.00014 0.00008 -0.00006 3.33162 R2 3.25414 0.00001 0.00003 -0.00002 0.00001 3.25415 R3 2.58002 -0.00001 -0.00003 0.00001 -0.00002 2.58000 R4 2.56295 -0.00002 0.00011 -0.00009 0.00002 2.56297 R5 2.68029 0.00001 0.00007 -0.00004 0.00003 2.68032 R6 1.84158 -0.00001 0.00001 -0.00001 -0.00000 1.84158 R7 2.57202 -0.00001 0.00006 -0.00004 0.00003 2.57204 R8 2.75823 -0.00001 -0.00003 -0.00001 -0.00003 2.75820 R9 2.54293 0.00002 -0.00004 0.00004 0.00001 2.54294 R10 2.45095 0.00001 -0.00002 0.00001 -0.00001 2.45094 R11 2.61347 -0.00001 -0.00003 0.00002 -0.00001 2.61346 R12 2.50193 0.00002 0.00002 -0.00000 0.00002 2.50195 R13 2.50538 -0.00002 -0.00000 -0.00002 -0.00002 2.50536 R14 2.56615 -0.00001 -0.00005 0.00002 -0.00004 2.56611 R15 2.18614 0.00001 -0.00003 0.00002 -0.00001 2.18613 R16 2.97180 0.00000 -0.00001 0.00001 0.00000 2.97180 R17 2.93634 0.00000 -0.00001 0.00002 0.00001 2.93634 R18 2.91750 0.00000 0.00008 -0.00003 0.00005 2.91754 R19 2.90850 -0.00000 0.00004 -0.00002 0.00002 2.90852 R20 2.85772 0.00000 0.00003 -0.00002 0.00002 2.85773 R21 2.06232 -0.00001 0.00002 -0.00002 -0.00000 2.06232 R22 2.06031 -0.00000 -0.00000 0.00000 -0.00000 2.06030 R23 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R24 2.63719 0.00001 0.00007 -0.00003 0.00004 2.63722 R25 2.64402 -0.00000 -0.00005 0.00003 -0.00002 2.64399 R26 2.05814 0.00000 -0.00001 0.00001 -0.00001 2.05813 R27 2.06247 -0.00001 0.00001 -0.00001 -0.00000 2.06246 R28 2.06350 -0.00000 -0.00001 0.00000 -0.00001 2.06350 R29 2.61742 -0.00002 0.00000 -0.00002 -0.00002 2.61740 R30 2.63233 -0.00000 0.00004 -0.00003 0.00002 2.63235 R31 2.04329 -0.00000 0.00000 -0.00000 0.00000 2.04329 R32 2.59417 0.00000 0.00004 -0.00002 0.00002 2.59420 R33 2.78561 0.00001 0.00005 0.00000 0.00005 2.78567 R34 2.61679 0.00002 -0.00001 0.00003 0.00002 2.61681 R35 2.04417 0.00000 -0.00001 0.00001 0.00000 2.04417 R36 2.61508 -0.00000 -0.00006 0.00003 -0.00003 2.61505 R37 2.04514 0.00000 -0.00001 0.00001 0.00000 2.04514 R38 2.03891 -0.00001 0.00001 -0.00001 -0.00000 2.03891 R39 2.03737 -0.00000 -0.00002 -0.00001 -0.00002 2.03735 R40 2.65594 0.00001 0.00002 0.00001 0.00003 2.65598 R41 2.65416 0.00001 0.00002 0.00001 0.00003 2.65419 R42 2.03951 -0.00000 0.00001 -0.00001 -0.00000 2.03951 R43 2.61846 -0.00000 -0.00005 0.00002 -0.00003 2.61843 R44 2.04593 -0.00001 0.00003 -0.00002 0.00000 2.04594 R45 2.62156 -0.00001 0.00000 -0.00001 -0.00001 2.62156 R46 2.04372 -0.00000 -0.00002 0.00000 -0.00002 2.04370 R47 2.65380 0.00001 0.00002 0.00000 0.00002 2.65382 R48 2.04610 -0.00000 0.00002 -0.00001 0.00000 2.04610 R49 2.65063 0.00000 -0.00004 0.00002 -0.00002 2.65061 R50 2.04635 0.00000 0.00002 -0.00001 0.00001 2.04636 R51 2.69905 -0.00001 0.00001 -0.00002 -0.00001 2.69904 A1 1.55864 -0.00000 0.00002 -0.00002 -0.00001 1.55863 A2 1.88962 -0.00001 0.00003 -0.00003 0.00000 1.88962 A3 2.10525 0.00000 -0.00006 0.00004 -0.00003 2.10522 A4 1.90551 -0.00001 0.00001 -0.00002 -0.00000 1.90551 A5 2.27242 0.00001 0.00005 -0.00002 0.00003 2.27245 A6 1.96601 -0.00001 0.00005 -0.00002 0.00003 1.96604 A7 1.79774 -0.00001 -0.00002 0.00000 -0.00002 1.79772 A8 1.79850 -0.00001 0.00005 -0.00004 0.00001 1.79851 A9 1.87107 -0.00000 -0.00001 -0.00002 -0.00003 1.87104 A10 1.90239 0.00000 -0.00006 0.00005 -0.00002 1.90237 A11 1.92552 0.00000 -0.00003 0.00004 0.00001 1.92553 A12 1.92208 -0.00000 0.00006 -0.00006 0.00000 1.92208 A13 1.90784 -0.00000 0.00002 -0.00002 -0.00001 1.90783 A14 1.93394 0.00000 0.00002 0.00001 0.00004 1.93397 A15 1.94917 0.00001 -0.00000 0.00001 0.00000 1.94917 A16 1.98214 -0.00000 0.00003 -0.00004 -0.00000 1.98214 A17 1.85362 -0.00001 0.00006 -0.00006 0.00000 1.85362 A18 1.92220 -0.00000 0.00002 -0.00003 -0.00001 1.92219 A19 1.88851 0.00000 -0.00001 0.00004 0.00002 1.88853 A20 1.86256 0.00000 -0.00010 0.00008 -0.00002 1.86254 A21 1.96118 0.00000 0.00002 -0.00001 0.00001 1.96119 A22 1.88652 0.00001 -0.00001 0.00003 0.00002 1.88654 A23 1.87197 -0.00000 -0.00000 -0.00000 -0.00000 1.87197 A24 1.89638 -0.00001 -0.00002 -0.00003 -0.00005 1.89633 A25 1.94468 0.00001 -0.00001 0.00002 0.00001 1.94470 A26 1.90153 0.00000 0.00003 -0.00001 0.00002 1.90155 A27 2.15179 -0.00001 -0.00007 0.00003 -0.00004 2.15175 A28 2.10885 0.00000 0.00003 -0.00001 0.00001 2.10886 A29 2.02250 0.00001 0.00004 -0.00002 0.00003 2.02253 A30 1.93318 0.00000 -0.00006 0.00004 -0.00002 1.93316 A31 1.93267 -0.00000 -0.00001 -0.00000 -0.00001 1.93266 A32 1.91412 -0.00001 0.00003 -0.00004 -0.00001 1.91411 A33 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 A34 1.89520 0.00000 0.00004 -0.00001 0.00004 1.89524 A35 1.88817 0.00000 0.00001 -0.00000 0.00000 1.88818 A36 1.97692 0.00001 0.00000 0.00001 0.00001 1.97693 A37 2.10106 0.00002 -0.00002 0.00003 0.00001 2.10107 A38 2.20455 -0.00002 0.00002 -0.00003 -0.00001 2.20454 A39 2.08500 -0.00000 0.00003 -0.00002 0.00001 2.08500 A40 2.03253 0.00001 0.00001 0.00001 0.00002 2.03255 A41 2.16565 -0.00000 -0.00004 0.00002 -0.00002 2.16563 A42 2.13596 -0.00000 -0.00001 0.00001 -0.00001 2.13596 A43 2.06386 -0.00000 -0.00008 0.00003 -0.00005 2.06381 A44 2.08333 0.00000 0.00010 -0.00004 0.00005 2.08338 A45 1.99621 0.00001 -0.00006 0.00001 -0.00005 1.99616 A46 2.08207 0.00000 -0.00002 0.00001 -0.00002 2.08205 A47 2.20491 -0.00001 0.00008 -0.00002 0.00007 2.20497 A48 2.04300 0.00000 -0.00004 0.00003 -0.00001 2.04299 A49 2.11307 0.00001 0.00001 0.00002 0.00003 2.11310 A50 2.12711 -0.00001 0.00003 -0.00005 -0.00002 2.12709 A51 2.06427 -0.00000 -0.00004 0.00003 -0.00001 2.06425 A52 2.11887 0.00000 0.00003 -0.00000 0.00003 2.11890 A53 2.10004 -0.00000 0.00001 -0.00002 -0.00001 2.10003 A54 1.92620 0.00001 -0.00003 0.00003 0.00000 1.92620 A55 2.14716 -0.00001 0.00008 -0.00005 0.00002 2.14719 A56 2.20981 -0.00001 -0.00005 0.00003 -0.00003 2.20978 A57 1.92696 -0.00000 -0.00001 0.00003 0.00002 1.92697 A58 2.10212 -0.00000 0.00001 -0.00006 -0.00005 2.10208 A59 2.25411 0.00000 0.00000 0.00003 0.00003 2.25414 A60 2.06576 -0.00000 -0.00006 0.00003 -0.00003 2.06573 A61 2.08245 0.00000 -0.00003 0.00003 -0.00000 2.08245 A62 2.13498 -0.00000 0.00009 -0.00006 0.00003 2.13501 A63 2.12193 -0.00000 0.00006 0.00001 0.00007 2.12200 A64 2.09356 -0.00000 -0.00002 -0.00002 -0.00003 2.09353 A65 2.06769 0.00001 -0.00004 0.00001 -0.00004 2.06765 A66 1.99681 0.00002 -0.00001 0.00003 0.00001 1.99682 A67 2.12697 -0.00001 0.00001 -0.00003 -0.00002 2.12694 A68 2.15941 -0.00001 -0.00000 0.00001 0.00001 2.15942 A69 2.11242 -0.00000 0.00001 -0.00000 0.00001 2.11243 A70 2.10133 0.00000 0.00012 0.00001 0.00012 2.10146 A71 2.06941 0.00000 -0.00012 -0.00001 -0.00013 2.06929 A72 2.11175 -0.00000 0.00000 0.00001 0.00002 2.11177 A73 2.07844 -0.00000 -0.00003 -0.00001 -0.00004 2.07840 A74 2.09299 0.00000 0.00003 -0.00000 0.00002 2.09302 A75 2.09293 -0.00001 0.00005 -0.00002 0.00002 2.09295 A76 2.09724 0.00000 -0.00002 0.00001 -0.00001 2.09723 A77 2.09300 0.00000 -0.00002 0.00002 -0.00001 2.09300 A78 2.09334 -0.00000 0.00004 -0.00003 0.00001 2.09335 A79 2.09737 0.00000 -0.00004 0.00002 -0.00002 2.09735 A80 2.09247 0.00000 -0.00000 0.00001 0.00001 2.09248 A81 2.08823 0.00001 -0.00006 0.00003 -0.00002 2.08821 A82 2.09665 -0.00001 0.00003 -0.00002 0.00001 2.09665 A83 2.09831 -0.00000 0.00003 -0.00001 0.00002 2.09832 A84 3.14099 0.00000 0.00004 -0.00003 0.00002 3.14100 A85 3.14115 0.00000 -0.00005 0.00009 0.00004 3.14119 D1 0.00899 -0.00000 0.00005 -0.00004 0.00001 0.00900 D2 3.11416 -0.00000 0.00010 0.00004 0.00015 3.11430 D3 -0.00561 -0.00000 0.00007 0.00002 0.00010 -0.00552 D4 3.13428 0.00000 0.00068 0.00002 0.00070 3.13498 D5 -2.77140 -0.00000 0.00017 -0.00016 0.00001 -2.77139 D6 -0.69129 -0.00001 0.00020 -0.00022 -0.00001 -0.69130 D7 1.43593 0.00000 0.00017 -0.00014 0.00003 1.43595 D8 3.14125 -0.00000 -0.00014 0.00009 -0.00005 3.14119 D9 -0.00314 0.00000 0.00005 0.00000 0.00005 -0.00309 D10 -1.00841 0.00000 -0.00034 0.00015 -0.00019 -1.00860 D11 1.08401 -0.00000 -0.00036 0.00012 -0.00024 1.08377 D12 3.13190 -0.00000 -0.00034 0.00013 -0.00021 3.13168 D13 2.13664 0.00000 -0.00057 0.00025 -0.00032 2.13632 D14 -2.05413 -0.00000 -0.00059 0.00023 -0.00037 -2.05450 D15 -0.00625 -0.00000 -0.00057 0.00023 -0.00034 -0.00659 D16 -0.00048 -0.00000 -0.00004 -0.00006 -0.00009 -0.00057 D17 -3.13719 0.00000 -0.00000 0.00002 0.00002 -3.13717 D18 3.13797 -0.00000 0.00017 -0.00015 0.00002 3.13799 D19 0.00126 0.00000 0.00021 -0.00007 0.00014 0.00139 D20 -0.00974 0.00000 -0.00015 0.00005 -0.00011 -0.00984 D21 -3.11233 -0.00000 -0.00021 -0.00005 -0.00026 -3.11259 D22 0.00538 -0.00000 0.00022 -0.00003 0.00019 0.00556 D23 -3.13483 0.00000 -0.00019 0.00002 -0.00017 -3.13500 D24 0.00585 0.00000 -0.00004 0.00005 0.00001 0.00585 D25 -3.13908 -0.00000 -0.00001 -0.00002 -0.00003 -3.13912 D26 0.00378 0.00000 0.00001 0.00008 0.00009 0.00387 D27 3.14028 -0.00000 -0.00003 -0.00000 -0.00003 3.14025 D28 -0.00616 -0.00000 0.00002 -0.00008 -0.00006 -0.00622 D29 3.13884 0.00000 -0.00001 -0.00001 -0.00002 3.13882 D30 -0.91560 0.00000 0.00033 -0.00023 0.00010 -0.91550 D31 1.27090 -0.00000 0.00038 -0.00029 0.00009 1.27099 D32 -2.97071 -0.00000 0.00031 -0.00024 0.00007 -2.97065 D33 -2.98300 0.00000 0.00037 -0.00024 0.00013 -2.98286 D34 -0.79650 -0.00000 0.00042 -0.00030 0.00012 -0.79637 D35 1.24508 -0.00000 0.00036 -0.00025 0.00010 1.24518 D36 1.17163 0.00000 0.00030 -0.00021 0.00009 1.17172 D37 -2.92506 -0.00000 0.00035 -0.00026 0.00008 -2.92497 D38 -0.88348 -0.00000 0.00028 -0.00022 0.00006 -0.88342 D39 1.14329 0.00000 0.00008 0.00000 0.00008 1.14337 D40 -0.94340 0.00000 0.00010 -0.00001 0.00009 -0.94331 D41 -3.03853 0.00000 0.00009 0.00001 0.00009 -3.03843 D42 -3.09184 0.00000 0.00006 -0.00003 0.00004 -3.09180 D43 1.10466 -0.00000 0.00008 -0.00004 0.00005 1.10470 D44 -0.99047 0.00000 0.00007 -0.00002 0.00005 -0.99042 D45 -0.97882 -0.00000 0.00014 -0.00009 0.00005 -0.97877 D46 -3.06551 -0.00000 0.00016 -0.00010 0.00006 -3.06545 D47 1.12255 -0.00000 0.00015 -0.00008 0.00007 1.12262 D48 -3.10140 -0.00000 0.00004 -0.00006 -0.00002 -3.10142 D49 0.05084 -0.00000 -0.00006 0.00001 -0.00005 0.05079 D50 1.12847 -0.00000 0.00006 -0.00005 0.00001 1.12848 D51 -2.00248 0.00000 -0.00004 0.00002 -0.00002 -2.00250 D52 -0.99294 0.00000 -0.00004 0.00003 -0.00001 -0.99295 D53 2.15930 0.00000 -0.00014 0.00010 -0.00004 2.15926 D54 1.12874 0.00000 0.00036 -0.00019 0.00017 1.12891 D55 -0.98036 -0.00000 0.00040 -0.00022 0.00018 -0.98017 D56 -3.06289 0.00000 0.00038 -0.00019 0.00019 -3.06270 D57 -1.09059 0.00000 0.00030 -0.00012 0.00018 -1.09042 D58 3.08350 0.00000 0.00035 -0.00016 0.00019 3.08369 D59 1.00097 0.00000 0.00033 -0.00013 0.00020 1.00117 D60 -3.12041 -0.00000 0.00042 -0.00023 0.00019 -3.12022 D61 1.05369 -0.00000 0.00046 -0.00026 0.00020 1.05388 D62 -1.02885 -0.00000 0.00044 -0.00023 0.00021 -1.02864 D63 1.92206 -0.00000 0.00034 -0.00016 0.00018 1.92224 D64 -1.26107 -0.00000 0.00040 -0.00006 0.00034 -1.26073 D65 -2.16028 -0.00000 0.00038 -0.00020 0.00018 -2.16011 D66 0.93978 -0.00000 0.00044 -0.00010 0.00034 0.94011 D67 -0.11429 0.00000 0.00031 -0.00012 0.00019 -0.11410 D68 2.98577 0.00000 0.00038 -0.00002 0.00035 2.98612 D69 0.00760 0.00000 -0.00003 0.00002 -0.00001 0.00759 D70 -3.13478 0.00000 -0.00005 0.00004 -0.00001 -3.13479 D71 3.13903 -0.00000 0.00007 -0.00005 0.00002 3.13905 D72 -0.00334 0.00000 0.00004 -0.00002 0.00002 -0.00333 D73 3.13477 -0.00000 0.00003 -0.00002 0.00001 3.13478 D74 0.00243 -0.00000 0.00001 -0.00002 -0.00001 0.00242 D75 0.00306 0.00000 -0.00006 0.00004 -0.00001 0.00305 D76 -3.12928 0.00000 -0.00008 0.00004 -0.00004 -3.12931 D77 -3.14075 0.00000 -0.00003 0.00002 -0.00001 -3.14076 D78 0.00140 0.00000 -0.00003 0.00002 -0.00000 0.00139 D79 0.00160 -0.00000 -0.00001 -0.00000 -0.00001 0.00159 D80 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D81 -0.00114 -0.00000 0.00004 -0.00004 0.00001 -0.00113 D82 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D83 3.13110 -0.00000 0.00006 -0.00004 0.00003 3.13113 D84 -0.00820 0.00000 0.00003 -0.00000 0.00002 -0.00817 D85 0.00157 0.00000 -0.00018 -0.00000 -0.00018 0.00139 D86 -3.13814 -0.00000 -0.00085 0.00000 -0.00084 -3.13898 D87 -3.14153 -0.00000 0.00026 -0.00005 0.00021 -3.14132 D88 0.00195 -0.00000 -0.00041 -0.00005 -0.00046 0.00149 D89 -3.05619 -0.00000 -0.00733 -0.00007 -0.00740 -3.06359 D90 0.08641 -0.00000 -0.00734 -0.00010 -0.00744 0.07898 D91 0.08698 -0.00000 -0.00779 -0.00001 -0.00780 0.07918 D92 -3.05360 -0.00000 -0.00780 -0.00004 -0.00784 -3.06144 D93 -3.14143 -0.00000 0.00002 -0.00002 -0.00001 -3.14143 D94 0.00058 0.00000 -0.00001 0.00001 0.00000 0.00058 D95 -0.00039 -0.00000 0.00001 -0.00003 -0.00001 -0.00041 D96 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14158 D97 3.14122 0.00000 -0.00003 0.00004 0.00001 3.14123 D98 -0.00079 0.00000 -0.00001 0.00001 0.00000 -0.00079 D99 -0.00264 0.00000 0.00001 0.00001 0.00002 -0.00263 D100 3.13853 -0.00000 0.00003 -0.00003 0.00001 3.13854 D101 -3.13736 -0.00000 -0.00039 -0.00003 -0.00042 -3.13778 D102 0.01009 -0.00000 -0.00080 -0.00006 -0.00085 0.00924 D103 0.00324 0.00000 -0.00039 0.00000 -0.00039 0.00286 D104 -3.13250 -0.00000 -0.00079 -0.00003 -0.00082 -3.13331 D105 3.13810 0.00000 0.00033 0.00003 0.00036 3.13846 D106 -0.00243 0.00000 0.00021 0.00003 0.00024 -0.00219 D107 -0.00251 -0.00000 0.00032 0.00000 0.00032 -0.00219 D108 3.14014 -0.00000 0.00021 -0.00000 0.00020 3.14034 D109 -0.00178 -0.00000 0.00021 -0.00001 0.00020 -0.00158 D110 -3.14045 -0.00000 -0.00006 0.00000 -0.00006 -3.14051 D111 3.13406 0.00000 0.00060 0.00002 0.00063 3.13469 D112 -0.00460 0.00000 0.00033 0.00003 0.00037 -0.00424 D113 0.00034 0.00000 -0.00008 0.00000 -0.00008 0.00027 D114 -3.14024 -0.00000 -0.00010 -0.00001 -0.00011 -3.14035 D115 3.14087 0.00000 0.00004 0.00001 0.00004 3.14091 D116 0.00028 0.00000 0.00001 -0.00000 0.00001 0.00029 D117 -0.00046 0.00000 0.00004 0.00001 0.00005 -0.00040 D118 3.14139 0.00000 -0.00007 0.00002 -0.00005 3.14134 D119 3.13821 0.00000 0.00031 0.00000 0.00031 3.13853 D120 -0.00312 0.00000 0.00020 0.00001 0.00021 -0.00292 D121 0.00117 -0.00000 -0.00010 -0.00001 -0.00011 0.00106 D122 -3.14068 -0.00000 0.00001 -0.00001 -0.00001 -3.14069 D123 -3.14143 0.00000 -0.00008 0.00000 -0.00008 -3.14151 D124 -0.00009 -0.00000 0.00003 -0.00001 0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.027799 0.001800 NO RMS Displacement 0.004202 0.001200 NO Predicted change in Energy=-4.888766D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746979 -1.712081 2.552125 2 9 0 -3.577178 -1.136518 1.754590 3 9 0 -7.063291 -1.199880 -1.385163 4 8 0 -0.921525 0.295307 -1.311200 5 7 0 -2.136018 2.080459 0.705734 6 7 0 1.560438 -1.013840 0.218069 7 7 0 -1.823999 2.806448 -0.402457 8 7 0 -3.448022 3.836619 0.774033 9 7 0 8.710868 0.922751 -1.612292 10 6 0 -1.587834 -0.203450 -0.162707 11 6 0 -0.888566 -1.556219 0.229904 12 6 0 -1.445644 0.826709 0.991844 13 6 0 -3.075116 -0.470610 -0.479311 14 6 0 -0.809790 -2.523230 -0.964911 15 6 0 0.481864 -1.372959 0.842462 16 6 0 -3.991565 -0.921754 0.471570 17 6 0 -3.579092 -0.278647 -1.770339 18 6 0 2.666206 -0.969646 1.047510 19 6 0 -5.326916 -1.174044 0.203993 20 6 0 -4.912852 -0.517276 -2.093647 21 6 0 -3.106031 2.713771 1.390431 22 6 0 2.410875 -1.316688 2.350935 23 6 0 -5.760350 -0.961271 -1.093856 24 6 0 3.970789 -0.569915 0.489583 25 6 0 -2.640162 3.845467 -0.317413 26 6 0 5.142595 -0.597329 1.265146 27 6 0 4.062241 -0.147914 -0.846936 28 6 0 6.362279 -0.214827 0.730362 29 6 0 5.278136 0.236541 -1.393108 30 6 0 6.439430 0.206578 -0.607039 31 6 0 7.694259 0.602137 -1.162826 32 1 0 -1.516773 -2.012398 0.996888 33 1 0 -0.387459 1.047629 1.133673 34 1 0 -1.853387 0.438994 1.922657 35 1 0 -0.172648 -2.116810 -1.749159 36 1 0 -1.802782 -2.708364 -1.378266 37 1 0 -0.393268 -3.478226 -0.638015 38 1 0 -1.091718 1.252969 -1.371296 39 1 0 -2.899129 0.059313 -2.540120 40 1 0 -5.995867 -1.521295 0.979918 41 1 0 -5.285670 -0.364476 -3.098088 42 1 0 -3.519901 2.333562 2.311448 43 1 0 3.088131 -1.361608 3.188581 44 1 0 -2.646836 4.627156 -1.061539 45 1 0 5.109449 -0.924567 2.296638 46 1 0 3.166936 -0.124086 -1.453116 47 1 0 7.256427 -0.242397 1.340352 48 1 0 5.333088 0.560731 -2.424864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434599 0.000000 3 F 8.761558 4.692019 0.000000 4 O 4.662488 4.301358 6.321577 0.000000 5 N 5.109226 3.677768 6.277777 2.954620 0.000000 6 N 2.568477 5.363865 8.773463 3.195727 4.845234 7 N 5.979682 4.824259 6.668325 2.818883 1.361067 8 N 7.179674 5.070528 6.564954 4.824135 2.193198 9 N 9.365268 12.906299 15.917953 9.657502 11.152061 10 C 3.885567 2.916184 5.698061 1.418366 2.504183 11 C 2.844647 3.119207 6.392389 2.409198 3.874012 12 C 3.699667 2.996577 6.427688 2.420971 1.459576 13 C 5.033813 2.384494 4.154267 2.432410 2.965499 14 C 3.930781 4.120327 6.405789 2.841927 5.073843 15 C 1.763020 4.166977 7.869029 3.064453 4.335677 16 C 5.235181 1.365276 3.600043 3.752952 3.537113 17 C 6.281188 3.627819 3.624455 2.757334 3.711978 18 C 2.549218 6.285511 10.031650 4.476096 5.699237 19 C 6.534172 2.338234 2.353951 4.884902 4.585342 20 C 7.419195 4.120244 2.364801 4.147675 4.721818 21 C 5.981922 3.896064 6.219364 4.233184 1.345668 22 C 1.722023 6.020371 10.184885 5.207173 5.909444 23 C 7.496814 3.593131 1.356263 5.004043 5.062254 24 C 3.993942 7.674183 11.209926 5.284521 6.660653 25 C 7.112898 5.476437 6.794092 4.067550 2.101486 26 C 4.713855 8.750127 12.504833 6.648904 7.775712 27 C 4.999120 8.130559 11.188109 5.024929 6.767188 28 C 6.090335 10.034508 13.626874 7.581689 8.802840 29 C 6.316120 9.497888 12.424741 6.200481 7.923058 30 C 6.787162 10.378518 13.598054 7.395092 8.875422 31 C 8.211040 11.771981 14.868826 8.622523 10.114905 32 H 2.762884 2.363587 6.090830 3.317694 4.149664 33 H 3.303779 3.915398 7.480813 2.613163 2.075410 34 H 3.432966 2.341354 6.385192 3.368507 2.062811 35 H 4.417077 4.982776 6.960906 2.563383 5.243890 36 H 4.789764 3.928609 5.472524 3.130998 5.233251 37 H 3.820527 4.620112 7.087897 3.869339 5.978445 38 H 5.250292 4.653850 6.455721 0.974522 2.467661 39 H 6.508679 4.509356 4.501082 2.340268 3.899094 40 H 6.926342 2.568701 2.614633 5.856467 5.286420 41 H 8.374593 5.202257 2.606136 4.761727 5.510632 42 H 5.884847 3.514943 6.221395 4.902001 2.134833 43 H 2.451305 6.821535 11.135378 6.250659 6.730831 44 H 8.047514 6.481979 7.318754 4.669470 3.141633 45 H 4.440337 8.706102 12.720339 7.132828 8.003620 46 H 4.941647 7.536409 10.286860 4.112365 6.135305 47 H 6.782424 10.878329 14.608201 8.613870 9.696207 48 H 7.139222 9.987058 12.563874 6.358528 8.240009 6 7 8 9 10 6 N 0.000000 7 N 5.141407 0.000000 8 N 6.994335 2.254514 0.000000 9 N 7.630809 10.770117 12.728856 0.000000 10 C 3.273124 3.028654 4.545321 10.461018 0.000000 11 C 2.508373 4.506415 5.994129 10.084052 1.572610 12 C 3.608723 2.450836 3.621673 10.485490 1.553844 13 C 4.719089 3.508605 4.501350 11.922018 1.543898 14 C 3.048882 5.454397 7.101540 10.145778 2.574930 15 C 1.296980 4.932978 6.525978 8.888904 2.581039 16 C 5.558550 4.400200 4.798858 13.003710 2.587700 17 C 5.559590 3.803849 4.840086 12.349553 2.560321 18 C 1.382985 6.043445 7.781950 6.869763 4.488712 19 C 6.889231 5.336903 5.381629 14.309256 3.880368 20 C 6.891596 4.842343 5.415322 13.708068 3.857819 21 C 6.086498 2.206048 1.325779 12.323279 3.636941 22 C 2.316048 6.520397 7.960519 7.772526 4.852563 23 C 7.437597 5.492595 5.644078 14.602550 4.341799 24 C 2.465883 6.765732 8.633493 5.395765 5.608749 25 C 6.445514 1.323977 1.357929 11.792577 4.186294 26 C 3.755223 7.930954 9.679865 4.829375 6.891486 27 C 2.853608 6.601033 8.654946 4.831338 5.691625 28 C 4.894746 8.799234 10.614053 3.506848 8.000124 29 C 4.240356 7.617488 9.685190 3.507503 6.989208 30 C 5.096546 8.665185 10.622913 2.585124 8.050002 31 C 6.491688 9.799713 11.762811 1.156852 9.370510 32 H 3.327598 5.027309 6.163634 10.955709 2.149884 33 H 2.980317 2.741676 4.156303 9.504498 2.164879 34 H 4.082958 3.318412 3.925055 11.150487 2.198180 35 H 2.844313 5.364610 7.248303 9.390129 2.860163 36 H 4.090348 5.600518 7.083502 11.125493 2.792558 37 H 3.259301 6.449776 8.051854 10.158893 3.518105 38 H 3.833854 1.971847 4.102421 9.811107 1.956521 39 H 5.352289 3.643112 5.054991 11.678974 2.727752 40 H 7.611549 6.168047 5.936425 15.132117 4.740576 41 H 7.634643 5.413350 6.001622 14.133918 4.724022 42 H 6.434064 3.234963 2.151276 12.921990 4.036181 43 H 3.358382 7.375450 8.693267 7.738336 5.868313 44 H 7.152579 2.103908 2.153178 11.959239 5.026345 45 H 4.113866 8.323357 9.910475 5.626947 7.170912 46 H 2.483013 5.882291 8.025276 5.644146 4.927402 47 H 5.856529 9.735860 11.469277 3.491572 8.971157 48 H 4.867982 7.768993 9.903144 3.492955 7.321235 11 12 13 14 15 11 C 0.000000 12 C 2.563051 0.000000 13 C 2.542151 2.550002 0.000000 14 C 1.539123 3.931322 3.095280 0.000000 15 C 1.512246 2.928505 3.900439 2.501617 0.000000 16 C 3.176405 3.132015 1.395559 3.840820 4.511397 17 C 3.587770 3.661020 1.399141 3.654573 4.951324 18 C 3.694449 4.487461 5.961795 4.306508 2.230708 19 C 4.454849 4.437115 2.456080 4.857064 5.847147 20 C 4.761635 4.831985 2.446535 4.704575 6.201281 21 C 4.949423 2.544948 3.692855 6.184379 5.465768 22 C 3.929690 4.616712 6.230750 4.777370 2.449437 23 C 5.083363 5.115046 2.798016 5.192725 6.548591 24 C 4.965235 5.616100 7.112903 5.365158 3.597499 25 C 5.704897 3.500561 4.340958 6.658064 6.190664 26 C 6.194038 6.745923 8.401784 6.641772 4.743700 27 C 5.258650 5.887937 7.154100 5.421506 4.144141 28 C 7.390841 7.881423 9.518044 7.722774 5.994424 29 C 6.623924 7.158597 8.432788 6.697950 5.531048 30 C 7.583367 8.069411 9.539470 7.754425 6.331555 31 C 8.958967 9.393129 10.844234 9.062336 7.742147 32 H 1.091334 2.840002 2.642860 2.146959 2.104110 33 H 2.801416 1.090265 3.482853 4.163346 2.588392 34 H 2.788757 1.087653 2.844196 4.266370 3.146965 35 H 2.177956 4.218759 3.570268 1.089116 2.774563 36 H 2.179321 4.271031 2.726627 1.091408 3.454641 37 H 2.166267 4.721906 4.032772 1.091956 2.718422 38 H 3.239852 2.427219 2.774928 3.808452 3.777880 39 H 3.784883 3.895675 2.135117 3.676432 4.992432 40 H 5.162196 5.120331 3.429880 5.628644 6.480887 41 H 5.641835 5.735177 3.428674 5.407788 7.057579 42 H 5.136842 2.883487 3.981149 6.455049 5.648923 43 H 4.960419 5.492677 7.227235 5.813316 3.506712 44 H 6.556940 4.483597 5.148751 7.383231 7.029606 45 H 6.375465 6.909320 8.654425 6.944840 4.871368 46 H 4.618512 5.306387 6.327052 4.669966 3.746862 47 H 8.324670 8.774423 10.493047 8.693693 6.886275 48 H 7.087894 7.595778 8.691762 7.026893 6.160272 16 17 18 19 20 16 C 0.000000 17 C 2.368518 0.000000 18 C 6.682807 6.886327 0.000000 19 C 1.385067 2.784711 8.040105 0.000000 20 C 2.755488 1.392978 8.216668 2.425272 0.000000 21 C 3.852989 4.378222 6.855938 4.631962 5.083608 22 C 6.684252 7.344531 1.372789 8.031383 8.604090 23 C 2.362355 2.383588 8.694387 1.384756 1.383823 24 C 7.970144 7.886240 1.474111 9.321687 9.251753 25 C 5.017488 4.472237 7.294235 5.717168 5.230072 26 C 9.174306 9.240323 2.513660 10.538943 10.601883 27 C 8.197626 7.698034 2.492605 9.503350 9.068794 28 C 10.381175 10.251265 3.785668 11.740291 11.627342 29 C 9.526071 8.880215 3.772755 10.817006 10.242814 30 C 10.547141 10.097500 4.284653 11.874796 11.472066 31 C 11.897562 11.324014 5.712915 13.212646 12.690893 32 H 2.755006 3.862201 4.311289 3.981043 4.829094 33 H 4.160100 4.514291 3.660832 5.495304 5.774401 34 H 2.920461 4.138996 4.814236 4.197749 5.138626 35 H 4.576453 3.870808 4.146859 5.591967 5.014651 36 H 3.377075 3.035213 5.373954 4.156585 3.871069 37 H 4.551315 4.654990 4.300506 5.509910 5.595778 38 H 4.066286 2.948239 4.991255 5.129213 4.272777 39 H 3.350550 1.081263 6.700955 3.865938 2.141699 40 H 2.152927 3.866379 8.679885 1.081729 3.409952 41 H 3.837672 2.163953 8.988023 3.400124 1.082240 42 H 3.768912 4.846455 7.125773 4.473250 5.428853 43 H 7.595901 8.379472 2.217169 8.930619 9.624477 44 H 5.911779 5.043650 8.000043 6.514471 5.715353 45 H 9.282205 9.615001 2.744410 10.647023 10.949292 46 H 7.455523 6.755251 2.686788 8.717450 8.114669 47 H 11.301930 11.273251 4.656692 12.668852 12.647501 48 H 9.876043 8.975517 4.638069 11.115575 10.307817 21 22 23 24 25 21 C 0.000000 22 C 6.899524 0.000000 23 C 5.169431 8.874786 0.000000 24 C 7.853376 2.540794 9.866889 0.000000 25 C 2.101071 7.699409 5.783007 7.990714 0.000000 26 C 8.889259 3.026336 11.161163 1.405483 9.100233 27 C 8.036117 3.784101 9.859301 1.404539 7.819827 28 C 9.932838 4.410663 12.281819 2.429668 9.931151 29 C 9.174913 4.965034 11.107317 2.429826 8.768176 30 C 10.069347 5.224864 12.265215 2.810642 9.785929 31 C 11.297097 6.628918 13.545313 4.238914 10.864353 32 H 5.001729 4.212348 4.846032 5.696618 6.107698 33 H 3.198842 3.860362 6.153497 4.693147 3.874045 34 H 2.650848 4.631390 5.130736 6.082156 4.152227 35 H 6.465005 4.911778 5.743441 4.957108 6.609635 36 H 6.226049 5.796431 4.335386 6.433968 6.691735 37 H 7.057939 4.633496 5.945454 5.364209 7.667320 38 H 3.717329 5.720691 5.174549 5.693395 3.198343 39 H 4.747441 7.349282 3.364500 7.534640 4.398006 40 H 5.143487 8.520262 2.160933 10.023960 6.461111 41 H 5.862869 9.478152 2.144395 9.929533 5.696884 42 H 1.078943 6.964193 5.241338 8.237706 3.157642 43 H 7.629528 1.078120 9.838452 2.947957 8.498174 44 H 3.143892 8.517905 6.397307 8.556196 1.079262 45 H 9.030660 2.727454 11.386365 2.165126 9.467996 46 H 7.449115 4.057676 8.973649 2.149191 7.125276 47 H 10.775991 5.065052 13.261924 3.409765 10.835188 48 H 9.508459 5.905276 11.276189 3.410017 8.877136 26 27 28 29 30 26 C 0.000000 27 C 2.414546 0.000000 28 C 1.385615 2.789717 0.000000 29 C 2.789270 1.387267 2.426566 0.000000 30 C 2.415186 2.415418 1.404341 1.402643 0.000000 31 C 3.720854 3.722085 2.454743 2.454453 1.428273 32 H 6.813338 6.164527 8.085899 7.545900 8.414132 33 H 5.771020 5.015173 6.878620 6.256313 7.095341 34 H 7.102820 6.558182 8.327437 7.867268 8.673188 35 H 6.296560 4.756558 7.243675 5.947779 7.100855 36 H 7.725436 6.421582 8.793876 7.668904 8.776431 37 H 6.524368 5.566524 7.626246 6.821619 7.763021 38 H 7.017200 5.366630 7.882478 6.450476 7.641807 39 H 8.920794 7.167321 9.825725 8.259220 9.537672 40 H 11.180358 10.314509 12.429517 11.654372 12.654667 41 H 11.306669 9.617590 12.261898 10.717378 12.000392 42 H 9.204548 8.580325 10.327226 9.773775 10.593861 43 H 2.916256 4.325198 4.251822 5.323727 5.300674 44 H 9.663537 8.237661 10.383634 9.066015 10.114758 45 H 1.082663 3.403218 2.127565 3.871802 3.388167 46 H 3.393544 1.081477 3.871178 2.142620 3.396234 47 H 2.144742 3.872465 1.082751 3.408053 2.159026 48 H 3.872153 2.146412 3.408251 1.082885 2.157292 31 32 33 34 35 31 C 0.000000 32 H 9.815461 0.000000 33 H 8.413474 3.264632 0.000000 34 H 10.035156 2.641908 1.772534 0.000000 35 H 8.344141 3.059143 4.286087 4.779043 0.000000 36 H 10.059802 2.491491 4.735025 4.561196 1.773368 37 H 9.073747 2.466541 4.860275 4.902407 1.771092 38 H 8.812516 4.056056 2.610176 3.477473 3.513244 39 H 10.696330 4.325890 4.558729 4.599360 3.576986 40 H 14.018554 4.505968 6.170676 4.678849 6.458513 41 H 13.158957 5.804228 6.625278 6.134656 5.570753 42 H 11.867004 4.962656 3.585104 2.553002 6.891912 43 H 6.633812 5.141224 4.701786 5.409559 5.965256 44 H 11.097265 7.042574 4.768308 5.203431 7.216337 45 H 4.580389 6.839557 5.954665 7.104944 6.759472 46 H 4.594379 5.612965 4.549519 6.075898 3.900181 47 H 2.677842 8.956557 7.754733 9.153801 8.261336 48 H 2.677608 8.077746 6.754621 8.400070 6.159458 36 37 38 39 40 36 H 0.000000 37 H 1.768443 0.000000 38 H 4.024651 4.838361 0.000000 39 H 3.195609 4.734081 2.461239 0.000000 40 H 4.955011 6.151130 6.105360 4.947603 0.000000 41 H 4.536751 6.299444 4.815306 2.487268 4.297992 42 H 6.479468 7.228557 4.541624 5.394004 4.771090 43 H 6.825750 5.589548 6.715625 8.407396 9.350011 44 H 7.390710 8.423489 3.728201 4.807811 7.292942 45 H 8.029059 6.738935 7.526611 9.407421 11.199012 46 H 5.601981 4.958800 4.476506 6.165416 9.582735 47 H 9.774515 8.538288 8.903970 10.875864 13.318739 48 H 7.918522 7.231677 6.547315 8.248278 12.011352 41 42 43 44 45 41 H 0.000000 42 H 6.297652 0.000000 43 H 10.518413 7.621662 0.000000 44 H 6.002280 4.171313 9.317653 0.000000 45 H 11.724985 9.223952 2.252175 10.112316 0.000000 46 H 8.614539 8.057652 4.804479 7.518483 4.298230 47 H 13.304844 11.122402 4.695027 11.294081 2.447316 48 H 10.680228 10.195635 6.343972 9.059451 4.954665 46 47 48 46 H 0.000000 47 H 4.953928 0.000000 48 H 2.470927 4.303615 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): 0.2702551 0.0616548 0.0586904 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 3073.4999948333 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-18923.chk" B after Tr= 0.000004 -0.000186 0.000046 Rot= 1.000000 -0.000147 -0.000014 0.000019 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= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 869. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1456 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 869. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3232 2909. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82258406 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.000005260 -0.000002754 0.000006914 2 9 0.000004474 0.000000380 -0.000007093 3 9 0.000022159 0.000002570 0.000005688 4 8 0.000003535 0.000002785 -0.000001736 5 7 0.000019833 -0.000017943 -0.000014176 6 7 0.000013065 0.000003089 -0.000022520 7 7 0.000006376 -0.000005491 0.000004377 8 7 -0.000019014 0.000003244 0.000006183 9 7 0.000020124 0.000008140 -0.000009179 10 6 -0.000010158 0.000012995 -0.000009186 11 6 0.000001730 -0.000015541 -0.000000087 12 6 -0.000009727 -0.000001155 0.000009262 13 6 0.000006165 0.000001198 0.000011959 14 6 -0.000000506 0.000006197 -0.000003229 15 6 -0.000011275 -0.000001748 0.000013629 16 6 -0.000011986 -0.000004061 0.000003229 17 6 -0.000000422 -0.000001436 -0.000000879 18 6 -0.000014478 -0.000006464 -0.000000401 19 6 0.000030388 0.000000910 0.000014838 20 6 0.000013284 0.000005554 0.000001512 21 6 -0.000008310 0.000020268 0.000000009 22 6 0.000009693 0.000003467 -0.000005429 23 6 -0.000041239 -0.000002819 -0.000017619 24 6 0.000002078 0.000004513 0.000003738 25 6 -0.000002841 -0.000004999 0.000018839 26 6 -0.000003372 -0.000007454 0.000010471 27 6 0.000002956 0.000000733 -0.000003998 28 6 0.000019719 0.000002064 0.000005173 29 6 -0.000005381 0.000004729 -0.000013900 30 6 -0.000001190 0.000001270 -0.000000043 31 6 -0.000027735 -0.000008530 0.000011839 32 1 -0.000003908 0.000006562 -0.000006706 33 1 -0.000000645 -0.000005080 -0.000002724 34 1 0.000002194 0.000001373 0.000002930 35 1 0.000000694 0.000000138 -0.000004117 36 1 0.000003322 0.000000472 0.000001464 37 1 0.000000040 0.000002424 0.000001346 38 1 -0.000003645 -0.000007251 0.000002524 39 1 -0.000003678 0.000000464 -0.000001751 40 1 -0.000004547 -0.000001211 -0.000002233 41 1 -0.000001986 0.000001374 -0.000001434 42 1 0.000005542 -0.000000284 -0.000001065 43 1 -0.000004988 -0.000005059 0.000000003 44 1 0.000001909 -0.000003202 0.000003329 45 1 0.000000410 0.000004064 -0.000008802 46 1 0.000000216 0.000000993 -0.000000737 47 1 -0.000002835 -0.000000559 -0.000002450 48 1 -0.000001302 0.000001069 0.000002237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041239 RMS 0.000009101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023064 RMS 0.000004786 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 -- 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 17 18 19 DE= -8.81D-08 DEPred=-4.89D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.54D-02 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00001 0.00210 0.00261 0.00456 0.00612 Eigenvalues --- 0.00757 0.00890 0.01321 0.01485 0.01530 Eigenvalues --- 0.01628 0.01762 0.01826 0.02032 0.02051 Eigenvalues --- 0.02109 0.02113 0.02138 0.02145 0.02153 Eigenvalues --- 0.02156 0.02164 0.02187 0.02194 0.02228 Eigenvalues --- 0.02242 0.02281 0.02284 0.02303 0.02363 Eigenvalues --- 0.02462 0.02471 0.02492 0.02906 0.03752 Eigenvalues --- 0.04745 0.04751 0.04954 0.05377 0.05502 Eigenvalues --- 0.05523 0.05646 0.05955 0.06025 0.06350 Eigenvalues --- 0.07495 0.08050 0.08839 0.09525 0.13107 Eigenvalues --- 0.15075 0.15876 0.15975 0.15982 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16020 Eigenvalues --- 0.16032 0.16077 0.16287 0.16748 0.17593 Eigenvalues --- 0.17817 0.19300 0.19596 0.21249 0.22114 Eigenvalues --- 0.22474 0.23123 0.23465 0.23736 0.24021 Eigenvalues --- 0.24217 0.24680 0.24866 0.24977 0.25051 Eigenvalues --- 0.25204 0.25547 0.25767 0.25825 0.26142 Eigenvalues --- 0.26806 0.27053 0.27417 0.28747 0.30619 Eigenvalues --- 0.31129 0.32144 0.33496 0.34245 0.34605 Eigenvalues --- 0.34722 0.34783 0.34882 0.35049 0.35286 Eigenvalues --- 0.35508 0.35634 0.35672 0.35722 0.35787 Eigenvalues --- 0.35830 0.35847 0.36134 0.36230 0.36626 Eigenvalues --- 0.37004 0.39157 0.41092 0.41506 0.41765 Eigenvalues --- 0.42621 0.42750 0.44295 0.45215 0.45727 Eigenvalues --- 0.46415 0.46943 0.47237 0.47404 0.47605 Eigenvalues --- 0.47699 0.48649 0.49014 0.50118 0.51073 Eigenvalues --- 0.52442 0.53122 0.54315 0.59980 0.61682 Eigenvalues --- 0.65111 0.85565 1.41214 Eigenvalue 1 is 5.65D-06 Eigenvector: D92 D91 D90 D89 D102 1 -0.50917 -0.50666 -0.48140 -0.47889 -0.05519 D86 D104 D4 D111 D88 1 -0.05487 -0.05271 0.04503 0.04036 -0.02828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.73971161D-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. Use linear search instead of GDIIS. RFO step: Lambda=-1.71671382D-08 EMin= 1.00000000D-04 Quartic linear search produced a step of 0.33827. Iteration 1 RMS(Cart)= 0.00152487 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33162 0.00001 -0.00002 0.00001 -0.00001 3.33161 R2 3.25415 -0.00000 0.00000 0.00001 0.00001 3.25416 R3 2.58000 -0.00001 -0.00001 -0.00001 -0.00002 2.57998 R4 2.56297 -0.00002 0.00001 -0.00004 -0.00003 2.56293 R5 2.68032 -0.00000 0.00001 -0.00000 0.00001 2.68033 R6 1.84158 -0.00001 -0.00000 -0.00001 -0.00001 1.84157 R7 2.57204 -0.00001 0.00001 -0.00001 -0.00000 2.57204 R8 2.75820 -0.00001 -0.00001 -0.00002 -0.00003 2.75817 R9 2.54294 0.00002 0.00000 0.00003 0.00003 2.54297 R10 2.45094 0.00002 -0.00000 0.00002 0.00001 2.45095 R11 2.61346 -0.00000 -0.00000 -0.00000 -0.00001 2.61346 R12 2.50195 0.00001 0.00001 0.00001 0.00002 2.50197 R13 2.50536 -0.00001 -0.00001 -0.00001 -0.00002 2.50534 R14 2.56611 0.00000 -0.00001 -0.00000 -0.00002 2.56610 R15 2.18613 0.00002 -0.00000 0.00001 0.00001 2.18614 R16 2.97180 0.00000 0.00000 0.00003 0.00003 2.97183 R17 2.93634 0.00000 0.00000 0.00001 0.00001 2.93635 R18 2.91754 -0.00001 0.00002 -0.00002 -0.00000 2.91754 R19 2.90852 -0.00001 0.00001 -0.00001 0.00000 2.90852 R20 2.85773 0.00000 0.00001 0.00000 0.00001 2.85774 R21 2.06232 -0.00000 -0.00000 -0.00001 -0.00001 2.06231 R22 2.06030 -0.00000 -0.00000 -0.00000 -0.00000 2.06030 R23 2.05537 0.00000 -0.00000 -0.00000 -0.00000 2.05536 R24 2.63722 -0.00001 0.00001 0.00000 0.00001 2.63724 R25 2.64399 0.00000 -0.00001 -0.00000 -0.00001 2.64398 R26 2.05813 0.00000 -0.00000 0.00000 -0.00000 2.05813 R27 2.06246 -0.00000 -0.00000 -0.00001 -0.00001 2.06245 R28 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06349 R29 2.61740 -0.00001 -0.00001 -0.00002 -0.00003 2.61737 R30 2.63235 -0.00001 0.00001 -0.00000 0.00000 2.63235 R31 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R32 2.59420 -0.00000 0.00001 -0.00000 0.00000 2.59420 R33 2.78567 0.00000 0.00002 0.00001 0.00003 2.78570 R34 2.61681 0.00002 0.00001 0.00003 0.00004 2.61685 R35 2.04417 0.00000 0.00000 0.00000 0.00000 2.04417 R36 2.61505 0.00001 -0.00001 0.00000 -0.00001 2.61504 R37 2.04514 0.00000 0.00000 0.00000 0.00001 2.04514 R38 2.03891 -0.00001 -0.00000 -0.00001 -0.00001 2.03890 R39 2.03735 -0.00000 -0.00001 -0.00000 -0.00001 2.03734 R40 2.65598 0.00001 0.00001 0.00000 0.00001 2.65599 R41 2.65419 0.00000 0.00001 0.00001 0.00002 2.65422 R42 2.03951 -0.00000 -0.00000 -0.00000 -0.00000 2.03951 R43 2.61843 0.00001 -0.00001 0.00001 -0.00000 2.61843 R44 2.04594 -0.00001 0.00000 -0.00001 -0.00001 2.04592 R45 2.62156 -0.00000 -0.00000 -0.00001 -0.00001 2.62155 R46 2.04370 -0.00000 -0.00001 -0.00000 -0.00001 2.04369 R47 2.65382 0.00000 0.00001 0.00001 0.00001 2.65384 R48 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R49 2.65061 0.00001 -0.00001 0.00001 0.00000 2.65061 R50 2.04636 -0.00000 0.00000 -0.00000 0.00000 2.04636 R51 2.69904 -0.00001 -0.00000 -0.00001 -0.00001 2.69903 A1 1.55863 -0.00000 -0.00000 -0.00000 -0.00000 1.55863 A2 1.88962 -0.00001 0.00000 -0.00002 -0.00001 1.88961 A3 2.10522 0.00000 -0.00001 0.00000 -0.00001 2.10522 A4 1.90551 -0.00001 -0.00000 -0.00001 -0.00001 1.90550 A5 2.27245 0.00000 0.00001 0.00001 0.00002 2.27246 A6 1.96604 -0.00001 0.00001 -0.00002 -0.00001 1.96603 A7 1.79772 -0.00000 -0.00001 -0.00002 -0.00002 1.79769 A8 1.79851 -0.00002 0.00000 -0.00003 -0.00002 1.79849 A9 1.87104 0.00000 -0.00001 0.00001 -0.00000 1.87103 A10 1.90237 0.00000 -0.00001 0.00000 -0.00000 1.90237 A11 1.92553 -0.00000 0.00000 0.00001 0.00001 1.92555 A12 1.92208 -0.00000 0.00000 -0.00002 -0.00001 1.92207 A13 1.90783 -0.00000 -0.00000 -0.00001 -0.00001 1.90782 A14 1.93397 0.00000 0.00001 0.00001 0.00002 1.93399 A15 1.94917 0.00001 0.00000 0.00002 0.00002 1.94919 A16 1.98214 -0.00000 -0.00000 -0.00001 -0.00001 1.98213 A17 1.85362 -0.00001 0.00000 -0.00004 -0.00004 1.85358 A18 1.92219 -0.00001 -0.00000 -0.00001 -0.00001 1.92217 A19 1.88853 0.00000 0.00001 0.00002 0.00003 1.88856 A20 1.86254 0.00000 -0.00001 0.00003 0.00002 1.86257 A21 1.96119 -0.00000 0.00000 -0.00002 -0.00001 1.96117 A22 1.88654 0.00000 0.00001 0.00001 0.00002 1.88656 A23 1.87197 -0.00000 -0.00000 0.00001 0.00001 1.87197 A24 1.89633 -0.00000 -0.00002 -0.00004 -0.00006 1.89627 A25 1.94470 0.00000 0.00000 0.00004 0.00004 1.94474 A26 1.90155 -0.00000 0.00001 0.00000 0.00001 1.90156 A27 2.15175 -0.00000 -0.00001 -0.00001 -0.00002 2.15173 A28 2.10886 0.00000 0.00000 0.00000 0.00001 2.10887 A29 2.02253 0.00000 0.00001 0.00001 0.00001 2.02254 A30 1.93316 0.00000 -0.00001 0.00001 0.00001 1.93316 A31 1.93266 -0.00000 -0.00000 0.00000 -0.00000 1.93266 A32 1.91411 -0.00001 -0.00000 -0.00003 -0.00003 1.91408 A33 1.89952 -0.00000 0.00000 0.00001 0.00001 1.89953 A34 1.89524 0.00000 0.00001 0.00001 0.00002 1.89526 A35 1.88818 0.00000 0.00000 -0.00000 -0.00000 1.88817 A36 1.97693 0.00000 0.00000 0.00001 0.00001 1.97694 A37 2.10107 0.00001 0.00000 0.00004 0.00004 2.10111 A38 2.20454 -0.00001 -0.00000 -0.00005 -0.00005 2.20449 A39 2.08500 -0.00001 0.00000 -0.00001 -0.00001 2.08499 A40 2.03255 0.00001 0.00001 0.00002 0.00003 2.03258 A41 2.16563 -0.00000 -0.00001 -0.00001 -0.00001 2.16562 A42 2.13596 -0.00000 -0.00000 0.00000 -0.00000 2.13595 A43 2.06381 0.00000 -0.00002 0.00001 -0.00001 2.06380 A44 2.08338 -0.00000 0.00002 -0.00001 0.00001 2.08339 A45 1.99616 0.00001 -0.00002 0.00002 0.00000 1.99616 A46 2.08205 0.00000 -0.00001 0.00001 0.00000 2.08205 A47 2.20497 -0.00001 0.00002 -0.00003 -0.00001 2.20497 A48 2.04299 0.00000 -0.00000 0.00001 0.00001 2.04300 A49 2.11310 0.00000 0.00001 0.00002 0.00003 2.11314 A50 2.12709 -0.00001 -0.00001 -0.00004 -0.00004 2.12705 A51 2.06425 -0.00000 -0.00001 0.00000 -0.00000 2.06425 A52 2.11890 0.00000 0.00001 0.00001 0.00002 2.11892 A53 2.10003 -0.00000 -0.00000 -0.00001 -0.00002 2.10002 A54 1.92620 0.00001 0.00000 0.00002 0.00002 1.92622 A55 2.14719 -0.00001 0.00001 -0.00002 -0.00001 2.14718 A56 2.20978 -0.00000 -0.00001 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D99 -0.00263 0.00000 0.00001 0.00001 0.00002 -0.00261 D100 3.13854 -0.00000 0.00000 -0.00001 -0.00001 3.13853 D101 -3.13778 -0.00000 -0.00014 -0.00003 -0.00017 -3.13795 D102 0.00924 -0.00000 -0.00029 -0.00007 -0.00036 0.00888 D103 0.00286 0.00000 -0.00013 -0.00000 -0.00013 0.00272 D104 -3.13331 -0.00000 -0.00028 -0.00004 -0.00032 -3.13363 D105 3.13846 0.00000 0.00012 0.00003 0.00015 3.13861 D106 -0.00219 0.00000 0.00008 0.00001 0.00009 -0.00210 D107 -0.00219 -0.00000 0.00011 0.00001 0.00011 -0.00208 D108 3.14034 -0.00000 0.00007 -0.00002 0.00005 3.14039 D109 -0.00158 -0.00000 0.00007 -0.00001 0.00006 -0.00152 D110 -3.14051 -0.00000 -0.00002 -0.00000 -0.00002 -3.14053 D111 3.13469 0.00000 0.00021 0.00003 0.00024 3.13493 D112 -0.00424 0.00000 0.00012 0.00003 0.00016 -0.00408 D113 0.00027 0.00000 -0.00003 0.00000 -0.00003 0.00024 D114 -3.14035 -0.00000 -0.00004 -0.00001 -0.00005 -3.14040 D115 3.14091 0.00000 0.00001 0.00002 0.00004 3.14095 D116 0.00029 0.00000 0.00000 0.00001 0.00002 0.00031 D117 -0.00040 0.00000 0.00002 0.00001 0.00003 -0.00037 D118 3.14134 0.00000 -0.00002 0.00002 0.00001 3.14135 D119 3.13853 0.00000 0.00011 0.00001 0.00011 3.13864 D120 -0.00292 0.00000 0.00007 0.00002 0.00009 -0.00283 D121 0.00106 -0.00000 -0.00004 -0.00001 -0.00005 0.00101 D122 -3.14069 -0.00000 -0.00000 -0.00002 -0.00002 -3.14071 D123 -3.14151 0.00000 -0.00003 0.00000 -0.00003 -3.14153 D124 -0.00007 -0.00000 0.00001 -0.00001 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009992 0.001800 NO RMS Displacement 0.001525 0.001200 NO Predicted change in Energy=-2.946939D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746977 -1.712372 2.551865 2 9 0 -3.577172 -1.136885 1.754323 3 9 0 -7.063172 -1.199611 -1.385562 4 8 0 -0.921466 0.295808 -1.310980 5 7 0 -2.136124 2.080332 0.706447 6 7 0 1.560445 -1.013839 0.217893 7 7 0 -1.824083 2.806693 -0.401494 8 7 0 -3.448448 3.836263 0.775100 9 7 0 8.711019 0.922000 -1.612599 10 6 0 -1.587827 -0.203274 -0.162653 11 6 0 -0.888551 -1.556155 0.229618 12 6 0 -1.445677 0.826561 0.992196 13 6 0 -3.075088 -0.470385 -0.479388 14 6 0 -0.809714 -2.522862 -0.965439 15 6 0 0.481868 -1.373031 0.842252 16 6 0 -3.991547 -0.921813 0.471360 17 6 0 -3.579019 -0.278106 -1.770382 18 6 0 2.666197 -0.969690 1.047352 19 6 0 -5.326860 -1.174094 0.203665 20 6 0 -4.912759 -0.516697 -2.093799 21 6 0 -3.106319 2.713318 1.391220 22 6 0 2.410879 -1.316960 2.350721 23 6 0 -5.760272 -0.960994 -1.094159 24 6 0 3.970804 -0.569927 0.489466 25 6 0 -2.640419 3.845568 -0.316207 26 6 0 5.142113 -0.594564 1.265886 27 6 0 4.062775 -0.150758 -0.847920 28 6 0 6.361830 -0.212253 0.731049 29 6 0 5.278703 0.233498 -1.394146 30 6 0 6.439504 0.206219 -0.607250 31 6 0 7.694373 0.601559 -1.163086 32 1 0 -1.516793 -2.012501 0.996467 33 1 0 -0.387491 1.047479 1.134008 34 1 0 -1.853347 0.438581 1.922929 35 1 0 -0.172551 -2.116240 -1.749564 36 1 0 -1.802686 -2.707922 -1.378864 37 1 0 -0.393192 -3.477921 -0.638735 38 1 0 -1.091734 1.253466 -1.370850 39 1 0 -2.899032 0.060085 -2.540040 40 1 0 -5.995856 -1.521577 0.979448 41 1 0 -5.285562 -0.363657 -3.098212 42 1 0 -3.520213 2.332794 2.312091 43 1 0 3.088156 -1.362246 3.188322 44 1 0 -2.647114 4.627459 -1.060118 45 1 0 5.108554 -0.919293 2.298151 46 1 0 3.167847 -0.129042 -1.454727 47 1 0 7.255586 -0.237641 1.341708 48 1 0 5.334060 0.555444 -2.426583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434582 0.000000 3 F 8.761545 4.692015 0.000000 4 O 4.662409 4.301333 6.321581 0.000000 5 N 5.109055 3.677655 6.277763 2.954645 0.000000 6 N 2.568483 5.363848 8.773388 3.195702 4.845328 7 N 5.979517 4.824176 6.668351 2.818941 1.361067 8 N 7.179543 5.070272 6.564657 4.824126 2.193217 9 N 9.365289 12.906386 15.917847 9.657528 11.152588 10 C 3.885523 2.916148 5.698034 1.418370 2.504161 11 C 2.844677 3.119166 6.392329 2.409210 3.873995 12 C 3.699524 2.996536 6.427701 2.420974 1.459558 13 C 5.033805 2.384486 4.154243 2.432424 2.965470 14 C 3.930854 4.120298 6.405718 2.841969 5.073851 15 C 1.763012 4.166946 7.868980 3.064437 4.335670 16 C 5.235178 1.365268 3.600028 3.752963 3.537051 17 C 6.281176 3.627815 3.624442 2.757356 3.711987 18 C 2.549224 6.285492 10.031577 4.475995 5.699222 19 C 6.534162 2.338233 2.353948 4.884901 4.585288 20 C 7.419194 4.120251 2.364793 4.147698 4.721826 21 C 5.981782 3.895845 6.219181 4.233182 1.345684 22 C 1.722028 6.020371 10.184852 5.207072 5.909354 23 C 7.496822 3.593148 1.356245 5.004059 5.062241 24 C 3.993962 7.674193 11.209855 5.284449 6.660745 25 C 7.112733 5.476261 6.793975 4.067575 2.101474 26 C 4.713858 8.749777 12.504608 6.648307 7.774366 27 C 4.999170 8.130984 11.188201 5.025585 6.769060 28 C 6.090346 10.034231 13.626650 7.581188 8.801806 29 C 6.316166 9.498280 12.424804 6.201040 7.924832 30 C 6.787184 10.378572 13.597955 7.395076 8.875782 31 C 8.211057 11.772050 14.868719 8.622530 10.115364 32 H 2.762968 2.363516 6.090744 3.317682 4.149574 33 H 3.303652 3.915392 7.480799 2.613064 2.075406 34 H 3.432760 2.341387 6.385300 3.368524 2.062798 35 H 4.417118 4.982750 6.960844 2.563436 5.243932 36 H 4.789836 3.928589 5.472454 3.131062 5.233266 37 H 3.820612 4.620054 7.087812 3.869369 5.978420 38 H 5.250213 4.653803 6.455685 0.974517 2.467715 39 H 6.508646 4.509341 4.501078 2.340283 3.899115 40 H 6.926376 2.568745 2.614593 5.856482 5.286379 41 H 8.374600 5.202266 2.606125 4.761768 5.510669 42 H 5.884706 3.514687 6.221179 4.901983 2.134838 43 H 2.451283 6.821564 11.135364 6.250595 6.730836 44 H 8.047343 6.481801 7.318621 4.669475 3.141610 45 H 4.440350 8.705454 12.720032 7.131861 8.001040 46 H 4.941693 7.537177 10.287111 4.113836 6.138740 47 H 6.782426 10.877845 14.607881 8.613100 9.694368 48 H 7.139276 9.987692 12.564047 6.359527 8.242864 6 7 8 9 10 6 N 0.000000 7 N 5.141512 0.000000 8 N 6.994497 2.254539 0.000000 9 N 7.630785 10.770665 12.729755 0.000000 10 C 3.273140 3.028658 4.545235 10.461109 0.000000 11 C 2.508351 4.506436 5.994064 10.083985 1.572625 12 C 3.608794 2.450813 3.621675 10.485826 1.553848 13 C 4.719079 3.508607 4.501151 11.922047 1.543896 14 C 3.048784 5.454461 7.101470 10.145455 2.574959 15 C 1.296986 4.932992 6.525997 8.888891 2.581046 16 C 5.558537 4.400174 4.798594 13.003758 2.587690 17 C 5.559553 3.803898 4.839893 12.349501 2.560319 18 C 1.382981 6.043413 7.782042 6.869768 4.488677 19 C 6.889184 5.336883 5.381324 14.309244 3.880341 20 C 6.891549 4.842390 5.415077 13.707981 3.857815 21 C 6.086632 2.206053 1.325769 12.324010 3.636874 22 C 2.316048 6.520285 7.960528 7.772555 4.852525 23 C 7.437551 5.492616 5.643788 14.602489 4.341790 24 C 2.465895 6.765803 8.633736 5.395754 5.608749 25 C 6.445646 1.323985 1.357921 11.793346 4.186245 26 C 3.755319 7.929476 9.678369 4.829362 6.891003 27 C 2.853511 6.603099 8.657309 4.831326 5.692245 28 C 4.894810 8.798061 10.612916 3.506837 7.999740 29 C 4.240278 7.619467 9.687555 3.507499 6.989748 30 C 5.096530 8.665546 10.623545 2.585121 8.050056 31 C 6.491662 9.800186 11.763602 1.156855 9.370584 32 H 3.327597 5.027261 6.163468 10.955668 2.149862 33 H 2.980395 2.741605 4.156391 9.504866 2.164837 34 H 4.082970 3.318396 3.925061 11.150761 2.198211 35 H 2.844196 5.364711 7.248291 9.389754 2.860197 36 H 4.090257 5.600597 7.083393 11.125150 2.792596 37 H 3.259173 6.449815 8.051758 10.158462 3.518113 38 H 3.833905 1.971928 4.102443 9.811334 1.956512 39 H 5.352237 3.643179 5.054852 11.678884 2.727743 40 H 7.611534 6.168031 5.936118 15.132150 4.740574 41 H 7.634599 5.413432 6.001406 14.133798 4.724032 42 H 6.434183 3.234962 2.151258 12.922715 4.036102 43 H 3.358384 7.375428 8.693407 7.738424 5.868311 44 H 7.152700 2.103890 2.153172 11.960052 5.026282 45 H 4.114060 8.320608 9.907436 5.626907 7.170060 46 H 2.482794 5.886189 8.029392 5.644144 4.928631 47 H 5.856626 9.733813 11.467086 3.491559 8.970520 48 H 4.867860 7.772266 9.906916 3.492962 7.322127 11 12 13 14 15 11 C 0.000000 12 C 2.563055 0.000000 13 C 2.542150 2.550021 0.000000 14 C 1.539123 3.931339 3.095291 0.000000 15 C 1.512251 2.928501 3.900440 2.501609 0.000000 16 C 3.176384 3.132018 1.395566 3.840808 4.511385 17 C 3.587760 3.661048 1.399137 3.654574 4.951314 18 C 3.694436 4.487435 5.961760 4.306464 2.230704 19 C 4.454799 4.437114 2.456063 4.857014 5.847109 20 C 4.761617 4.832015 2.446530 4.704559 6.201267 21 C 4.949365 2.544956 3.692712 6.184321 5.465775 22 C 3.929699 4.616633 6.230733 4.777379 2.449430 23 C 5.083332 5.115071 2.798009 5.192689 6.548570 24 C 4.965229 5.616154 7.112888 5.365078 3.597515 25 C 5.704873 3.500532 4.340854 6.658069 6.190676 26 C 6.194143 6.744886 8.401416 6.642394 4.743771 27 C 5.258504 5.889332 7.154514 5.420503 4.144096 28 C 7.390909 7.880642 9.517731 7.723215 5.994475 29 C 6.623782 7.159864 8.433152 6.697025 5.531007 30 C 7.583317 8.069643 9.539476 7.754183 6.331549 31 C 8.958902 9.393422 10.844251 9.062040 7.742132 32 H 1.091328 2.839956 2.642830 2.146976 2.104127 33 H 2.801409 1.090263 3.482834 4.163326 2.588392 34 H 2.788746 1.087652 2.844292 4.266379 3.146907 35 H 2.177961 4.218788 3.570280 1.089115 2.774552 36 H 2.179317 4.271059 2.726652 1.091403 3.454631 37 H 2.166241 4.721888 4.032769 1.091954 2.718385 38 H 3.239868 2.427243 2.774898 3.808484 3.777900 39 H 3.784874 3.895692 2.135107 3.676443 4.992415 40 H 5.162171 5.120355 3.429883 5.628608 6.480879 41 H 5.641827 5.735222 3.428678 5.407781 7.057573 42 H 5.136756 2.883498 3.980993 6.454952 5.648913 43 H 4.960417 5.492677 7.227246 5.813275 3.506694 44 H 6.556908 4.483555 5.148633 7.383231 7.029610 45 H 6.375711 6.907350 8.653799 6.946104 4.871524 46 H 4.618228 5.308976 6.327878 4.668059 3.746746 47 H 8.324793 8.773065 10.492539 8.694494 6.886350 48 H 7.087674 7.597788 8.692390 7.025444 6.160200 16 17 18 19 20 16 C 0.000000 17 C 2.368531 0.000000 18 C 6.682784 6.886263 0.000000 19 C 1.385051 2.784708 8.040058 0.000000 20 C 2.755502 1.392978 8.216605 2.425281 0.000000 21 C 3.852785 4.378104 6.856000 4.631745 5.083462 22 C 6.684250 7.344493 1.372791 8.031368 8.604061 23 C 2.362365 2.383585 8.694338 1.384776 1.383820 24 C 7.970143 7.886184 1.474126 9.321655 9.251691 25 C 5.017343 4.472167 7.294256 5.717013 5.229983 26 C 9.173991 9.239978 2.513690 10.538669 10.601604 27 C 8.197996 7.698323 2.492616 9.503594 9.068978 28 C 10.380912 10.250950 3.785693 11.740049 11.627073 29 C 9.526405 8.880458 3.772766 10.817222 10.242960 30 C 10.547165 10.097438 4.284661 11.874770 11.471980 31 C 11.897596 11.323956 5.712916 13.212624 12.690804 32 H 2.754949 3.862169 4.311316 3.980963 4.829054 33 H 4.160100 4.514255 3.660805 5.495296 5.774377 34 H 2.920552 4.139097 4.814160 4.197843 5.138742 35 H 4.576449 3.870812 4.146782 5.591926 5.014639 36 H 3.377073 3.035234 5.373908 4.156540 3.871066 37 H 4.551281 4.654990 4.300461 5.509840 5.595762 38 H 4.066262 2.948207 4.991208 5.129174 4.272747 39 H 3.350558 1.081262 6.700865 3.865935 2.141706 40 H 2.152934 3.866379 8.679882 1.081731 3.409946 41 H 3.837689 2.163965 8.987961 3.400133 1.082242 42 H 3.768675 4.846322 7.125843 4.472996 5.428688 43 H 7.595924 8.379459 2.217184 8.930626 9.624470 44 H 5.911627 5.043559 8.000048 6.514307 5.715241 45 H 9.281649 9.614468 2.744476 10.646580 10.948883 46 H 7.456220 6.755891 2.686772 8.717938 8.115103 47 H 11.301486 11.272772 4.656719 12.668465 12.647102 48 H 9.876603 8.975989 4.638076 11.115966 10.308129 21 22 23 24 25 21 C 0.000000 22 C 6.899511 0.000000 23 C 5.169250 8.874774 0.000000 24 C 7.853568 2.540806 9.866845 0.000000 25 C 2.101038 7.699338 5.782882 7.990867 0.000000 26 C 8.887880 3.026278 11.160917 1.405489 9.098658 27 C 8.038196 3.784190 9.859481 1.404550 7.822157 28 C 9.931800 4.410638 12.281586 2.429671 9.929911 29 C 9.176948 4.965114 11.107465 2.429832 8.770490 30 C 10.069865 5.224891 12.265154 2.810635 9.786448 31 C 11.297741 6.628941 13.545249 4.238900 10.865022 32 H 5.001579 4.212409 4.845977 5.696648 6.107587 33 H 3.198938 3.860290 6.153491 4.693205 3.874029 34 H 2.650865 4.631258 5.130857 6.082157 4.152201 35 H 6.464994 4.911752 5.743411 4.956988 6.609692 36 H 6.225967 5.796440 4.335354 6.433884 6.691731 37 H 7.057848 4.633510 5.945408 5.364115 7.667303 38 H 3.717358 5.720619 5.174518 5.693402 3.198388 39 H 4.747359 7.349215 3.364500 7.534552 4.397976 40 H 5.143279 8.520297 2.160926 10.023973 6.460954 41 H 5.862754 9.478126 2.144386 9.929466 5.696834 42 H 1.078939 6.964198 5.241129 8.237906 3.157605 43 H 7.629634 1.078115 9.838462 2.947993 8.498213 44 H 3.143861 8.517818 6.397164 8.556335 1.079260 45 H 9.027875 2.727334 11.385995 2.165150 9.464954 46 H 7.452758 4.057781 8.974044 2.149187 7.129496 47 H 10.774028 5.064999 13.261569 3.409768 10.832921 48 H 9.511679 5.905380 11.276485 3.410024 8.880929 26 27 28 29 30 26 C 0.000000 27 C 2.414562 0.000000 28 C 1.385613 2.789727 0.000000 29 C 2.789285 1.387262 2.426584 0.000000 30 C 2.415185 2.415408 1.404349 1.402643 0.000000 31 C 3.720840 3.722070 2.454732 2.454448 1.428266 32 H 6.813528 6.164368 8.086040 7.545748 8.414113 33 H 5.769768 5.016840 6.877692 6.257786 7.095602 34 H 7.101798 6.559377 8.326662 7.868366 8.673360 35 H 6.297150 4.755426 7.244084 5.946744 7.100562 36 H 7.726009 6.420641 8.794284 7.668003 8.776178 37 H 6.525406 5.565017 7.627006 6.820239 7.762706 38 H 7.016298 5.367892 7.881747 6.451616 7.641948 39 H 8.920407 7.167600 9.825364 8.259450 9.537573 40 H 11.180150 10.314770 12.429338 11.654610 12.654686 41 H 11.306417 9.617721 12.261644 10.717469 12.000285 42 H 9.203253 8.582273 10.326265 9.775693 10.594378 43 H 2.916133 4.325371 4.251778 5.323900 5.300753 44 H 9.661877 8.240085 10.382301 9.068465 10.115290 45 H 1.082657 3.403243 2.127537 3.871812 3.388150 46 H 3.393549 1.081473 3.871185 2.142620 3.396227 47 H 2.144740 3.872474 1.082750 3.408068 2.159036 48 H 3.872169 2.146406 3.408271 1.082885 2.157299 31 32 33 34 35 31 C 0.000000 32 H 9.815424 0.000000 33 H 8.413799 3.264616 0.000000 34 H 10.035387 2.641856 1.772536 0.000000 35 H 8.343793 3.059156 4.286059 4.779057 0.000000 36 H 10.059491 2.491493 4.735011 4.561237 1.773372 37 H 9.073356 2.466540 4.860236 4.902363 1.771101 38 H 8.812708 4.056033 2.610115 3.477509 3.513294 39 H 10.696234 4.325861 4.558663 4.599435 3.577001 40 H 14.018578 4.505919 6.170712 4.678970 6.458484 41 H 13.158840 5.804197 6.625261 6.134782 5.570752 42 H 11.867644 4.962474 3.585228 2.553025 6.891864 43 H 6.633891 5.141267 4.701820 5.409496 5.965186 44 H 11.097965 7.042459 4.768264 5.203396 7.216389 45 H 4.580350 6.839935 5.952305 7.103005 6.760677 46 H 4.594373 5.612631 4.552602 6.078087 3.897967 47 H 2.677832 8.956782 7.753148 9.152472 8.262101 48 H 2.677616 8.077487 6.756926 8.401828 6.157841 36 37 38 39 40 36 H 0.000000 37 H 1.768436 0.000000 38 H 4.024687 4.838385 0.000000 39 H 3.195648 4.734098 2.461197 0.000000 40 H 4.954970 6.151069 6.105340 4.947602 0.000000 41 H 4.536757 6.299441 4.815295 2.487295 4.297978 42 H 6.479341 7.228419 4.541642 5.393908 4.770840 43 H 6.825714 5.589475 6.715615 8.407353 9.350069 44 H 7.390701 8.423474 3.728215 4.807758 7.292773 45 H 8.030247 6.741000 7.525026 9.406844 11.198645 46 H 5.600230 4.955989 4.479107 6.166093 9.583205 47 H 9.775279 8.539635 8.902759 10.875333 13.318424 48 H 7.917096 7.229511 6.549247 8.248761 12.011746 41 42 43 44 45 41 H 0.000000 42 H 6.297514 0.000000 43 H 10.518406 7.621788 0.000000 44 H 6.002206 4.171280 9.317678 0.000000 45 H 11.724637 9.221274 2.251804 10.109145 0.000000 46 H 8.614884 8.061000 4.804691 7.522885 4.298248 47 H 13.304479 11.120550 4.694911 11.291653 2.447280 48 H 10.680459 10.198635 6.344192 9.063535 4.954675 46 47 48 46 H 0.000000 47 H 4.953932 0.000000 48 H 2.470931 4.303633 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): 0.2702563 0.0616517 0.0586922 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 3073.5002624116 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.05D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000000 -0.000061 0.000009 Rot= 1.000000 -0.000043 -0.000005 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= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1636 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1647 1442. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82258410 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000008058 -0.000004847 0.000005077 2 9 0.000003316 -0.000000883 -0.000002238 3 9 0.000012206 0.000001973 0.000003121 4 8 -0.000001310 0.000000891 0.000001328 5 7 0.000010851 -0.000003206 -0.000007942 6 7 0.000008436 0.000002940 -0.000014372 7 7 -0.000003170 0.000003265 0.000012290 8 7 -0.000005972 0.000008223 0.000009536 9 7 0.000014816 0.000005924 -0.000006579 10 6 -0.000007278 0.000003527 -0.000008614 11 6 0.000002240 -0.000005628 0.000000018 12 6 -0.000005184 -0.000005570 0.000006113 13 6 0.000007934 0.000001303 0.000015060 14 6 -0.000001320 0.000007860 0.000002909 15 6 -0.000011463 0.000000382 0.000003373 16 6 -0.000002254 -0.000000712 -0.000004690 17 6 0.000001267 0.000000129 0.000000505 18 6 -0.000001054 -0.000004016 0.000000437 19 6 0.000012118 0.000001143 0.000002822 20 6 0.000009371 0.000004572 -0.000001174 21 6 -0.000004830 -0.000000754 0.000001596 22 6 0.000001578 0.000002611 -0.000006415 23 6 -0.000025354 -0.000004710 -0.000002947 24 6 -0.000003621 0.000000997 0.000000034 25 6 -0.000000030 -0.000005573 -0.000005874 26 6 -0.000004924 -0.000002956 0.000005316 27 6 0.000001664 -0.000004034 0.000006773 28 6 0.000014535 0.000003226 -0.000002715 29 6 -0.000002285 0.000004643 -0.000011777 30 6 0.000000830 -0.000000334 0.000004279 31 6 -0.000018778 -0.000003936 0.000006433 32 1 -0.000002869 0.000001575 -0.000004521 33 1 -0.000000340 -0.000001750 0.000000888 34 1 0.000001255 -0.000001274 0.000002140 35 1 0.000000671 -0.000000403 -0.000003933 36 1 0.000000685 0.000000521 -0.000000406 37 1 0.000001455 0.000000355 -0.000001119 38 1 -0.000002191 -0.000004285 0.000001879 39 1 -0.000004253 0.000000352 -0.000003108 40 1 -0.000001645 -0.000001165 -0.000000938 41 1 0.000000210 0.000001768 -0.000000347 42 1 0.000003721 -0.000002901 0.000000770 43 1 -0.000004757 -0.000003361 0.000001215 44 1 0.000000675 -0.000000224 0.000003254 45 1 0.000000744 0.000001841 -0.000005911 46 1 -0.000000859 0.000001971 -0.000002079 47 1 -0.000002499 -0.000000508 -0.000002275 48 1 -0.000000394 0.000001039 0.000002806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025354 RMS 0.000005636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016787 RMS 0.000002904 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 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 17 18 19 20 DE= -4.18D-08 DEPred=-2.95D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.29D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00000 0.00127 0.00258 0.00434 0.00576 Eigenvalues --- 0.00747 0.00889 0.01323 0.01489 0.01504 Eigenvalues --- 0.01627 0.01759 0.01839 0.02024 0.02050 Eigenvalues --- 0.02107 0.02112 0.02134 0.02151 0.02153 Eigenvalues --- 0.02155 0.02164 0.02187 0.02192 0.02227 Eigenvalues --- 0.02241 0.02281 0.02284 0.02301 0.02357 Eigenvalues --- 0.02437 0.02471 0.02896 0.03059 0.03751 Eigenvalues --- 0.04740 0.04890 0.04987 0.05381 0.05491 Eigenvalues --- 0.05546 0.05645 0.05884 0.06036 0.06361 Eigenvalues --- 0.07431 0.08025 0.08854 0.09511 0.12917 Eigenvalues --- 0.15108 0.15597 0.15950 0.15983 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16009 0.16019 Eigenvalues --- 0.16027 0.16039 0.16187 0.16734 0.17528 Eigenvalues --- 0.17819 0.19256 0.19384 0.21100 0.22085 Eigenvalues --- 0.22460 0.22867 0.23144 0.23656 0.24018 Eigenvalues --- 0.24064 0.24543 0.24863 0.24931 0.25010 Eigenvalues --- 0.25123 0.25524 0.25626 0.25784 0.26298 Eigenvalues --- 0.26690 0.27067 0.27471 0.28821 0.30661 Eigenvalues --- 0.31218 0.31886 0.33039 0.34326 0.34606 Eigenvalues --- 0.34725 0.34755 0.34885 0.35034 0.35283 Eigenvalues --- 0.35448 0.35633 0.35664 0.35718 0.35763 Eigenvalues --- 0.35789 0.35832 0.36122 0.36212 0.36437 Eigenvalues --- 0.36997 0.39377 0.41086 0.41240 0.41598 Eigenvalues --- 0.42409 0.42745 0.44103 0.45227 0.45715 Eigenvalues --- 0.45968 0.46597 0.46931 0.47382 0.47570 Eigenvalues --- 0.47577 0.48110 0.48732 0.50069 0.50850 Eigenvalues --- 0.51775 0.53027 0.54218 0.57012 0.61248 Eigenvalues --- 0.64021 0.84105 1.35823 Eigenvalue 1 is 1.54D-06 Eigenvector: D92 D91 D90 D89 D102 1 0.50894 0.50618 0.48050 0.47774 0.05582 D86 D104 D4 D111 D88 1 0.05569 0.05310 -0.04508 -0.04071 0.02846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.84278397D-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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01441094 RMS(Int)= 0.00009991 Iteration 2 RMS(Cart)= 0.00016664 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33161 0.00000 -0.00003 -0.00015 -0.00018 3.33143 R2 3.25416 -0.00001 0.00002 -0.00001 0.00001 3.25417 R3 2.57998 -0.00000 -0.00003 -0.00005 -0.00008 2.57991 R4 2.56293 -0.00001 -0.00007 0.00006 -0.00001 2.56293 R5 2.68033 -0.00000 0.00002 0.00006 0.00008 2.68041 R6 1.84157 -0.00000 -0.00002 0.00002 0.00000 1.84157 R7 2.57204 -0.00001 -0.00000 0.00003 0.00003 2.57208 R8 2.75817 0.00000 -0.00007 0.00000 -0.00007 2.75810 R9 2.54297 0.00000 0.00006 -0.00002 0.00004 2.54301 R10 2.45095 0.00001 0.00002 -0.00004 -0.00002 2.45093 R11 2.61346 0.00000 -0.00002 -0.00001 -0.00002 2.61343 R12 2.50197 -0.00000 0.00003 0.00003 0.00006 2.50203 R13 2.50534 0.00000 -0.00004 -0.00001 -0.00005 2.50529 R14 2.56610 0.00001 -0.00003 -0.00006 -0.00009 2.56600 R15 2.18614 0.00002 0.00001 -0.00002 -0.00001 2.18613 R16 2.97183 -0.00000 0.00006 -0.00003 0.00002 2.97185 R17 2.93635 0.00000 0.00001 -0.00002 -0.00001 2.93634 R18 2.91754 -0.00001 -0.00001 0.00006 0.00005 2.91759 R19 2.90852 -0.00001 0.00000 0.00002 0.00002 2.90854 R20 2.85774 -0.00000 0.00002 0.00003 0.00005 2.85779 R21 2.06231 -0.00000 -0.00002 0.00001 -0.00001 2.06231 R22 2.06030 -0.00000 -0.00001 0.00000 -0.00001 2.06029 R23 2.05536 0.00000 -0.00001 0.00000 -0.00001 2.05536 R24 2.63724 -0.00001 0.00003 0.00007 0.00010 2.63734 R25 2.64398 0.00000 -0.00002 -0.00006 -0.00008 2.64390 R26 2.05813 0.00000 -0.00000 -0.00002 -0.00002 2.05811 R27 2.06245 -0.00000 -0.00002 0.00000 -0.00002 2.06244 R28 2.06349 0.00000 -0.00001 -0.00001 -0.00001 2.06348 R29 2.61737 -0.00000 -0.00006 -0.00002 -0.00008 2.61729 R30 2.63235 -0.00000 0.00000 0.00005 0.00005 2.63239 R31 2.04329 -0.00000 -0.00000 0.00001 0.00001 2.04330 R32 2.59420 -0.00000 0.00001 0.00006 0.00007 2.59427 R33 2.78570 -0.00000 0.00006 0.00011 0.00017 2.78587 R34 2.61685 0.00000 0.00007 0.00002 0.00009 2.61694 R35 2.04417 0.00000 0.00001 -0.00000 0.00000 2.04418 R36 2.61504 0.00001 -0.00001 -0.00006 -0.00008 2.61496 R37 2.04514 0.00000 0.00001 -0.00000 0.00001 2.04515 R38 2.03890 -0.00000 -0.00002 0.00001 -0.00001 2.03889 R39 2.03734 -0.00000 -0.00002 -0.00005 -0.00007 2.03727 R40 2.65599 0.00000 0.00002 0.00008 0.00011 2.65610 R41 2.65422 -0.00000 0.00004 0.00005 0.00009 2.65430 R42 2.03951 -0.00000 -0.00001 0.00001 -0.00000 2.03950 R43 2.61843 0.00001 -0.00001 -0.00007 -0.00007 2.61836 R44 2.04592 -0.00001 -0.00002 0.00002 -0.00001 2.04592 R45 2.62155 0.00000 -0.00002 -0.00000 -0.00002 2.62152 R46 2.04369 0.00000 -0.00002 -0.00004 -0.00006 2.04363 R47 2.65384 -0.00000 0.00003 0.00003 0.00006 2.65390 R48 2.04610 -0.00000 -0.00001 0.00001 -0.00000 2.04610 R49 2.65061 0.00000 0.00000 -0.00007 -0.00006 2.65055 R50 2.04636 -0.00000 0.00000 0.00002 0.00002 2.04637 R51 2.69903 -0.00000 -0.00003 -0.00001 -0.00003 2.69900 A1 1.55863 -0.00000 -0.00001 -0.00001 -0.00002 1.55861 A2 1.88961 -0.00000 -0.00003 -0.00012 -0.00014 1.88946 A3 2.10522 0.00001 -0.00002 0.00009 0.00007 2.10529 A4 1.90550 -0.00000 -0.00002 0.00000 -0.00002 1.90548 A5 2.27246 -0.00000 0.00004 -0.00009 -0.00005 2.27241 A6 1.96603 -0.00001 -0.00001 0.00010 0.00008 1.96611 A7 1.79769 0.00000 -0.00004 -0.00000 -0.00005 1.79764 A8 1.79849 -0.00001 -0.00004 0.00005 0.00001 1.79850 A9 1.87103 0.00000 -0.00001 -0.00007 -0.00008 1.87096 A10 1.90237 0.00000 -0.00001 -0.00010 -0.00011 1.90226 A11 1.92555 -0.00000 0.00003 0.00005 0.00008 1.92563 A12 1.92207 -0.00000 -0.00003 0.00009 0.00006 1.92213 A13 1.90782 0.00000 -0.00003 -0.00002 -0.00005 1.90777 A14 1.93399 -0.00000 0.00004 0.00005 0.00009 1.93408 A15 1.94919 0.00000 0.00004 0.00000 0.00004 1.94922 A16 1.98213 -0.00000 -0.00002 0.00002 0.00000 1.98213 A17 1.85358 -0.00000 -0.00008 0.00003 -0.00006 1.85352 A18 1.92217 -0.00000 -0.00003 0.00001 -0.00002 1.92216 A19 1.88856 0.00000 0.00006 0.00001 0.00006 1.88862 A20 1.86257 0.00000 0.00005 -0.00007 -0.00003 1.86254 A21 1.96117 -0.00000 -0.00003 -0.00003 -0.00005 1.96112 A22 1.88656 0.00000 0.00004 0.00009 0.00013 1.88668 A23 1.87197 0.00000 0.00001 -0.00007 -0.00006 1.87191 A24 1.89627 -0.00000 -0.00012 -0.00004 -0.00016 1.89611 A25 1.94474 0.00000 0.00008 0.00000 0.00008 1.94482 A26 1.90156 -0.00000 0.00002 0.00006 0.00008 1.90163 A27 2.15173 -0.00000 -0.00004 -0.00011 -0.00015 2.15159 A28 2.10887 -0.00000 0.00001 0.00006 0.00007 2.10894 A29 2.02254 0.00000 0.00003 0.00005 0.00008 2.02262 A30 1.93316 0.00000 0.00001 -0.00004 -0.00003 1.93313 A31 1.93266 -0.00000 -0.00000 -0.00003 -0.00003 1.93263 A32 1.91408 -0.00000 -0.00007 0.00001 -0.00006 1.91402 A33 1.89953 -0.00000 0.00003 0.00000 0.00003 1.89956 A34 1.89526 -0.00000 0.00004 0.00005 0.00009 1.89535 A35 1.88817 0.00000 -0.00000 0.00001 0.00001 1.88818 A36 1.97694 0.00000 0.00002 0.00000 0.00002 1.97696 A37 2.10111 0.00000 0.00008 0.00000 0.00008 2.10120 A38 2.20449 -0.00000 -0.00010 0.00001 -0.00009 2.20440 A39 2.08499 -0.00001 -0.00002 0.00001 -0.00001 2.08498 A40 2.03258 0.00000 0.00005 0.00003 0.00008 2.03266 A41 2.16562 0.00000 -0.00003 -0.00005 -0.00007 2.16554 A42 2.13595 0.00000 -0.00000 -0.00002 -0.00002 2.13593 A43 2.06380 0.00001 -0.00002 -0.00005 -0.00006 2.06374 A44 2.08339 -0.00001 0.00002 0.00006 0.00008 2.08348 A45 1.99616 0.00000 0.00000 -0.00015 -0.00015 1.99601 A46 2.08205 -0.00000 0.00001 -0.00008 -0.00007 2.08198 A47 2.20497 -0.00000 -0.00001 0.00023 0.00022 2.20519 A48 2.04300 0.00000 0.00002 -0.00002 -0.00000 2.04300 A49 2.11314 0.00000 0.00007 0.00004 0.00011 2.11324 A50 2.12705 -0.00000 -0.00009 -0.00002 -0.00011 2.12694 A51 2.06425 0.00000 -0.00000 -0.00003 -0.00003 2.06422 A52 2.11892 -0.00000 0.00003 0.00003 0.00006 2.11898 A53 2.10002 0.00000 -0.00003 -0.00000 -0.00003 2.09998 A54 1.92622 0.00000 0.00004 -0.00002 0.00002 1.92624 A55 2.14718 -0.00001 -0.00002 0.00005 0.00003 2.14720 A56 2.20977 0.00000 -0.00002 -0.00003 -0.00004 2.20973 A57 1.92697 0.00000 -0.00000 0.00006 0.00006 1.92703 A58 2.10204 -0.00001 -0.00007 -0.00017 -0.00024 2.10180 A59 2.25417 0.00000 0.00007 0.00011 0.00018 2.25435 A60 2.06572 0.00000 -0.00001 -0.00006 -0.00007 2.06565 A61 2.08246 0.00000 0.00003 -0.00001 0.00002 2.08248 A62 2.13500 -0.00001 -0.00001 0.00006 0.00005 2.13505 A63 2.12202 0.00000 0.00003 0.00023 0.00026 2.12227 A64 2.09351 -0.00000 -0.00003 -0.00010 -0.00013 2.09339 A65 2.06765 -0.00000 0.00000 -0.00013 -0.00013 2.06752 A66 1.99685 0.00000 0.00007 -0.00003 0.00004 1.99689 A67 2.12690 -0.00000 -0.00008 0.00000 -0.00008 2.12683 A68 2.15942 0.00000 0.00001 0.00003 0.00004 2.15946 A69 2.11243 0.00000 -0.00000 0.00003 0.00003 2.11246 A70 2.10149 0.00000 0.00007 0.00033 0.00040 2.10189 A71 2.06925 -0.00000 -0.00007 -0.00036 -0.00043 2.06883 A72 2.11177 0.00000 0.00000 0.00007 0.00007 2.11184 A73 2.07838 -0.00000 -0.00003 -0.00010 -0.00013 2.07825 A74 2.09303 -0.00000 0.00003 0.00004 0.00006 2.09309 A75 2.09295 -0.00000 -0.00002 0.00008 0.00006 2.09301 A76 2.09723 0.00000 0.00001 -0.00005 -0.00005 2.09719 A77 2.09300 0.00000 0.00001 -0.00003 -0.00001 2.09299 A78 2.09334 -0.00000 -0.00002 0.00005 0.00003 2.09338 A79 2.09735 0.00000 -0.00000 -0.00005 -0.00006 2.09729 A80 2.09249 0.00000 0.00002 0.00000 0.00002 2.09252 A81 2.08822 0.00000 0.00003 -0.00010 -0.00006 2.08816 A82 2.09664 -0.00000 -0.00003 0.00004 0.00001 2.09665 A83 2.09832 -0.00000 0.00000 0.00005 0.00006 2.09838 A84 3.14101 -0.00000 0.00001 0.00002 0.00003 3.14104 A85 3.14119 0.00000 0.00000 0.00011 0.00012 3.14131 D1 0.00900 0.00000 0.00001 0.00014 0.00015 0.00915 D2 3.11433 0.00000 0.00005 0.00042 0.00047 3.11480 D3 -0.00547 -0.00000 0.00010 0.00015 0.00025 -0.00522 D4 3.13525 -0.00000 0.00055 0.00177 0.00232 3.13758 D5 -2.77147 -0.00000 -0.00016 -0.00127 -0.00143 -2.77290 D6 -0.69140 -0.00000 -0.00020 -0.00126 -0.00146 -0.69287 D7 1.43589 -0.00000 -0.00014 -0.00123 -0.00137 1.43451 D8 3.14111 -0.00000 -0.00016 0.00048 0.00032 3.14144 D9 -0.00308 -0.00000 0.00001 0.00005 0.00006 -0.00302 D10 -1.00869 0.00000 -0.00018 0.00073 0.00055 -1.00814 D11 1.08362 -0.00000 -0.00032 0.00072 0.00040 1.08402 D12 3.13155 -0.00000 -0.00027 0.00080 0.00053 3.13207 D13 2.13612 0.00000 -0.00039 0.00126 0.00088 2.13700 D14 -2.05476 -0.00000 -0.00053 0.00126 0.00073 -2.05403 D15 -0.00683 -0.00000 -0.00048 0.00133 0.00085 -0.00597 D16 -0.00053 0.00000 0.00009 -0.00019 -0.00009 -0.00062 D17 -3.13713 0.00000 0.00007 -0.00009 -0.00002 -3.13716 D18 3.13813 0.00000 0.00028 -0.00067 -0.00039 3.13774 D19 0.00153 0.00000 0.00026 -0.00058 -0.00032 0.00121 D20 -0.00990 -0.00000 -0.00011 -0.00039 -0.00051 -0.01041 D21 -3.11267 -0.00000 -0.00017 -0.00069 -0.00085 -3.11353 D22 0.00566 -0.00000 0.00020 0.00052 0.00072 0.00638 D23 -3.13503 0.00000 -0.00006 -0.00048 -0.00054 -3.13557 D24 0.00580 0.00000 -0.00011 0.00010 -0.00000 0.00579 D25 -3.13910 -0.00000 0.00003 -0.00003 -0.00000 -3.13911 D26 0.00380 0.00000 -0.00015 0.00023 0.00008 0.00388 D27 3.14018 0.00000 -0.00013 0.00014 0.00001 3.14019 D28 -0.00614 -0.00000 0.00016 -0.00021 -0.00005 -0.00619 D29 3.13883 0.00000 0.00002 -0.00007 -0.00005 3.13878 D30 -0.91552 0.00000 -0.00004 0.00017 0.00014 -0.91538 D31 1.27096 0.00000 -0.00006 0.00021 0.00015 1.27111 D32 -2.97068 0.00000 -0.00007 0.00015 0.00008 -2.97060 D33 -2.98287 -0.00000 -0.00001 0.00029 0.00028 -2.98259 D34 -0.79639 -0.00000 -0.00003 0.00032 0.00029 -0.79610 D35 1.24516 -0.00000 -0.00004 0.00026 0.00022 1.24538 D36 1.17171 0.00000 -0.00002 0.00018 0.00016 1.17187 D37 -2.92500 -0.00000 -0.00005 0.00022 0.00017 -2.92483 D38 -0.88345 0.00000 -0.00006 0.00016 0.00010 -0.88335 D39 1.14345 -0.00000 0.00017 0.00039 0.00056 1.14401 D40 -0.94320 -0.00000 0.00022 0.00032 0.00054 -0.94266 D41 -3.03832 -0.00000 0.00022 0.00028 0.00050 -3.03782 D42 -3.09173 0.00000 0.00014 0.00030 0.00044 -3.09130 D43 1.10480 0.00000 0.00019 0.00023 0.00042 1.10522 D44 -0.99032 0.00000 0.00019 0.00019 0.00038 -0.98994 D45 -0.97871 -0.00000 0.00011 0.00036 0.00047 -0.97824 D46 -3.06536 -0.00000 0.00016 0.00029 0.00046 -3.06491 D47 1.12270 -0.00000 0.00017 0.00025 0.00042 1.12312 D48 -3.10142 -0.00000 -0.00001 0.00012 0.00011 -3.10131 D49 0.05080 -0.00000 0.00002 0.00007 0.00009 0.05089 D50 1.12848 -0.00000 0.00000 0.00019 0.00019 1.12867 D51 -2.00248 -0.00000 0.00003 0.00013 0.00017 -2.00231 D52 -0.99293 0.00000 0.00003 0.00006 0.00009 -0.99285 D53 2.15929 0.00000 0.00006 0.00001 0.00007 2.15936 D54 1.12891 0.00000 -0.00000 0.00036 0.00036 1.12927 D55 -0.98020 -0.00000 -0.00004 0.00041 0.00037 -0.97983 D56 -3.06269 0.00000 0.00000 0.00041 0.00041 -3.06228 D57 -1.09041 0.00000 0.00002 0.00032 0.00034 -1.09006 D58 3.08368 -0.00000 -0.00002 0.00037 0.00035 3.08403 D59 1.00118 0.00000 0.00003 0.00037 0.00040 1.00158 D60 -3.12024 -0.00000 -0.00005 0.00040 0.00035 -3.11989 D61 1.05384 -0.00000 -0.00009 0.00045 0.00035 1.05419 D62 -1.02866 -0.00000 -0.00004 0.00044 0.00040 -1.02826 D63 1.92210 -0.00000 -0.00028 0.00028 0.00000 1.92210 D64 -1.26084 -0.00000 -0.00023 0.00060 0.00037 -1.26047 D65 -2.16024 -0.00000 -0.00027 0.00031 0.00004 -2.16020 D66 0.94001 -0.00000 -0.00022 0.00062 0.00041 0.94041 D67 -0.11419 0.00000 -0.00019 0.00028 0.00009 -0.11410 D68 2.98605 -0.00000 -0.00014 0.00060 0.00046 2.98651 D69 0.00760 -0.00000 0.00003 -0.00009 -0.00006 0.00754 D70 -3.13476 0.00000 0.00006 -0.00006 -0.00001 -3.13477 D71 3.13905 -0.00000 -0.00000 -0.00003 -0.00004 3.13901 D72 -0.00331 -0.00000 0.00003 -0.00001 0.00001 -0.00330 D73 3.13477 -0.00000 -0.00002 0.00004 0.00002 3.13479 D74 0.00240 0.00000 -0.00004 0.00001 -0.00003 0.00236 D75 0.00305 0.00000 0.00000 -0.00001 -0.00000 0.00305 D76 -3.12932 0.00000 -0.00001 -0.00004 -0.00005 -3.12937 D77 -3.14077 0.00000 -0.00001 0.00003 0.00003 -3.14074 D78 0.00140 0.00000 0.00001 0.00003 0.00004 0.00144 D79 0.00158 -0.00000 -0.00003 0.00001 -0.00002 0.00155 D80 -3.13944 -0.00000 -0.00001 0.00001 -0.00001 -3.13945 D81 -0.00115 -0.00000 -0.00002 0.00002 -0.00000 -0.00115 D82 -3.14043 -0.00000 0.00001 -0.00001 -0.00001 -3.14044 D83 3.13112 -0.00000 -0.00001 0.00006 0.00005 3.13118 D84 -0.00816 -0.00000 0.00002 0.00002 0.00004 -0.00812 D85 0.00129 0.00000 -0.00019 -0.00040 -0.00058 0.00071 D86 -3.13933 0.00000 -0.00069 -0.00221 -0.00290 3.14096 D87 -3.14128 0.00000 0.00010 0.00068 0.00077 -3.14050 D88 0.00129 -0.00000 -0.00041 -0.00113 -0.00154 -0.00025 D89 -3.06608 -0.00000 -0.00498 -0.01991 -0.02489 -3.09096 D90 0.07645 -0.00000 -0.00506 -0.01999 -0.02505 0.05140 D91 0.07654 -0.00000 -0.00527 -0.02103 -0.02631 0.05023 D92 -3.06412 -0.00000 -0.00536 -0.02111 -0.02647 -3.09059 D93 -3.14145 -0.00000 -0.00003 0.00001 -0.00002 -3.14147 D94 0.00059 0.00000 0.00001 0.00001 0.00002 0.00061 D95 -0.00043 -0.00000 -0.00005 0.00002 -0.00003 -0.00047 D96 -3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14158 D97 3.14126 0.00000 0.00006 -0.00003 0.00003 3.14129 D98 -0.00078 0.00000 0.00002 -0.00003 -0.00001 -0.00079 D99 -0.00261 0.00000 0.00003 0.00001 0.00004 -0.00258 D100 3.13853 -0.00000 -0.00001 0.00001 -0.00000 3.13853 D101 -3.13795 -0.00000 -0.00035 -0.00112 -0.00146 -3.13941 D102 0.00888 -0.00000 -0.00071 -0.00224 -0.00295 0.00593 D103 0.00272 -0.00000 -0.00026 -0.00104 -0.00130 0.00142 D104 -3.13363 -0.00000 -0.00063 -0.00216 -0.00279 -3.13642 D105 3.13861 0.00000 0.00031 0.00093 0.00124 3.13985 D106 -0.00210 0.00000 0.00018 0.00067 0.00085 -0.00125 D107 -0.00208 -0.00000 0.00023 0.00086 0.00108 -0.00099 D108 3.14039 0.00000 0.00010 0.00059 0.00069 3.14108 D109 -0.00152 0.00000 0.00012 0.00055 0.00068 -0.00084 D110 -3.14053 0.00000 -0.00004 -0.00016 -0.00020 -3.14073 D111 3.13493 0.00000 0.00048 0.00166 0.00214 3.13707 D112 -0.00408 0.00000 0.00032 0.00095 0.00126 -0.00282 D113 0.00024 0.00000 -0.00005 -0.00020 -0.00025 -0.00001 D114 -3.14040 0.00000 -0.00009 -0.00028 -0.00037 -3.14077 D115 3.14095 -0.00000 0.00008 0.00007 0.00015 3.14110 D116 0.00031 -0.00000 0.00003 -0.00001 0.00002 0.00033 D117 -0.00037 0.00000 0.00006 0.00012 0.00018 -0.00019 D118 3.14135 0.00000 0.00001 -0.00016 -0.00015 3.14119 D119 3.13864 0.00000 0.00023 0.00083 0.00106 3.13970 D120 -0.00283 0.00000 0.00018 0.00054 0.00072 -0.00210 D121 0.00101 -0.00000 -0.00010 -0.00030 -0.00040 0.00061 D122 -3.14071 -0.00000 -0.00005 -0.00001 -0.00006 -3.14077 D123 -3.14153 -0.00000 -0.00005 -0.00022 -0.00027 3.14138 D124 -0.00007 -0.00000 -0.00001 0.00007 0.00006 -0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.095400 0.001800 NO RMS Displacement 0.014422 0.001200 NO Predicted change in Energy=-2.201606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746738 -1.718605 2.548227 2 9 0 -3.576916 -1.140122 1.752218 3 9 0 -7.063225 -1.195457 -1.387432 4 8 0 -0.921181 0.299095 -1.309912 5 7 0 -2.136027 2.078853 0.711817 6 7 0 1.560302 -1.014079 0.216171 7 7 0 -1.825040 2.807556 -0.394903 8 7 0 -3.448018 3.834831 0.785632 9 7 0 8.711530 0.919063 -1.613796 10 6 0 -1.587703 -0.202573 -0.162757 11 6 0 -0.888631 -1.556511 0.226262 12 6 0 -1.445262 0.824587 0.994432 13 6 0 -3.075031 -0.468763 -0.480088 14 6 0 -0.809744 -2.520325 -0.971143 15 6 0 0.481756 -1.375060 0.839530 16 6 0 -3.991452 -0.922161 0.469838 17 6 0 -3.579006 -0.273572 -1.770582 18 6 0 2.665898 -0.971112 1.045878 19 6 0 -5.326777 -1.173659 0.201688 20 6 0 -4.912833 -0.511263 -2.094412 21 6 0 -3.105465 2.710502 1.398930 22 6 0 2.410527 -1.322084 2.348283 23 6 0 -5.760265 -0.957619 -1.095677 24 6 0 3.970573 -0.570201 0.488735 25 6 0 -2.641170 3.846371 -0.306465 26 6 0 5.136873 -0.567594 1.273145 27 6 0 4.067717 -0.177702 -0.856405 28 6 0 6.356731 -0.186108 0.738140 29 6 0 5.283841 0.205699 -1.402766 30 6 0 6.439678 0.204795 -0.608190 31 6 0 7.694729 0.599341 -1.164130 32 1 0 -1.517022 -2.014591 0.991950 33 1 0 -0.387018 1.045218 1.136222 34 1 0 -1.852534 0.434473 1.924443 35 1 0 -0.172144 -2.112007 -1.754014 36 1 0 -1.802645 -2.703956 -1.385351 37 1 0 -0.393757 -3.476332 -0.646562 38 1 0 -1.092413 1.256682 -1.368146 39 1 0 -2.898979 0.066259 -2.539485 40 1 0 -5.995857 -1.522758 0.976676 41 1 0 -5.285768 -0.355975 -3.098434 42 1 0 -3.518497 2.328084 2.319399 43 1 0 3.087934 -1.371376 3.185503 44 1 0 -2.648505 4.629844 -1.048701 45 1 0 5.099422 -0.868810 2.312379 46 1 0 3.176622 -0.176466 -1.469156 47 1 0 7.246484 -0.190162 1.355123 48 1 0 5.343130 0.506564 -2.441335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434215 0.000000 3 F 8.761199 4.691994 0.000000 4 O 4.662435 4.301269 6.321740 0.000000 5 N 5.109151 3.677009 6.277359 2.954789 0.000000 6 N 2.568409 5.363426 8.773235 3.195483 4.845074 7 N 5.980149 4.823210 6.666919 2.818968 1.361084 8 N 7.179371 5.069621 6.564734 4.824690 2.193223 9 N 9.365769 12.906440 15.917454 9.657423 11.154509 10 C 3.885538 2.916007 5.697981 1.418410 2.504085 11 C 2.844683 3.119102 6.392182 2.409183 3.873969 12 C 3.699591 2.996376 6.427702 2.420910 1.459523 13 C 5.033758 2.384492 4.154160 2.432547 2.965252 14 C 3.930821 4.120546 6.405826 2.841885 5.073837 15 C 1.762919 4.166655 7.868822 3.064495 4.335737 16 C 5.234928 1.365227 3.599990 3.753070 3.536558 17 C 6.281106 3.627813 3.624425 2.757571 3.711927 18 C 2.549308 6.284919 10.031309 4.475523 5.698453 19 C 6.533819 2.338221 2.353939 4.884999 4.584752 20 C 7.419064 4.120279 2.364768 4.147940 4.721682 21 C 5.981417 3.895431 6.219662 4.233652 1.345703 22 C 1.722033 6.019791 10.184477 5.206812 5.908938 23 C 7.496547 3.593163 1.356242 5.004194 5.061848 24 C 3.994177 7.673708 11.209623 5.283944 6.660167 25 C 7.113096 5.475299 6.792871 4.067977 2.101473 26 C 4.714227 8.745709 12.502611 6.642541 7.759757 27 C 4.999480 8.134592 11.189981 5.032107 6.785116 28 C 6.090729 10.030745 13.624686 7.576143 8.789635 29 C 6.316533 9.501483 12.426324 6.206420 7.939433 30 C 6.787636 10.378463 13.597658 7.394833 8.876780 31 C 8.211519 11.772035 14.868369 8.622373 10.116912 32 H 2.763009 2.363444 6.090386 3.317640 4.149449 33 H 3.304221 3.915432 7.480722 2.612586 2.075465 34 H 3.432356 2.341475 6.385647 3.368501 2.062720 35 H 4.416830 4.983041 6.961426 2.563531 5.244089 36 H 4.789917 3.929116 5.472594 3.130652 5.233022 37 H 3.820603 4.620014 7.087530 3.869374 5.978360 38 H 5.250979 4.653396 6.454763 0.974518 2.468064 39 H 6.508594 4.509287 4.501123 2.340458 3.899179 40 H 6.926090 2.568881 2.614461 5.856618 5.285834 41 H 8.374525 5.202296 2.606072 4.762095 5.510651 42 H 5.883900 3.514763 6.222622 4.902524 2.134867 43 H 2.451100 6.821145 11.135022 6.250779 6.731491 44 H 8.047880 6.480710 7.317010 4.669826 3.141594 45 H 4.441130 8.698634 12.717126 7.122686 7.975101 46 H 4.941851 7.544280 10.290748 4.128378 6.169874 47 H 6.782797 10.872263 14.604794 8.605379 9.674388 48 H 7.139602 9.993232 12.566831 6.369047 8.267542 6 7 8 9 10 6 N 0.000000 7 N 5.141872 0.000000 8 N 6.994246 2.254553 0.000000 9 N 7.630588 10.773644 12.732382 0.000000 10 C 3.272929 3.028382 4.545419 10.461252 0.000000 11 C 2.508307 4.506417 5.994158 10.083519 1.572637 12 C 3.608296 2.450846 3.621629 10.486763 1.553844 13 C 4.718947 3.507706 4.501343 11.922012 1.543924 14 C 3.048869 5.454282 7.101743 10.143818 2.575011 15 C 1.296975 4.933499 6.526024 8.888812 2.581079 16 C 5.558306 4.399080 4.798335 13.003745 2.587661 17 C 5.559498 3.802926 4.840492 12.349260 2.560357 18 C 1.382969 6.043402 7.781053 6.869955 4.488271 19 C 6.888942 5.335556 5.381050 14.309071 3.880270 20 C 6.891523 4.841215 5.415613 13.707665 3.857858 21 C 6.086116 2.206070 1.325742 12.325873 3.637097 22 C 2.315956 6.520661 7.959786 7.773252 4.852265 23 C 7.437394 5.491232 5.643881 14.602165 4.341740 24 C 2.465913 6.766032 8.632957 5.395851 5.608390 25 C 6.445889 1.324018 1.357870 11.796696 4.186214 26 C 3.756116 7.914686 9.660194 4.829363 6.885854 27 C 2.852556 6.621883 8.676576 4.831307 5.697854 28 C 4.895275 8.785624 10.597326 3.506862 7.995369 29 C 4.239524 7.636860 9.705928 3.507488 6.994457 30 C 5.096424 8.667492 10.624802 2.585098 8.050044 31 C 6.491499 9.802751 11.765661 1.156851 9.370666 32 H 3.327579 5.027061 6.163364 10.955342 2.149827 33 H 2.979808 2.741913 4.156270 9.505897 2.164711 34 H 4.082150 3.318379 3.924907 11.151386 2.198264 35 H 2.844018 5.364825 7.248864 9.387582 2.860393 36 H 4.090228 5.599844 7.083513 11.123233 2.792464 37 H 3.259654 6.449741 8.051881 10.156835 3.518107 38 H 3.834490 1.972094 4.102984 9.812829 1.956451 39 H 5.352191 3.642428 5.055688 11.678531 2.727737 40 H 7.611351 6.166730 5.935633 15.132094 4.740571 41 H 7.634683 5.412361 6.002178 14.133444 4.724131 42 H 6.433336 3.234984 2.151208 12.923967 4.036494 43 H 3.358312 7.376998 8.693828 7.739781 5.868436 44 H 7.153169 2.103873 2.153147 11.964098 5.026177 45 H 4.115891 8.294167 9.874914 5.626603 7.161551 46 H 2.480809 5.922418 8.066004 5.644139 4.940259 47 H 5.857365 9.712953 11.441034 3.491593 8.963648 48 H 4.866671 7.801610 9.938559 3.493006 7.330160 11 12 13 14 15 11 C 0.000000 12 C 2.563114 0.000000 13 C 2.542140 2.550120 0.000000 14 C 1.539136 3.931387 3.095411 0.000000 15 C 1.512277 2.928454 3.900449 2.501627 0.000000 16 C 3.176354 3.131998 1.395620 3.841070 4.511250 17 C 3.587679 3.661163 1.399094 3.654561 4.951338 18 C 3.694474 4.486516 5.961476 4.306799 2.230747 19 C 4.454696 4.437069 2.456024 4.857224 5.846919 20 C 4.761542 4.832132 2.446500 4.704616 6.201270 21 C 4.949435 2.544910 3.693151 6.184588 5.465611 22 C 3.929678 4.616083 6.230505 4.777500 2.449347 23 C 5.083209 5.115082 2.797930 5.192805 6.548443 24 C 4.965236 5.615376 7.112626 5.365227 3.597597 25 C 5.704938 3.500529 4.340364 6.658132 6.191067 26 C 6.195209 6.733525 8.397557 6.649228 4.744485 27 C 5.257249 5.901112 7.158574 5.412085 4.143547 28 C 7.391569 7.871359 9.514311 7.728426 5.994933 29 C 6.622577 7.170105 8.436645 6.689490 5.530526 30 C 7.583048 8.069995 9.539381 7.753201 6.331562 31 C 8.958513 9.394125 10.844192 9.060663 7.742086 32 H 1.091325 2.840086 2.642702 2.147031 2.104126 33 H 2.801541 1.090259 3.482817 4.163265 2.588540 34 H 2.788717 1.087649 2.844663 4.266457 3.146483 35 H 2.177940 4.218811 3.570699 1.089103 2.774373 36 H 2.179300 4.271031 2.726638 1.091394 3.454642 37 H 2.166203 4.721910 4.032669 1.091947 2.718518 38 H 3.240019 2.427546 2.774272 3.808319 3.778612 39 H 3.784738 3.895756 2.135031 3.676278 4.992445 40 H 5.162172 5.120376 3.429911 5.628935 6.480748 41 H 5.641783 5.735395 3.428675 5.407826 7.057651 42 H 5.136876 2.883460 3.981977 6.455391 5.648478 43 H 4.960287 5.492989 7.227269 5.812889 3.506532 44 H 6.556957 4.483544 5.147916 7.383223 7.030137 45 H 6.378212 6.887487 8.647520 6.958969 4.873234 46 H 4.615761 5.332278 6.336155 4.651108 3.745526 47 H 8.325944 8.758212 10.487102 8.703102 6.887044 48 H 7.085704 7.614979 8.698459 7.012943 6.159346 16 17 18 19 20 16 C 0.000000 17 C 2.368598 0.000000 18 C 6.682404 6.886061 0.000000 19 C 1.385008 2.784727 8.039685 0.000000 20 C 2.755568 1.393003 8.216450 2.425323 0.000000 21 C 3.852847 4.378898 6.854747 4.631881 5.084269 22 C 6.683848 7.344313 1.372828 8.030926 8.603870 23 C 2.362370 2.383549 8.694059 1.384825 1.383780 24 C 7.969823 7.885978 1.474217 9.321335 9.251542 25 C 5.016453 4.471812 7.293966 5.715890 5.229357 26 C 9.170460 9.236735 2.513999 10.535810 10.599066 27 C 8.201423 7.701771 2.492644 9.506209 9.071615 28 C 10.377796 10.247937 3.785919 11.737436 11.624636 29 C 9.529416 8.883414 3.772846 10.819524 10.245222 30 C 10.547068 10.097228 4.284870 11.874573 11.471753 31 C 11.897548 11.323731 5.713108 13.212442 12.690528 32 H 2.754779 3.861930 4.311447 3.980692 4.828784 33 H 4.160119 4.514145 3.659787 5.495269 5.774308 34 H 2.920840 4.139474 4.812876 4.198135 5.139168 35 H 4.576938 3.871282 4.146748 5.592451 5.015216 36 H 3.377484 3.034902 5.374151 4.156923 3.870910 37 H 4.551213 4.654772 4.301392 5.509675 5.595530 38 H 4.065706 2.947334 4.991540 5.128428 4.271850 39 H 3.350596 1.081266 6.700658 3.865958 2.141783 40 H 2.152961 3.866401 8.679580 1.081733 3.409933 41 H 3.837758 2.164028 8.987920 3.400161 1.082246 42 H 3.769437 4.847702 7.124134 4.474011 5.430266 43 H 7.595679 8.379502 2.217279 8.930264 9.624426 44 H 5.910519 5.042860 8.000053 6.512853 5.714165 45 H 9.275872 9.609370 2.745274 10.642066 10.944994 46 H 7.463045 6.763047 2.686577 8.723182 8.120488 47 H 11.296494 11.268018 4.656961 12.664303 12.643236 48 H 9.881832 8.981260 4.638076 11.120055 10.312183 21 22 23 24 25 21 C 0.000000 22 C 6.898492 0.000000 23 C 5.169733 8.874432 0.000000 24 C 7.852502 2.541061 9.866594 0.000000 25 C 2.100985 7.699367 5.781862 7.990845 0.000000 26 C 8.871182 3.026242 11.158452 1.405546 9.081641 27 C 8.054986 3.784959 9.861782 1.404597 7.842496 28 C 9.917669 4.410842 12.279239 2.429707 9.915357 29 C 9.192606 4.965926 11.109451 2.429911 8.789890 30 C 10.070594 5.225529 12.264887 2.810754 9.788458 31 C 11.299136 6.629609 13.544951 4.239001 10.867824 32 H 5.001529 4.212463 4.845667 5.696770 6.107410 33 H 3.198772 3.859983 6.153415 4.692272 3.874146 34 H 2.650719 4.630207 5.131219 6.081053 4.152101 35 H 6.465449 4.911518 5.743964 4.956732 6.610125 36 H 6.226229 5.796586 4.335477 6.433907 6.691330 37 H 7.057926 4.633993 5.945168 5.364875 7.667366 38 H 3.717886 5.721229 5.173608 5.693798 3.198796 39 H 4.748239 7.349056 3.364501 7.534318 4.397964 40 H 5.143263 8.519910 2.160910 10.023731 6.459715 41 H 5.863726 9.478030 2.144332 9.929428 5.696376 42 H 1.078936 6.962606 5.242529 8.236356 3.157540 43 H 7.629664 1.078076 9.838208 2.948473 8.499492 44 H 3.143816 8.518143 6.395702 8.556657 1.079258 45 H 8.998113 2.727069 11.382246 2.165443 9.434407 46 H 7.484993 4.058594 8.978733 2.149121 7.168107 47 H 10.750750 5.064988 13.257864 3.409788 10.808338 48 H 9.538540 5.906315 11.280071 3.410080 8.914091 26 27 28 29 30 26 C 0.000000 27 C 2.414559 0.000000 28 C 1.385574 2.789665 0.000000 29 C 2.789280 1.387251 2.426538 0.000000 30 C 2.415224 2.415391 1.404383 1.402609 0.000000 31 C 3.720844 3.722057 2.454751 2.454442 1.428247 32 H 6.815217 6.162782 8.087259 7.544275 8.413988 33 H 5.756151 5.030980 6.866788 6.269760 7.095989 34 H 7.090848 6.569417 8.317720 7.877214 8.673394 35 H 6.303536 4.745909 7.248870 5.938258 7.099061 36 H 7.732306 6.412713 8.799101 7.660592 8.775004 37 H 6.537118 5.552454 7.636234 6.809135 7.761959 38 H 7.007739 5.380174 7.874505 6.462382 7.643062 39 H 8.916996 7.171270 9.822152 8.262573 9.537274 40 H 11.177563 10.317213 12.426986 11.656796 12.654595 41 H 11.304288 9.620091 12.259525 10.719487 12.000078 42 H 9.186676 8.597402 10.312210 9.789800 10.594545 43 H 2.915704 4.326876 4.251997 5.325541 5.301944 44 H 9.644503 8.261786 10.367279 9.089584 10.117815 45 H 1.082654 3.403415 2.127236 3.871806 3.388013 46 H 3.393491 1.081441 3.871091 2.142622 3.396197 47 H 2.144676 3.872412 1.082749 3.408024 2.159057 48 H 3.872173 2.146369 3.408261 1.082895 2.157291 31 32 33 34 35 31 C 0.000000 32 H 9.815176 0.000000 33 H 8.414575 3.264989 0.000000 34 H 10.035771 2.641974 1.772579 0.000000 35 H 8.341886 3.059167 4.285756 4.779050 0.000000 36 H 10.057874 2.491659 4.734832 4.561465 1.773372 37 H 9.072079 2.466401 4.860327 4.902295 1.771143 38 H 8.814056 4.056054 2.610394 3.477779 3.513383 39 H 10.695907 4.325595 4.558413 4.599704 3.577350 40 H 14.018506 4.505785 6.170821 4.679332 6.459065 41 H 13.158552 5.803938 6.625210 6.135242 5.571380 42 H 11.868444 4.962544 3.584942 2.552877 6.892400 43 H 6.635179 5.141112 4.702634 5.409214 5.964518 44 H 11.101387 7.042232 4.768413 5.203296 7.216813 45 H 4.580087 6.843514 5.928564 7.083695 6.772776 46 H 4.594367 5.609460 4.580397 6.097718 3.878362 47 H 2.677849 8.958766 7.735919 9.138185 8.270204 48 H 2.677663 8.074983 6.776700 8.416816 6.143905 36 37 38 39 40 36 H 0.000000 37 H 1.768428 0.000000 38 H 4.023852 4.838412 0.000000 39 H 3.195006 4.733841 2.460248 0.000000 40 H 4.955546 6.151007 6.104690 4.947628 0.000000 41 H 4.536499 6.299213 4.814436 2.487463 4.297922 42 H 6.480027 7.228566 4.542220 5.395220 4.771708 43 H 6.825412 5.589074 6.716972 8.407462 9.349711 44 H 7.390091 8.423521 3.728497 4.807440 7.291188 45 H 8.042356 6.762361 7.510179 9.401561 11.194506 46 H 5.584651 4.930861 4.504306 6.173932 9.587960 47 H 9.783460 8.554470 8.890825 10.870333 13.314603 48 H 7.904722 7.210863 6.567391 8.254444 12.015556 41 42 43 44 45 41 H 0.000000 42 H 6.299232 0.000000 43 H 10.518451 7.621094 0.000000 44 H 6.001246 4.171220 9.319328 0.000000 45 H 11.721437 9.191774 2.249667 10.077819 0.000000 46 H 8.619676 8.090150 4.806405 7.563697 4.298430 47 H 13.301091 11.097577 4.694582 11.265951 2.446789 48 H 10.684064 10.223060 6.346170 9.099841 4.954679 46 47 48 46 H 0.000000 47 H 4.953839 0.000000 48 H 2.470914 4.303636 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): 0.2702076 0.0616358 0.0587089 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 3073.4739327051 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.12D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000005 -0.000634 0.000143 Rot= 1.000000 -0.000484 -0.000043 0.000070 Ang= -0.06 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1639 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2915 1261. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258462 A.U. after 12 cycles NFock= 12 Conv=0.14D-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 0.000027460 -0.000005922 0.000023445 2 9 0.000005213 -0.000003899 0.000013906 3 9 0.000007101 0.000003302 -0.000001266 4 8 -0.000038912 -0.000005632 0.000006328 5 7 -0.000003672 0.000032024 -0.000013063 6 7 0.000004465 0.000002712 -0.000022208 7 7 -0.000024801 0.000021353 0.000038713 8 7 -0.000036363 0.000017801 0.000012292 9 7 0.000029046 0.000010798 -0.000010882 10 6 0.000004772 -0.000013788 -0.000034840 11 6 0.000008059 0.000010086 0.000017294 12 6 -0.000011849 -0.000032195 -0.000004204 13 6 0.000021453 -0.000003231 0.000069607 14 6 -0.000007231 0.000019355 0.000025671 15 6 -0.000028371 0.000009270 -0.000040831 16 6 0.000025050 0.000014590 -0.000050266 17 6 -0.000002182 0.000004891 -0.000007139 18 6 0.000031916 0.000007201 0.000018980 19 6 -0.000022440 0.000003448 -0.000028987 20 6 0.000025820 0.000011807 -0.000013386 21 6 0.000021275 -0.000026006 0.000016997 22 6 0.000000108 -0.000004270 -0.000021908 23 6 -0.000029349 -0.000020308 0.000040093 24 6 -0.000020325 -0.000002987 -0.000004407 25 6 0.000043567 -0.000016718 -0.000050328 26 6 -0.000024852 -0.000011877 0.000007609 27 6 0.000000133 -0.000017205 0.000053416 28 6 0.000033498 0.000017296 -0.000034262 29 6 -0.000003559 0.000012835 -0.000034130 30 6 0.000006295 -0.000006342 0.000034838 31 6 -0.000027297 -0.000007362 0.000004880 32 1 -0.000004397 -0.000004725 -0.000005587 33 1 -0.000001699 0.000008013 0.000009221 34 1 0.000002610 -0.000006946 0.000003435 35 1 0.000003065 -0.000004293 -0.000010403 36 1 -0.000002849 -0.000001323 -0.000004180 37 1 0.000007390 -0.000004543 -0.000006537 38 1 0.000011658 -0.000003350 0.000005030 39 1 -0.000012828 -0.000001999 -0.000011433 40 1 0.000004842 -0.000001182 0.000002872 41 1 0.000006823 0.000003208 -0.000000113 42 1 0.000006921 -0.000008505 0.000003343 43 1 -0.000001068 -0.000003610 0.000009503 44 1 -0.000002651 0.000003283 0.000003795 45 1 -0.000019937 0.000005370 -0.000004351 46 1 -0.000003923 0.000004446 -0.000015730 47 1 -0.000006943 -0.000001368 -0.000001612 48 1 -0.000001041 -0.000003504 0.000010786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069607 RMS 0.000018992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040789 RMS 0.000010552 Search for a local minimum. Step number 21 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 17 18 19 20 21 DE= -5.24D-07 DEPred=-2.20D-07 R= 2.38D+00 Trust test= 2.38D+00 RLast= 5.20D-02 DXMaxT set to 3.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- -14.25759 -0.00035 0.00006 0.00201 0.00338 Eigenvalues --- 0.00649 0.00728 0.00892 0.01186 0.01318 Eigenvalues --- 0.01468 0.01548 0.01728 0.01786 0.01977 Eigenvalues --- 0.02048 0.02070 0.02110 0.02138 0.02151 Eigenvalues --- 0.02153 0.02164 0.02166 0.02178 0.02191 Eigenvalues --- 0.02216 0.02236 0.02272 0.02283 0.02297 Eigenvalues --- 0.02349 0.02399 0.02457 0.02501 0.02692 Eigenvalues --- 0.02959 0.03997 0.04719 0.05008 0.05326 Eigenvalues --- 0.05498 0.05608 0.05697 0.05917 0.06125 Eigenvalues --- 0.06795 0.07528 0.08116 0.09197 0.09540 Eigenvalues --- 0.12486 0.13379 0.15348 0.15903 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16018 0.16021 0.16089 0.16520 0.16727 Eigenvalues --- 0.17136 0.17807 0.18702 0.19753 0.20253 Eigenvalues --- 0.22070 0.22396 0.22808 0.23331 0.23756 Eigenvalues --- 0.23967 0.24089 0.24494 0.24891 0.24949 Eigenvalues --- 0.24990 0.25205 0.25512 0.25769 0.25837 Eigenvalues --- 0.27061 0.27154 0.27664 0.28243 0.29300 Eigenvalues --- 0.30948 0.31225 0.32390 0.33925 0.34498 Eigenvalues --- 0.34553 0.34614 0.34749 0.34933 0.35082 Eigenvalues --- 0.35440 0.35622 0.35676 0.35703 0.35750 Eigenvalues --- 0.35779 0.35793 0.35904 0.36202 0.36331 Eigenvalues --- 0.36499 0.37187 0.39400 0.41095 0.41386 Eigenvalues --- 0.42139 0.42826 0.43149 0.44244 0.45436 Eigenvalues --- 0.45602 0.45853 0.46778 0.47049 0.47426 Eigenvalues --- 0.47651 0.47949 0.48279 0.48632 0.50410 Eigenvalues --- 0.50976 0.51681 0.53196 0.54391 0.59371 Eigenvalues --- 0.63062 0.64240 1.25795 Eigenvalue 3 is 5.92D-05 Eigenvector: D15 D14 D13 D5 D92 1 0.35761 0.35094 0.34968 -0.24421 -0.24234 D91 D6 D7 D90 D89 1 -0.24211 -0.24182 -0.24092 -0.23701 -0.23677 Use linear search instead of GDIIS. RFO step: Lambda=-1.42575948D+01 EMin=-1.42575948D+01 I= 1 Eig= -1.43D+01 Dot1= 9.44D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -3.52D-04 Dot1= 5.45D-06 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 9.98D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.60D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.360) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13461664 RMS(Int)= 0.00433738 Iteration 2 RMS(Cart)= 0.00866716 RMS(Int)= 0.00021868 Iteration 3 RMS(Cart)= 0.00002557 RMS(Int)= 0.00021825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33143 0.00003 0.00000 0.08945 0.08954 3.42097 R2 3.25417 -0.00002 0.00000 -0.09067 -0.09093 3.16324 R3 2.57991 0.00002 0.00000 0.05311 0.05311 2.63302 R4 2.56293 -0.00001 0.00000 -0.04091 -0.04091 2.52201 R5 2.68041 -0.00002 0.00000 -0.09121 -0.09121 2.58920 R6 1.84157 -0.00001 0.00000 -0.01986 -0.01986 1.82172 R7 2.57208 -0.00001 0.00000 -0.05803 -0.05769 2.51438 R8 2.75810 0.00002 0.00000 0.06762 0.06762 2.82572 R9 2.54301 -0.00002 0.00000 -0.05420 -0.05424 2.48877 R10 2.45093 0.00002 0.00000 0.04471 0.04499 2.49592 R11 2.61343 0.00002 0.00000 0.08407 0.08419 2.69763 R12 2.50203 -0.00003 0.00000 -0.09243 -0.09217 2.40986 R13 2.50529 0.00003 0.00000 0.09784 0.09747 2.60276 R14 2.56600 0.00004 0.00000 0.13199 0.13182 2.69783 R15 2.18613 0.00003 0.00000 0.11162 0.11162 2.29775 R16 2.97185 -0.00001 0.00000 -0.05049 -0.05049 2.92137 R17 2.93634 0.00000 0.00000 -0.00403 -0.00403 2.93231 R18 2.91759 -0.00003 0.00000 -0.12349 -0.12349 2.79411 R19 2.90854 -0.00001 0.00000 -0.04626 -0.04626 2.86229 R20 2.85779 -0.00001 0.00000 -0.04327 -0.04327 2.81452 R21 2.06231 0.00000 0.00000 0.00817 0.00817 2.07048 R22 2.06029 0.00000 0.00000 0.00635 0.00635 2.06664 R23 2.05536 0.00000 0.00000 0.01273 0.01273 2.06809 R24 2.63734 -0.00004 0.00000 -0.12719 -0.12706 2.51028 R25 2.64390 0.00002 0.00000 0.06169 0.06126 2.70516 R26 2.05811 0.00001 0.00000 0.01972 0.01972 2.07783 R27 2.06244 0.00000 0.00000 0.01682 0.01682 2.07926 R28 2.06348 0.00001 0.00000 0.02052 0.02052 2.08400 R29 2.61729 0.00002 0.00000 0.06421 0.06472 2.68201 R30 2.63239 -0.00001 0.00000 -0.04190 -0.04242 2.58998 R31 2.04330 -0.00000 0.00000 -0.00157 -0.00157 2.04173 R32 2.59427 -0.00001 0.00000 -0.03179 -0.03197 2.56230 R33 2.78587 -0.00004 0.00000 -0.09682 -0.09682 2.68905 R34 2.61694 -0.00002 0.00000 -0.07894 -0.07851 2.53843 R35 2.04418 -0.00000 0.00000 -0.00151 -0.00151 2.04267 R36 2.61496 0.00003 0.00000 0.09595 0.09586 2.71083 R37 2.04515 -0.00000 0.00000 -0.00640 -0.00640 2.03875 R38 2.03889 0.00000 0.00000 0.00400 0.00400 2.04290 R39 2.03727 0.00001 0.00000 0.00654 0.00654 2.04381 R40 2.65610 -0.00002 0.00000 -0.02756 -0.02771 2.62838 R41 2.65430 -0.00003 0.00000 -0.08773 -0.08781 2.56650 R42 2.03950 0.00000 0.00000 0.00429 0.00429 2.04379 R43 2.61836 0.00003 0.00000 0.09392 0.09386 2.71221 R44 2.04592 -0.00000 0.00000 -0.01787 -0.01787 2.02805 R45 2.62152 0.00001 0.00000 0.04693 0.04700 2.66852 R46 2.04363 0.00001 0.00000 0.03421 0.03421 2.07784 R47 2.65390 -0.00002 0.00000 -0.06621 -0.06613 2.58777 R48 2.04610 -0.00001 0.00000 -0.02581 -0.02581 2.02029 R49 2.65055 0.00001 0.00000 0.03166 0.03181 2.68236 R50 2.04637 -0.00001 0.00000 -0.03903 -0.03903 2.00735 R51 2.69900 0.00000 0.00000 0.00833 0.00833 2.70732 A1 1.55861 0.00001 0.00000 0.01505 0.01465 1.57326 A2 1.88946 0.00001 0.00000 0.01107 0.01107 1.90053 A3 2.10529 0.00001 0.00000 0.01692 0.01673 2.12202 A4 1.90548 0.00000 0.00000 0.01937 0.01956 1.92505 A5 2.27241 -0.00001 0.00000 -0.03624 -0.03641 2.23600 A6 1.96611 -0.00001 0.00000 -0.03219 -0.03162 1.93449 A7 1.79764 0.00002 0.00000 0.06851 0.06929 1.86694 A8 1.79850 -0.00001 0.00000 -0.04038 -0.04117 1.75732 A9 1.87096 0.00000 0.00000 0.01820 0.01854 1.88950 A10 1.90226 0.00001 0.00000 0.03159 0.03169 1.93395 A11 1.92563 -0.00001 0.00000 -0.02841 -0.02851 1.89712 A12 1.92213 -0.00001 0.00000 -0.03502 -0.03498 1.88714 A13 1.90777 0.00001 0.00000 0.02778 0.02754 1.93531 A14 1.93408 -0.00001 0.00000 -0.01351 -0.01326 1.92082 A15 1.94922 0.00000 0.00000 0.00535 0.00536 1.95459 A16 1.98213 -0.00001 0.00000 -0.00944 -0.00947 1.97266 A17 1.85352 0.00000 0.00000 0.00181 0.00183 1.85535 A18 1.92216 0.00000 0.00000 0.00892 0.00893 1.93109 A19 1.88862 -0.00000 0.00000 -0.01359 -0.01359 1.87503 A20 1.86254 0.00000 0.00000 0.00615 0.00618 1.86872 A21 1.96112 0.00001 0.00000 0.00171 0.00170 1.96282 A22 1.88668 -0.00001 0.00000 -0.03193 -0.03192 1.85476 A23 1.87191 0.00000 0.00000 0.02392 0.02397 1.89588 A24 1.89611 0.00001 0.00000 0.03752 0.03764 1.93375 A25 1.94482 -0.00001 0.00000 -0.02204 -0.02199 1.92283 A26 1.90163 -0.00000 0.00000 -0.01072 -0.01046 1.89118 A27 2.15159 0.00002 0.00000 0.04833 0.04849 2.20008 A28 2.10894 -0.00001 0.00000 -0.01621 -0.01604 2.09289 A29 2.02262 -0.00001 0.00000 -0.03211 -0.03244 1.99018 A30 1.93313 0.00001 0.00000 0.03735 0.03716 1.97029 A31 1.93263 0.00000 0.00000 -0.00170 -0.00174 1.93089 A32 1.91402 0.00001 0.00000 0.01801 0.01784 1.93185 A33 1.89956 -0.00001 0.00000 -0.01793 -0.01798 1.88158 A34 1.89535 -0.00001 0.00000 -0.03145 -0.03176 1.86359 A35 1.88818 -0.00000 0.00000 -0.00616 -0.00616 1.88202 A36 1.97696 -0.00001 0.00000 -0.02703 -0.02669 1.95027 A37 2.10120 -0.00001 0.00000 -0.06518 -0.06535 2.03584 A38 2.20440 0.00002 0.00000 0.09229 0.09212 2.29651 A39 2.08498 -0.00001 0.00000 -0.03152 -0.03180 2.05318 A40 2.03266 -0.00001 0.00000 -0.01365 -0.01394 2.01872 A41 2.16554 0.00001 0.00000 0.04517 0.04574 2.21128 A42 2.13593 0.00000 0.00000 0.00488 0.00394 2.13987 A43 2.06374 0.00002 0.00000 0.05876 0.05923 2.12296 A44 2.08348 -0.00002 0.00000 -0.06364 -0.06317 2.02031 A45 1.99601 0.00001 0.00000 0.00971 0.00962 2.00563 A46 2.08198 0.00001 0.00000 -0.00638 -0.00635 2.07563 A47 2.20519 -0.00002 0.00000 -0.00333 -0.00331 2.20188 A48 2.04300 0.00000 0.00000 0.01510 0.01605 2.05906 A49 2.11324 -0.00001 0.00000 -0.02482 -0.02530 2.08794 A50 2.12694 0.00000 0.00000 0.00972 0.00924 2.13619 A51 2.06422 0.00000 0.00000 0.01976 0.01914 2.08336 A52 2.11898 -0.00001 0.00000 -0.03333 -0.03302 2.08596 A53 2.09998 0.00000 0.00000 0.01357 0.01388 2.11386 A54 1.92624 -0.00000 0.00000 -0.00957 -0.00994 1.91630 A55 2.14720 -0.00001 0.00000 -0.03110 -0.03092 2.11628 A56 2.20973 0.00001 0.00000 0.04069 0.04087 2.25060 A57 1.92703 0.00000 0.00000 0.03442 0.03397 1.96100 A58 2.10180 -0.00001 0.00000 -0.06155 -0.06133 2.04047 A59 2.25435 0.00001 0.00000 0.02712 0.02734 2.28169 A60 2.06565 0.00001 0.00000 0.03882 0.03864 2.10429 A61 2.08248 0.00000 0.00000 0.01399 0.01381 2.09629 A62 2.13505 -0.00001 0.00000 -0.05281 -0.05244 2.08261 A63 2.12227 -0.00002 0.00000 0.01166 0.01178 2.13405 A64 2.09339 0.00002 0.00000 0.00870 0.00882 2.10221 A65 2.06752 0.00000 0.00000 -0.02036 -0.02059 2.04693 A66 1.99689 -0.00001 0.00000 -0.03799 -0.03793 1.95896 A67 2.12683 0.00001 0.00000 0.02901 0.02894 2.15576 A68 2.15946 0.00000 0.00000 0.00894 0.00886 2.16832 A69 2.11246 0.00000 0.00000 0.01375 0.01351 2.12597 A70 2.10189 -0.00002 0.00000 -0.02456 -0.02447 2.07743 A71 2.06883 0.00002 0.00000 0.01085 0.01093 2.07976 A72 2.11184 0.00000 0.00000 0.03611 0.03609 2.14793 A73 2.07825 0.00001 0.00000 0.01002 0.01003 2.08828 A74 2.09309 -0.00001 0.00000 -0.04613 -0.04612 2.04698 A75 2.09301 -0.00000 0.00000 -0.00276 -0.00274 2.09027 A76 2.09719 -0.00000 0.00000 -0.01050 -0.01051 2.08667 A77 2.09299 0.00001 0.00000 0.01326 0.01325 2.10624 A78 2.09338 -0.00000 0.00000 -0.01254 -0.01233 2.08105 A79 2.09729 0.00000 0.00000 0.01057 0.01046 2.10775 A80 2.09252 0.00000 0.00000 0.00198 0.00187 2.09439 A81 2.08816 -0.00000 0.00000 -0.01420 -0.01396 2.07420 A82 2.09665 0.00000 0.00000 0.02023 0.02011 2.11676 A83 2.09838 -0.00000 0.00000 -0.00603 -0.00615 2.09223 A84 3.14104 -0.00000 0.00000 -0.01863 -0.01863 3.12241 A85 3.14131 -0.00000 0.00000 0.00864 0.00864 3.14994 D1 0.00915 0.00000 0.00000 0.00159 0.00170 0.01085 D2 3.11480 0.00000 0.00000 0.00585 0.00593 3.12073 D3 -0.00522 -0.00000 0.00000 0.00318 0.00321 -0.00201 D4 3.13758 -0.00000 0.00000 0.00862 0.00838 -3.13723 D5 -2.77290 0.00001 0.00000 0.06181 0.06138 -2.71153 D6 -0.69287 0.00001 0.00000 0.04770 0.04805 -0.64482 D7 1.43451 0.00000 0.00000 0.03342 0.03351 1.46803 D8 3.14144 -0.00001 0.00000 -0.03162 -0.03255 3.10889 D9 -0.00302 -0.00001 0.00000 -0.01429 -0.01464 -0.01766 D10 -1.00814 -0.00001 0.00000 -0.04007 -0.04006 -1.04820 D11 1.08402 0.00000 0.00000 -0.01352 -0.01355 1.07047 D12 3.13207 -0.00000 0.00000 -0.03001 -0.03012 3.10196 D13 2.13700 -0.00001 0.00000 -0.06163 -0.06154 2.07547 D14 -2.05403 0.00000 0.00000 -0.03508 -0.03503 -2.08906 D15 -0.00597 -0.00000 0.00000 -0.05157 -0.05159 -0.05757 D16 -0.00062 0.00001 0.00000 0.01001 0.00960 0.00898 D17 -3.13716 0.00000 0.00000 0.00631 0.00628 -3.13088 D18 3.13774 0.00001 0.00000 0.02967 0.02912 -3.11632 D19 0.00121 0.00000 0.00000 0.02596 0.02580 0.02700 D20 -0.01041 -0.00000 0.00000 -0.00566 -0.00554 -0.01595 D21 -3.11353 -0.00000 0.00000 -0.00614 -0.00611 -3.11964 D22 0.00638 0.00000 0.00000 0.00879 0.00875 0.01512 D23 -3.13557 0.00000 0.00000 -0.00035 -0.00046 -3.13602 D24 0.00579 0.00000 0.00000 0.01403 0.01376 0.01955 D25 -3.13911 0.00000 0.00000 -0.00003 -0.00002 -3.13913 D26 0.00388 -0.00001 0.00000 -0.00150 -0.00146 0.00242 D27 3.14019 0.00000 0.00000 0.00210 0.00191 -3.14108 D28 -0.00619 0.00000 0.00000 -0.00806 -0.00760 -0.01379 D29 3.13878 0.00000 0.00000 0.00625 0.00625 -3.13815 D30 -0.91538 0.00000 0.00000 0.00816 0.00796 -0.90743 D31 1.27111 0.00000 0.00000 0.01705 0.01683 1.28793 D32 -2.97060 0.00001 0.00000 0.02055 0.02033 -2.95027 D33 -2.98259 -0.00001 0.00000 -0.02107 -0.02108 -3.00367 D34 -0.79610 -0.00000 0.00000 -0.01218 -0.01221 -0.80831 D35 1.24538 -0.00000 0.00000 -0.00869 -0.00870 1.23667 D36 1.17187 -0.00000 0.00000 0.00013 0.00038 1.17225 D37 -2.92483 0.00000 0.00000 0.00902 0.00925 -2.91558 D38 -0.88335 0.00000 0.00000 0.01251 0.01276 -0.87060 D39 1.14401 -0.00001 0.00000 -0.03092 -0.03089 1.11312 D40 -0.94266 -0.00000 0.00000 -0.01708 -0.01715 -0.95981 D41 -3.03782 -0.00000 0.00000 -0.01455 -0.01453 -3.05235 D42 -3.09130 -0.00000 0.00000 -0.01042 -0.01063 -3.10193 D43 1.10522 -0.00000 0.00000 0.00341 0.00311 1.10832 D44 -0.98994 0.00000 0.00000 0.00594 0.00573 -0.98421 D45 -0.97824 0.00000 0.00000 -0.00771 -0.00742 -0.98566 D46 -3.06491 0.00000 0.00000 0.00613 0.00632 -3.05859 D47 1.12312 0.00001 0.00000 0.00866 0.00894 1.13206 D48 -3.10131 -0.00000 0.00000 -0.00156 -0.00180 -3.10311 D49 0.05089 -0.00000 0.00000 -0.00253 -0.00280 0.04809 D50 1.12867 -0.00001 0.00000 -0.02371 -0.02368 1.10499 D51 -2.00231 -0.00001 0.00000 -0.02468 -0.02468 -2.02699 D52 -0.99285 0.00001 0.00000 0.01038 0.01063 -0.98221 D53 2.15936 0.00000 0.00000 0.00941 0.00963 2.16899 D54 1.12927 -0.00000 0.00000 0.00283 0.00278 1.13205 D55 -0.97983 -0.00000 0.00000 0.00164 0.00164 -0.97819 D56 -3.06228 -0.00000 0.00000 -0.00112 -0.00102 -3.06330 D57 -1.09006 0.00000 0.00000 0.00428 0.00418 -1.08588 D58 3.08403 0.00000 0.00000 0.00309 0.00305 3.08707 D59 1.00158 -0.00000 0.00000 0.00033 0.00039 1.00196 D60 -3.11989 -0.00000 0.00000 -0.00021 -0.00027 -3.12016 D61 1.05419 -0.00000 0.00000 -0.00140 -0.00140 1.05279 D62 -1.02826 -0.00000 0.00000 -0.00416 -0.00406 -1.03232 D63 1.92210 -0.00000 0.00000 0.00691 0.00692 1.92903 D64 -1.26047 -0.00000 0.00000 0.00852 0.00851 -1.25196 D65 -2.16020 0.00000 0.00000 0.01397 0.01395 -2.14625 D66 0.94041 0.00000 0.00000 0.01557 0.01554 0.95595 D67 -0.11410 -0.00000 0.00000 0.00600 0.00603 -0.10807 D68 2.98651 -0.00000 0.00000 0.00761 0.00762 2.99413 D69 0.00754 -0.00000 0.00000 -0.00246 -0.00244 0.00510 D70 -3.13477 -0.00000 0.00000 -0.00310 -0.00310 -3.13787 D71 3.13901 -0.00000 0.00000 -0.00147 -0.00144 3.13757 D72 -0.00330 -0.00000 0.00000 -0.00212 -0.00210 -0.00540 D73 3.13479 0.00000 0.00000 0.00339 0.00336 3.13814 D74 0.00236 0.00000 0.00000 0.00489 0.00489 0.00726 D75 0.00305 0.00000 0.00000 0.00202 0.00200 0.00505 D76 -3.12937 0.00000 0.00000 0.00351 0.00354 -3.12583 D77 -3.14074 0.00000 0.00000 0.00098 0.00100 -3.13974 D78 0.00144 -0.00000 0.00000 0.00020 0.00023 0.00167 D79 0.00155 0.00000 0.00000 0.00161 0.00166 0.00321 D80 -3.13945 0.00000 0.00000 0.00083 0.00089 -3.13857 D81 -0.00115 -0.00000 0.00000 -0.00150 -0.00153 -0.00268 D82 -3.14044 -0.00000 0.00000 -0.00080 -0.00081 -3.14125 D83 3.13118 -0.00000 0.00000 -0.00239 -0.00238 3.12880 D84 -0.00812 -0.00000 0.00000 -0.00168 -0.00166 -0.00978 D85 0.00071 0.00000 0.00000 -0.00731 -0.00742 -0.00671 D86 3.14096 -0.00000 0.00000 -0.01344 -0.01358 3.12738 D87 -3.14050 0.00000 0.00000 0.00259 0.00256 -3.13794 D88 -0.00025 0.00000 0.00000 -0.00354 -0.00360 -0.00385 D89 -3.09096 -0.00001 0.00000 -0.11321 -0.11318 3.07904 D90 0.05140 -0.00001 0.00000 -0.11484 -0.11487 -0.06347 D91 0.05023 -0.00001 0.00000 -0.12355 -0.12352 -0.07328 D92 -3.09059 -0.00001 0.00000 -0.12518 -0.12521 3.06739 D93 -3.14147 0.00000 0.00000 0.00113 0.00117 -3.14030 D94 0.00061 -0.00000 0.00000 -0.00087 -0.00083 -0.00022 D95 -0.00047 0.00000 0.00000 0.00191 0.00195 0.00148 D96 -3.14158 -0.00000 0.00000 -0.00010 -0.00005 3.14156 D97 3.14129 -0.00000 0.00000 -0.00112 -0.00106 3.14023 D98 -0.00079 0.00000 0.00000 0.00091 0.00093 0.00014 D99 -0.00258 -0.00000 0.00000 -0.00188 -0.00186 -0.00443 D100 3.13853 0.00000 0.00000 0.00015 0.00014 3.13867 D101 -3.13941 -0.00000 0.00000 -0.00810 -0.00814 3.13564 D102 0.00593 -0.00000 0.00000 -0.01975 -0.01966 -0.01373 D103 0.00142 -0.00000 0.00000 -0.00648 -0.00648 -0.00506 D104 -3.13642 -0.00000 0.00000 -0.01813 -0.01801 3.12876 D105 3.13985 0.00000 0.00000 0.00835 0.00840 -3.13493 D106 -0.00125 0.00000 0.00000 0.00510 0.00506 0.00380 D107 -0.00099 0.00000 0.00000 0.00676 0.00678 0.00578 D108 3.14108 -0.00000 0.00000 0.00351 0.00343 -3.13867 D109 -0.00084 -0.00000 0.00000 0.00157 0.00157 0.00073 D110 -3.14073 -0.00000 0.00000 -0.00121 -0.00123 3.14123 D111 3.13707 0.00000 0.00000 0.01292 0.01304 -3.13308 D112 -0.00282 0.00000 0.00000 0.01014 0.01023 0.00742 D113 -0.00001 -0.00000 0.00000 -0.00213 -0.00218 -0.00219 D114 -3.14077 -0.00000 0.00000 -0.00475 -0.00480 3.13761 D115 3.14110 0.00000 0.00000 0.00117 0.00110 -3.14099 D116 0.00033 -0.00000 0.00000 -0.00146 -0.00152 -0.00119 D117 -0.00019 0.00000 0.00000 0.00318 0.00319 0.00300 D118 3.14119 0.00000 0.00000 0.00235 0.00229 -3.13970 D119 3.13970 0.00000 0.00000 0.00593 0.00600 -3.13749 D120 -0.00210 0.00000 0.00000 0.00510 0.00511 0.00300 D121 0.00061 -0.00000 0.00000 -0.00291 -0.00298 -0.00237 D122 -3.14077 -0.00000 0.00000 -0.00208 -0.00210 3.14031 D123 3.14138 0.00000 0.00000 -0.00029 -0.00037 3.14100 D124 -0.00000 0.00000 0.00000 0.00054 0.00050 0.00050 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.508749 0.001800 NO RMS Displacement 0.133234 0.001200 NO Predicted change in Energy=-2.052937D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754783 -1.695011 2.391359 2 9 0 -3.445104 -1.139489 1.749624 3 9 0 -7.138992 -1.100922 -1.166714 4 8 0 -1.082817 0.233125 -1.408867 5 7 0 -2.111325 2.061071 0.688116 6 7 0 1.592301 -0.972613 0.031322 7 7 0 -1.841679 2.824381 -0.367831 8 7 0 -3.462499 3.795950 0.845232 9 7 0 8.904612 0.926981 -1.435090 10 6 0 -1.622742 -0.243406 -0.243235 11 6 0 -0.901529 -1.561256 0.121449 12 6 0 -1.404702 0.763335 0.917259 13 6 0 -3.068604 -0.473536 -0.449910 14 6 0 -0.894437 -2.542066 -1.032738 15 6 0 0.479372 -1.346393 0.636424 16 6 0 -3.932348 -0.894033 0.467547 17 6 0 -3.649845 -0.250725 -1.738992 18 6 0 2.682691 -0.934610 0.951880 19 6 0 -5.320783 -1.123355 0.283292 20 6 0 -4.981786 -0.450270 -1.993046 21 6 0 -3.056021 2.612789 1.421360 22 6 0 2.371744 -1.297048 2.220910 23 6 0 -5.839411 -0.903288 -0.936134 24 6 0 3.967758 -0.545146 0.480921 25 6 0 -2.622523 3.830872 -0.308608 26 6 0 5.061438 -0.413557 1.330098 27 6 0 4.168394 -0.286463 -0.837164 28 6 0 6.355055 -0.027022 0.843209 29 6 0 5.420943 0.095930 -1.365351 30 6 0 6.532205 0.223124 -0.491433 31 6 0 7.809671 0.608739 -1.012854 32 1 0 -1.480795 -2.014327 0.933623 33 1 0 -0.344104 1.006963 1.025806 34 1 0 -1.758109 0.334634 1.860128 35 1 0 -0.314635 -2.183247 -1.895330 36 1 0 -1.919988 -2.743257 -1.376865 37 1 0 -0.446892 -3.502007 -0.725499 38 1 0 -1.217321 1.186897 -1.448158 39 1 0 -3.055844 0.078687 -2.579225 40 1 0 -5.921028 -1.464803 1.114883 41 1 0 -5.367170 -0.267059 -2.983930 42 1 0 -3.405977 2.144152 2.330530 43 1 0 2.989904 -1.370968 3.105296 44 1 0 -2.630194 4.624786 -1.043008 45 1 0 4.931637 -0.599591 2.379045 46 1 0 3.329872 -0.375758 -1.542790 47 1 0 7.170911 0.063526 1.528147 48 1 0 5.537516 0.286101 -2.403910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.284797 0.000000 3 F 8.678970 4.706519 0.000000 4 O 4.640711 4.176187 6.206092 0.000000 5 N 5.022326 3.626204 6.222221 2.965898 0.000000 6 N 2.606351 5.325021 8.814036 3.268670 4.832334 7 N 5.897428 4.771463 6.641366 2.893827 1.330555 8 N 7.094126 5.017647 6.445454 4.841236 2.204577 9 N 9.377433 12.920070 16.173486 10.011537 11.275861 10 C 3.834171 2.845251 5.658370 1.370146 2.533129 11 C 2.813139 3.049364 6.385704 2.365277 3.860825 12 C 3.588845 2.911496 6.379692 2.407404 1.495306 13 C 4.917631 2.328775 4.180368 2.315668 2.938660 14 C 3.893825 4.026744 6.410095 2.806893 5.062709 15 C 1.810299 4.084549 7.832690 3.019690 4.280794 16 C 5.129505 1.393333 3.605021 3.593221 3.478134 17 C 6.208583 3.605865 3.636549 2.633007 3.688129 18 C 2.523318 6.182899 10.048958 4.595191 5.659175 19 C 6.456257 2.380875 2.325705 4.760651 4.539282 20 C 7.326705 4.104143 2.399940 4.001281 4.662082 21 C 5.832689 3.786653 6.095936 4.191243 1.317001 22 C 1.673914 5.838035 10.097948 5.239342 5.807265 23 C 7.428488 3.605800 1.334592 4.913258 5.032320 24 C 3.910904 7.544096 11.242041 5.448423 6.617443 25 C 7.016508 5.442191 6.742212 4.065101 2.094511 26 C 4.616890 8.547762 12.472250 6.758106 7.614752 27 C 4.905110 8.086067 11.341469 5.307734 6.875483 28 C 6.044998 9.904660 13.685114 7.775697 8.721455 29 C 6.252470 9.478192 12.618394 6.505353 8.050687 30 C 6.735602 10.316286 13.751754 7.670095 8.915156 31 C 8.165008 11.719963 15.046898 8.909223 10.169991 32 H 2.687893 2.299937 6.104172 3.270579 4.131188 33 H 3.220707 3.840231 7.444516 2.659353 2.085245 34 H 3.273575 2.243034 6.338492 3.339558 2.116355 35 H 4.444967 4.916804 6.947961 2.581783 5.283609 36 H 4.738431 3.830533 5.475348 3.092042 5.232812 37 H 3.797902 4.549395 7.123488 3.850013 5.976326 38 H 5.190036 4.538821 6.354488 0.964010 2.475295 39 H 6.509500 4.513802 4.478701 2.299223 3.936684 40 H 6.800650 2.576611 2.611806 5.714941 5.208431 41 H 8.271100 5.182857 2.671508 4.592024 5.431817 42 H 5.661696 3.334859 6.057773 4.799186 2.092977 43 H 2.368644 6.580331 10.996251 6.287913 6.606375 44 H 7.949389 6.456760 7.288916 4.670644 3.136662 45 H 4.318125 8.417687 12.590624 7.156490 7.716325 46 H 4.883547 7.571233 10.500686 4.456512 6.365666 47 H 6.708523 10.686256 14.607927 8.762354 9.531828 48 H 7.056481 9.998580 12.812039 6.694903 8.438951 6 7 8 9 10 6 N 0.000000 7 N 5.135047 0.000000 8 N 6.996616 2.245556 0.000000 9 N 7.696020 10.964577 12.898693 0.000000 10 C 3.308115 3.078113 4.570105 10.659058 0.000000 11 C 2.563944 4.511884 5.981813 10.235943 1.545921 12 C 3.574972 2.467857 3.665579 10.575552 1.551714 13 C 4.712186 3.519708 4.478957 12.095038 1.478577 14 C 3.127183 5.489821 7.091696 10.402766 2.537239 15 C 1.320783 4.877619 6.482719 8.969062 2.531653 16 C 5.542401 4.346879 4.728567 13.104338 2.502559 17 C 5.579894 3.821757 4.805090 12.613237 2.519223 18 C 1.427523 6.028398 7.755831 6.919209 4.521374 19 C 6.919317 5.302146 5.288531 14.474757 3.837584 20 C 6.898516 4.819225 5.328643 13.965679 3.793125 21 C 6.032761 2.172695 1.377322 12.412010 3.603195 22 C 2.346718 6.437445 7.865717 7.809675 4.810207 23 C 7.494739 5.495485 5.559300 14.865567 4.323870 24 C 2.455131 6.769317 8.613161 5.496434 5.645277 25 C 6.399512 1.275244 1.427629 11.940536 4.195661 26 C 3.746234 7.811545 9.519061 4.920701 6.868958 27 C 2.803806 6.783701 8.816296 4.925619 5.821672 28 C 4.923122 8.762624 10.535629 3.549790 8.054343 29 C 4.213192 7.822095 9.873822 3.582103 7.140574 30 C 5.109376 8.769479 10.697937 2.648437 8.172051 31 C 6.499744 9.923391 11.860548 1.215919 9.502046 32 H 3.367972 5.023656 6.139567 11.050737 2.131034 33 H 2.942343 2.736415 4.187533 9.570850 2.192899 34 H 4.034683 3.342099 3.989444 11.176000 2.185541 35 H 2.968843 5.453573 7.291812 9.740629 2.864183 36 H 4.177839 5.658876 7.076600 11.430048 2.760928 37 H 3.336004 6.488185 8.051164 10.371600 3.497667 38 H 3.840093 2.058709 4.136135 10.125278 1.913628 39 H 5.433732 3.728713 5.070534 12.044965 2.759415 40 H 7.607000 6.102182 5.813140 15.232288 4.670284 41 H 7.617335 5.369363 5.899008 14.405152 4.640335 42 H 6.323240 3.192318 2.222102 12.931049 3.937592 43 H 3.400191 7.280643 8.569622 7.802528 5.810384 44 H 7.093273 2.078239 2.223770 12.119375 5.035265 45 H 4.099038 8.071353 9.598691 5.715119 7.068459 46 H 2.419343 6.194059 8.321183 5.725946 5.121987 47 H 5.868131 9.614772 11.290118 3.540063 8.975542 48 H 4.804106 8.064800 10.191968 3.561836 7.497879 11 12 13 14 15 11 C 0.000000 12 C 2.508031 0.000000 13 C 2.491144 2.483459 0.000000 14 C 1.514657 3.871503 3.057042 0.000000 15 C 1.489380 2.842457 3.811842 2.470443 0.000000 16 C 3.122633 3.055831 1.328381 3.767728 4.438065 17 C 3.568189 3.622796 1.431509 3.652576 4.888100 18 C 3.732148 4.426172 5.937592 4.395278 2.263557 19 C 4.443846 4.392858 2.456046 4.830861 5.815175 20 C 4.727988 4.768463 2.458063 4.690865 6.127103 21 C 4.873834 2.530109 3.609323 6.104718 5.365655 22 C 3.897673 4.495134 6.116276 4.775378 2.468624 23 C 5.092552 5.087174 2.845782 5.210345 6.526585 24 C 4.987149 5.546697 7.098026 5.469900 3.582599 25 C 5.676426 3.520741 4.329767 6.642664 6.108921 26 C 6.191527 6.585323 8.322836 6.751740 4.727229 27 C 5.314899 5.936285 7.249766 5.546013 4.111422 28 C 7.452035 7.800255 9.522441 7.899352 6.025541 29 C 6.703021 7.228082 8.557730 6.852276 5.523271 30 C 7.669422 8.079031 9.626142 7.943192 6.353915 31 C 9.048785 9.415621 10.946465 9.256860 7.763758 32 H 1.095650 2.778752 2.609470 2.118702 2.092061 33 H 2.779269 1.093620 3.434023 4.139575 2.523494 34 H 2.711297 1.094387 2.776114 4.170133 3.054444 35 H 2.190597 4.216782 3.549183 1.099539 2.782184 36 H 2.163176 4.221932 2.707433 1.100298 3.429502 37 H 2.165762 4.670031 4.015091 1.102805 2.712834 38 H 3.180524 2.410335 2.679699 3.765899 3.693482 39 H 3.824150 3.926883 2.199795 3.732512 4.986883 40 H 5.117772 5.039925 3.401103 5.571300 6.419351 41 H 5.591089 5.655275 3.427433 5.384064 6.960890 42 H 4.988222 2.812311 3.833661 6.291268 5.490888 43 H 4.907423 5.353067 7.081694 5.795076 3.521180 44 H 6.527738 4.500587 5.151394 7.374058 6.938651 45 H 6.328298 6.644064 8.486621 7.025426 4.839122 46 H 4.698920 5.455783 6.491875 4.774707 3.717049 47 H 8.353622 8.625779 10.442644 8.854213 6.896356 48 H 7.159012 7.710532 8.857791 7.158817 6.123192 16 17 18 19 20 16 C 0.000000 17 C 2.315700 0.000000 18 C 6.632870 6.914441 0.000000 19 C 1.419258 2.764625 8.033569 0.000000 20 C 2.711598 1.370557 8.225045 2.397848 0.000000 21 C 3.738384 4.305830 6.762933 4.514768 4.974844 22 C 6.555782 7.282523 1.355909 7.934703 8.517561 23 C 2.367973 2.421698 8.728792 1.343281 1.434507 24 C 7.907817 7.939935 1.422984 9.308619 9.285680 25 C 4.964150 4.445315 7.241819 5.672329 5.170264 26 C 9.047819 9.237547 2.464342 10.458974 10.578798 27 C 8.227602 7.870161 2.414143 9.591679 9.224353 28 C 10.330706 10.335174 3.784413 11.740556 11.693906 29 C 9.582463 9.085096 3.732238 10.935692 10.435952 30 C 10.567618 10.269132 4.271096 11.954353 11.631005 31 C 11.930000 11.514619 5.703335 13.307478 12.872592 32 H 2.735397 3.867549 4.301249 3.995281 4.823753 33 H 4.098894 4.489300 3.596757 5.464149 5.722332 34 H 2.859408 4.107916 4.707080 4.159903 5.084792 35 H 4.509225 3.857811 4.318525 5.561591 4.979463 36 H 3.297132 3.055528 5.466160 4.116505 3.874541 37 H 4.513677 4.675137 4.381714 5.516381 5.611152 38 H 3.920659 2.840513 5.046886 5.017329 4.141064 39 H 3.316212 1.080435 6.813682 3.843027 2.081502 40 H 2.167872 3.844068 8.621580 1.080936 3.401569 41 H 3.790053 2.121166 8.985348 3.377889 1.078860 42 H 3.602547 4.728204 6.960699 4.305145 5.282756 43 H 7.423124 8.295079 2.218556 8.780236 9.507293 44 H 5.868113 5.029383 7.944382 6.483785 5.673513 45 H 9.072527 9.524798 2.684548 10.477530 10.835748 46 H 7.553138 6.983593 2.637146 8.872841 8.324178 47 H 11.194827 11.307595 4.633841 12.609551 12.662971 48 H 9.965756 9.227020 4.571814 11.274320 10.553045 21 22 23 24 25 21 C 0.000000 22 C 6.736968 0.000000 23 C 5.066344 8.805966 0.000000 24 C 7.758250 2.477939 9.915487 0.000000 25 C 2.159730 7.591885 5.757988 7.950138 0.000000 26 C 8.663730 2.967922 11.144692 1.390881 8.929937 27 C 8.105477 3.687961 10.027285 1.358131 7.959169 28 C 9.791384 4.402022 12.354712 2.469593 9.839051 29 C 9.271421 4.909102 11.312747 2.435456 8.931060 30 C 10.064957 5.193955 12.430747 2.848175 9.841662 31 C 11.313924 6.607595 13.732791 4.280550 10.941150 32 H 4.912172 4.124761 4.871133 5.661287 6.083833 33 H 3.176418 3.756670 6.139761 4.614987 3.866046 34 H 2.658398 4.455136 5.099858 5.954980 4.204082 35 H 6.443415 4.994538 5.751653 5.164188 6.634279 36 H 6.148810 5.783983 4.352196 6.553519 6.697305 37 H 6.986221 4.635502 5.989739 5.448634 7.660174 38 H 3.694336 5.702055 5.098506 5.797099 3.203712 39 H 4.735648 7.375138 3.378205 7.686654 4.407081 40 H 4.992890 8.367885 2.128057 9.951671 6.399268 41 H 5.748175 9.383071 2.195739 9.961095 5.611014 42 H 1.081055 6.725767 5.087198 8.063830 3.228602 43 H 7.433651 1.081538 9.721558 2.919850 8.379332 44 H 3.209762 8.410747 6.392973 8.519597 1.081528 45 H 8.662518 2.657914 11.273780 2.129531 9.160667 46 H 7.648348 3.991519 9.204460 2.128614 7.392560 47 H 10.540412 5.036178 13.276894 3.424522 10.652601 48 H 9.689945 5.823868 11.532714 3.387825 9.140127 26 27 28 29 30 26 C 0.000000 27 C 2.347489 0.000000 28 C 1.435241 2.769919 0.000000 29 C 2.766634 1.412121 2.401129 0.000000 30 C 2.426210 2.442706 1.369389 1.419442 0.000000 31 C 3.753305 3.753818 2.442349 2.468451 1.432654 32 H 6.746886 6.167215 8.084436 7.574461 8.440684 33 H 5.597352 5.050371 6.780944 6.307407 7.085200 34 H 6.880911 6.540993 8.184641 7.873975 8.618097 35 H 6.514395 4.981471 7.525534 6.194544 7.391939 36 H 7.841903 6.587526 8.987936 7.870856 9.001276 37 H 6.641212 5.626105 7.797618 6.912746 7.914492 38 H 7.050033 5.616941 8.004051 6.727824 7.867613 39 H 9.023047 7.440278 10.014452 8.563277 9.813788 40 H 11.034762 10.343858 12.362978 11.714425 12.669347 41 H 11.286636 9.774250 12.333498 10.914895 12.167496 42 H 8.901677 8.562317 10.109593 9.786178 10.508154 43 H 2.891231 4.255347 4.271705 5.296076 5.293910 44 H 9.496195 8.389490 10.292319 9.243119 10.179805 45 H 1.073195 3.320330 2.170887 3.839750 3.387968 46 H 3.354584 1.099546 3.868636 2.150942 3.423295 47 H 2.171799 3.838268 1.069093 3.381682 2.124176 48 H 3.828705 2.158012 3.363063 1.062242 2.156603 31 32 33 34 35 31 C 0.000000 32 H 9.847944 0.000000 33 H 8.414200 3.229359 0.000000 34 H 9.993577 2.540262 1.774128 0.000000 35 H 8.635872 3.064545 4.325662 4.746241 0.000000 36 H 10.297312 2.462231 4.724446 4.469646 1.777519 37 H 9.227764 2.456589 4.838228 4.808801 1.767802 38 H 9.055956 3.998767 2.629711 3.458837 3.517482 39 H 10.990627 4.381961 4.605593 4.632222 3.619156 40 H 14.048449 4.477778 6.100790 4.596004 6.403841 41 H 13.352202 5.788271 6.552275 6.070605 5.512254 42 H 11.803664 4.790682 3.517182 2.492209 6.792693 43 H 6.641427 5.011709 4.592869 5.196456 6.048639 44 H 11.185720 7.021824 4.753403 5.253012 7.241380 45 H 4.609569 6.723839 5.678531 6.774567 6.949936 46 H 4.617214 5.653322 4.691237 6.162147 4.083348 47 H 2.676184 8.917564 7.590644 8.939302 8.532384 48 H 2.683621 8.104800 6.846609 8.450474 6.372127 36 37 38 39 40 36 H 0.000000 37 H 1.780446 0.000000 38 H 3.993110 4.806414 0.000000 39 H 3.270964 4.802530 2.426440 0.000000 40 H 4.883807 6.123999 5.977085 4.923217 0.000000 41 H 4.538423 6.306705 4.657664 2.371825 4.305998 42 H 6.311870 7.069272 4.470462 5.338018 4.563752 43 H 6.788224 5.570268 6.706516 8.424153 9.131006 44 H 7.409717 8.420949 3.738909 4.817485 7.250460 45 H 8.102279 6.854982 7.459806 9.425729 10.960248 46 H 5.761389 4.970447 4.809138 6.485221 9.686505 47 H 9.947943 8.707633 8.971220 11.020765 13.187321 48 H 8.114566 7.278734 6.881331 8.597650 12.113867 41 42 43 44 45 41 H 0.000000 42 H 6.156598 0.000000 43 H 10.398942 7.339185 0.000000 44 H 5.931978 4.258655 9.205596 0.000000 45 H 11.616261 8.777602 2.211964 9.807439 0.000000 46 H 8.816305 8.168490 4.765577 7.796000 4.242234 47 H 13.329351 10.809412 4.693185 11.112048 2.485579 48 H 10.934102 10.288505 6.291864 9.348140 4.901857 46 47 48 46 H 0.000000 47 H 4.937328 0.000000 48 H 2.460341 4.263636 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): 0.2842626 0.0610562 0.0581428 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 3085.4874975378 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.40D-06 NBF= 809 NBsUse= 802 1.00D-06 EigRej= 8.09D-07 NBFU= 802 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.013189 0.015958 -0.000628 Rot= 0.999993 -0.003551 -0.000634 0.000246 Ang= -0.41 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= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2025 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2113 114. Error on total polarization charges = 0.02000 SCF Done: E(RB3LYP) = -1795.77639426 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0033 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 -0.027212399 -0.004042559 -0.011588223 2 9 -0.010173554 -0.000308840 -0.008173452 3 9 -0.010517526 -0.001368654 -0.003029563 4 8 0.024604021 0.008322416 -0.024374360 5 7 0.014952560 -0.034242590 0.010852884 6 7 -0.012753798 -0.008824128 0.030129690 7 7 0.043093388 -0.030206102 -0.034509637 8 7 0.028084055 -0.029503371 -0.009648804 9 7 -0.101654457 -0.029149856 0.038350664 10 6 0.009397352 0.006708234 0.024561754 11 6 -0.001524066 -0.006251856 0.000858840 12 6 -0.000026225 0.017361913 0.002547803 13 6 -0.012102144 0.008955297 -0.052176192 14 6 0.000499818 -0.015342770 -0.017125684 15 6 0.037481915 0.002252693 0.016910166 16 6 -0.036865596 -0.019962233 0.046443948 17 6 0.001338430 -0.000937805 0.003805258 18 6 -0.037483230 -0.004841306 -0.016305431 19 6 0.022342768 -0.003977283 0.031567908 20 6 -0.022217555 -0.008292708 0.014569597 21 6 -0.027736699 0.045843569 -0.008338625 22 6 0.011839654 -0.000211450 0.014206933 23 6 0.023745542 0.015496310 -0.039474590 24 6 0.021538871 0.002614263 0.016838909 25 6 -0.050277993 0.025402756 0.046091030 26 6 0.037720778 0.010070409 -0.004615313 27 6 0.014633041 0.013925751 -0.066437929 28 6 -0.040145053 -0.014922714 0.033193474 29 6 -0.010543761 -0.006997636 0.028279037 30 6 -0.005612281 0.004116601 -0.033593358 31 6 0.098272838 0.027699494 -0.035685558 32 1 0.003062976 0.001568322 -0.001340849 33 1 -0.002189809 -0.002163786 -0.002646863 34 1 -0.000543183 0.006556378 -0.003983572 35 1 -0.003030116 0.000926733 0.005722434 36 1 0.004721359 0.000189646 0.001621702 37 1 -0.003544210 0.005719286 -0.000116206 38 1 0.000275893 0.008683896 -0.002381998 39 1 0.005415678 -0.000058069 0.004477659 40 1 -0.000295631 -0.000258869 0.000914226 41 1 -0.004034309 -0.000502044 -0.001319149 42 1 -0.003486444 0.005692196 -0.000746390 43 1 0.003706882 0.001846238 -0.004543247 44 1 -0.001469169 -0.000890900 0.002627855 45 1 0.003701594 -0.000273112 0.006854134 46 1 0.008185501 0.000743688 0.007703273 47 1 0.006443153 0.000504016 0.006994510 48 1 0.000381142 0.002330534 -0.013968695 ------------------------------------------------------------------- Cartesian Forces: Max 0.101654457 RMS 0.022579043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112487506 RMS 0.012591308 Search for a local minimum. Step number 22 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 16 17 18 19 20 22 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00031 0.00007 0.00226 0.00315 0.00687 Eigenvalues --- 0.00774 0.00892 0.01084 0.01410 0.01490 Eigenvalues --- 0.01600 0.01766 0.01775 0.01917 0.02040 Eigenvalues --- 0.02051 0.02112 0.02129 0.02152 0.02156 Eigenvalues --- 0.02161 0.02168 0.02179 0.02195 0.02210 Eigenvalues --- 0.02234 0.02253 0.02282 0.02288 0.02316 Eigenvalues --- 0.02376 0.02461 0.02480 0.02656 0.03005 Eigenvalues --- 0.03897 0.04776 0.05072 0.05263 0.05313 Eigenvalues --- 0.05500 0.05664 0.05914 0.06259 0.07104 Eigenvalues --- 0.07518 0.08086 0.09438 0.09614 0.13146 Eigenvalues --- 0.14259 0.15423 0.15876 0.15968 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16094 0.16158 0.16292 0.16704 0.17238 Eigenvalues --- 0.17899 0.18903 0.19753 0.20292 0.21987 Eigenvalues --- 0.22429 0.22487 0.22925 0.23716 0.23932 Eigenvalues --- 0.24066 0.24327 0.24814 0.24899 0.25067 Eigenvalues --- 0.25265 0.25339 0.25614 0.25898 0.26549 Eigenvalues --- 0.26874 0.27120 0.28344 0.29268 0.31075 Eigenvalues --- 0.31906 0.32358 0.33140 0.34550 0.34564 Eigenvalues --- 0.34700 0.34937 0.35000 0.35157 0.35356 Eigenvalues --- 0.35623 0.35684 0.35692 0.35723 0.35788 Eigenvalues --- 0.35836 0.35941 0.36104 0.36340 0.36449 Eigenvalues --- 0.37105 0.38809 0.39731 0.41275 0.41812 Eigenvalues --- 0.42276 0.43176 0.43813 0.44647 0.45526 Eigenvalues --- 0.46034 0.46799 0.47223 0.47321 0.47526 Eigenvalues --- 0.47992 0.48798 0.49011 0.50905 0.51293 Eigenvalues --- 0.51403 0.52318 0.53595 0.55210 0.61296 Eigenvalues --- 0.63493 0.65291 1.36076 RFO step: Lambda=-3.10799053D-04 EMin=-3.09955647D-04 I= 1 Eig= -3.10D-04 Dot1= 9.70D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.70D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.96D-07. Quartic linear search produced a step of -0.99904. Iteration 1 RMS(Cart)= 0.09731741 RMS(Int)= 0.00298820 Iteration 2 RMS(Cart)= 0.00894855 RMS(Int)= 0.00019384 Iteration 3 RMS(Cart)= 0.00002412 RMS(Int)= 0.00019367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42097 -0.01303 -0.08945 -0.01374 -0.10320 3.31777 R2 3.16324 0.02395 0.09085 -0.00195 0.08884 3.25207 R3 2.63302 -0.01102 -0.05306 -0.00226 -0.05532 2.57770 R4 2.52201 0.01097 0.04087 0.01673 0.05760 2.57962 R5 2.58920 0.03848 0.09112 0.00887 0.09999 2.68919 R6 1.82172 0.00865 0.01984 0.00219 0.02203 1.84375 R7 2.51438 0.01309 0.05764 0.00443 0.06202 2.57640 R8 2.82572 -0.01800 -0.06756 0.00384 -0.06371 2.76201 R9 2.48877 0.02812 0.05419 -0.00894 0.04523 2.53400 R10 2.49592 -0.02693 -0.04495 0.00101 -0.04389 2.45203 R11 2.69763 -0.02344 -0.08411 -0.00103 -0.08510 2.61252 R12 2.40986 0.04467 0.09208 -0.00052 0.09156 2.50142 R13 2.60276 -0.04049 -0.09738 0.00533 -0.09202 2.51074 R14 2.69783 -0.03415 -0.13170 -0.00167 -0.13332 2.56450 R15 2.29775 -0.11249 -0.11151 -0.00160 -0.11312 2.18463 R16 2.92137 0.01856 0.05044 -0.00848 0.04196 2.96333 R17 2.93231 0.00424 0.00402 -0.00041 0.00361 2.93592 R18 2.79411 0.04448 0.12337 -0.00023 0.12314 2.91725 R19 2.86229 0.01304 0.04621 0.00264 0.04886 2.91114 R20 2.81452 0.01182 0.04323 0.00084 0.04407 2.85859 R21 2.07048 -0.00326 -0.00817 0.00335 -0.00482 2.06566 R22 2.06664 -0.00287 -0.00635 -0.00021 -0.00655 2.06009 R23 2.06809 -0.00583 -0.01272 0.00135 -0.01137 2.05672 R24 2.51028 0.05350 0.12694 0.00197 0.12892 2.63920 R25 2.70516 -0.00607 -0.06120 -0.00352 -0.06479 2.64037 R26 2.07783 -0.00578 -0.01970 -0.00032 -0.02003 2.05780 R27 2.07926 -0.00494 -0.01681 0.00191 -0.01490 2.06436 R28 2.08400 -0.00645 -0.02050 0.00020 -0.02030 2.06370 R29 2.68201 -0.01888 -0.06466 0.00414 -0.06045 2.62156 R30 2.58998 0.00942 0.04238 0.00424 0.04654 2.63652 R31 2.04173 -0.00052 0.00157 0.00037 0.00194 2.04367 R32 2.56230 0.01276 0.03194 0.00286 0.03480 2.59709 R33 2.68905 0.03797 0.09672 -0.00083 0.09589 2.78494 R34 2.53843 0.02836 0.07843 -0.00560 0.07291 2.61134 R35 2.04267 0.00095 0.00150 -0.00089 0.00061 2.04328 R36 2.71083 -0.02281 -0.09577 -0.00425 -0.10002 2.61080 R37 2.03875 0.00257 0.00639 -0.00148 0.00491 2.04366 R38 2.04290 -0.00197 -0.00400 0.00106 -0.00294 2.03996 R39 2.04381 -0.00172 -0.00654 0.00000 -0.00653 2.03728 R40 2.62838 0.01398 0.02769 0.00016 0.02783 2.65622 R41 2.56650 0.04671 0.08772 -0.00210 0.08563 2.65212 R42 2.04379 -0.00243 -0.00429 0.00071 -0.00358 2.04021 R43 2.71221 -0.03675 -0.09377 -0.00254 -0.09632 2.61590 R44 2.02805 0.00630 0.01786 0.00300 0.02086 2.04891 R45 2.66852 -0.02349 -0.04695 0.00195 -0.04499 2.62353 R46 2.07784 -0.01125 -0.03418 0.00001 -0.03417 2.04367 R47 2.58777 0.02946 0.06607 -0.00095 0.06511 2.65288 R48 2.02029 0.00944 0.02578 0.00115 0.02693 2.04723 R49 2.68236 -0.00812 -0.03178 -0.00209 -0.03386 2.64849 R50 2.00735 0.01412 0.03899 0.00081 0.03980 2.04715 R51 2.70732 -0.00438 -0.00832 0.00268 -0.00563 2.70169 A1 1.57326 -0.00888 -0.01464 0.00340 -0.01149 1.56177 A2 1.90053 0.00453 -0.01106 0.00635 -0.00471 1.89583 A3 2.12202 -0.00508 -0.01672 -0.00509 -0.02169 2.10032 A4 1.92505 -0.00435 -0.01955 0.00017 -0.01950 1.90555 A5 2.23600 0.00943 0.03637 0.00438 0.04081 2.27681 A6 1.93449 0.01417 0.03159 0.00118 0.03276 1.96725 A7 1.86694 -0.02822 -0.06923 0.00054 -0.06891 1.79803 A8 1.75732 0.01054 0.04113 -0.00021 0.04083 1.79815 A9 1.88950 -0.00307 -0.01852 0.00228 -0.01629 1.87321 A10 1.93395 -0.00647 -0.03166 0.00549 -0.02615 1.90781 A11 1.89712 0.00841 0.02848 -0.00429 0.02413 1.92125 A12 1.88714 0.00752 0.03495 0.00225 0.03725 1.92439 A13 1.93531 -0.00562 -0.02751 0.00032 -0.02714 1.90817 A14 1.92082 -0.00101 0.01325 -0.00581 0.00743 1.92826 A15 1.95459 -0.00230 -0.00536 -0.00191 -0.00728 1.94731 A16 1.97266 0.00318 0.00946 0.00357 0.01306 1.98572 A17 1.85535 0.00031 -0.00183 0.00795 0.00616 1.86150 A18 1.93109 -0.00115 -0.00893 0.00729 -0.00165 1.92945 A19 1.87503 0.00112 0.01358 -0.00654 0.00702 1.88205 A20 1.86872 -0.00113 -0.00618 -0.01152 -0.01774 1.85099 A21 1.96282 -0.00417 -0.00170 0.00656 0.00487 1.96769 A22 1.85476 0.00358 0.03189 -0.00245 0.02955 1.88431 A23 1.89588 -0.00281 -0.02395 -0.00270 -0.02665 1.86924 A24 1.93375 -0.00247 -0.03761 0.00622 -0.03149 1.90226 A25 1.92283 0.00561 0.02197 -0.00626 0.01568 1.93851 A26 1.89118 0.00025 0.01045 -0.00158 0.00882 1.90000 A27 2.20008 -0.00207 -0.04845 -0.00995 -0.05836 2.14171 A28 2.09289 0.00365 0.01603 0.00614 0.02220 2.11509 A29 1.99018 -0.00159 0.03241 0.00387 0.03620 2.02638 A30 1.97029 -0.00393 -0.03712 -0.00205 -0.03916 1.93113 A31 1.93089 0.00154 0.00174 -0.00101 0.00069 1.93158 A32 1.93185 -0.00146 -0.01782 0.00614 -0.01162 1.92024 A33 1.88158 0.00124 0.01797 -0.00277 0.01511 1.89669 A34 1.86359 0.00293 0.03173 -0.00066 0.03117 1.89476 A35 1.88202 -0.00010 0.00615 0.00025 0.00642 1.88844 A36 1.95027 0.00806 0.02666 0.00032 0.02692 1.97719 A37 2.03584 0.00979 0.06529 -0.00821 0.05711 2.09295 A38 2.29651 -0.01786 -0.09203 0.00820 -0.08382 2.21270 A39 2.05318 0.01277 0.03177 -0.00012 0.03162 2.08480 A40 2.01872 -0.00560 0.01392 0.00207 0.01596 2.03468 A41 2.21128 -0.00717 -0.04570 -0.00196 -0.04758 2.16370 A42 2.13987 0.00187 -0.00394 -0.00187 -0.00594 2.13393 A43 2.12296 -0.00809 -0.05917 -0.00163 -0.06073 2.06223 A44 2.02031 0.00622 0.06311 0.00352 0.06670 2.08701 A45 2.00563 -0.00826 -0.00961 -0.00304 -0.01275 1.99288 A46 2.07563 0.00195 0.00635 -0.00159 0.00475 2.08038 A47 2.20188 0.00631 0.00331 0.00435 0.00762 2.20950 A48 2.05906 -0.00424 -0.01604 -0.00563 -0.02153 2.03753 A49 2.08794 0.00182 0.02527 -0.00241 0.02279 2.11073 A50 2.13619 0.00242 -0.00924 0.00804 -0.00126 2.13492 A51 2.08336 0.00103 -0.01912 -0.00423 -0.02344 2.05993 A52 2.08596 0.00297 0.03299 -0.00154 0.03149 2.11744 A53 2.11386 -0.00400 -0.01387 0.00578 -0.00805 2.10581 A54 1.91630 0.00801 0.00993 0.00078 0.01044 1.92675 A55 2.11628 0.00255 0.03089 0.00433 0.03504 2.15133 A56 2.25060 -0.01057 -0.04083 -0.00517 -0.04609 2.20451 A57 1.96100 -0.00509 -0.03394 -0.00180 -0.03586 1.92514 A58 2.04047 0.00857 0.06127 0.00229 0.06362 2.10410 A59 2.28169 -0.00349 -0.02731 -0.00051 -0.02775 2.25394 A60 2.10429 -0.00358 -0.03860 -0.00501 -0.04365 2.06064 A61 2.09629 -0.00653 -0.01379 -0.00481 -0.01864 2.07765 A62 2.08261 0.01011 0.05239 0.00983 0.06229 2.14489 A63 2.13405 -0.00361 -0.01176 0.00129 -0.01047 2.12358 A64 2.10221 0.00221 -0.00881 0.00203 -0.00677 2.09544 A65 2.04693 0.00140 0.02057 -0.00332 0.01724 2.06417 A66 1.95896 0.01404 0.03789 -0.00128 0.03658 1.99554 A67 2.15576 -0.00498 -0.02891 0.00451 -0.02434 2.13143 A68 2.16832 -0.00904 -0.00885 -0.00354 -0.01233 2.15599 A69 2.12597 -0.00367 -0.01350 0.00074 -0.01277 2.11321 A70 2.07743 0.00649 0.02445 0.00386 0.02833 2.10576 A71 2.07976 -0.00282 -0.01092 -0.00469 -0.01558 2.06418 A72 2.14793 -0.00671 -0.03605 0.00108 -0.03497 2.11296 A73 2.08828 0.00268 -0.01002 0.00199 -0.00803 2.08025 A74 2.04698 0.00403 0.04608 -0.00308 0.04299 2.08997 A75 2.09027 0.00180 0.00273 0.00428 0.00700 2.09727 A76 2.08667 -0.00216 0.01050 -0.00357 0.00693 2.09360 A77 2.10624 0.00036 -0.01324 -0.00073 -0.01397 2.09227 A78 2.08105 -0.00023 0.01232 0.00269 0.01503 2.09608 A79 2.10775 -0.00108 -0.01045 -0.00306 -0.01351 2.09424 A80 2.09439 0.00132 -0.00187 0.00036 -0.00151 2.09287 A81 2.07420 0.00741 0.01395 -0.00554 0.00842 2.08262 A82 2.11676 -0.00440 -0.02009 0.00431 -0.01578 2.10097 A83 2.09223 -0.00301 0.00614 0.00122 0.00736 2.09959 A84 3.12241 0.00186 0.01861 -0.00105 0.01755 3.13997 A85 3.14994 -0.00046 -0.00863 0.02284 0.01421 3.16415 D1 0.01085 0.00014 -0.00170 -0.02507 -0.02717 -0.01632 D2 3.12073 -0.00059 -0.00592 -0.01639 -0.02193 3.09880 D3 -0.00201 -0.00025 -0.00321 0.03285 0.02939 0.02737 D4 -3.13723 0.00009 -0.00837 0.03584 0.02764 -3.10959 D5 -2.71153 -0.00218 -0.06132 0.03240 -0.02879 -2.74032 D6 -0.64482 0.00133 -0.04800 0.03972 -0.00841 -0.65323 D7 1.46803 0.00149 -0.03348 0.03318 -0.00030 1.46772 D8 3.10889 0.00124 0.03251 -0.01872 0.01494 3.12383 D9 -0.01766 0.00149 0.01462 0.01614 0.03047 0.01281 D10 -1.04820 0.00260 0.04002 -0.04696 -0.00709 -1.05529 D11 1.07047 -0.00056 0.01354 -0.03701 -0.02346 1.04701 D12 3.10196 0.00021 0.03009 -0.04145 -0.01143 3.09052 D13 2.07547 0.00213 0.06148 -0.08858 -0.02711 2.04836 D14 -2.08906 -0.00102 0.03499 -0.07862 -0.04348 -2.13253 D15 -0.05757 -0.00025 0.05155 -0.08307 -0.03145 -0.08902 D16 0.00898 -0.00074 -0.00959 -0.03244 -0.04168 -0.03269 D17 -3.13088 -0.00032 -0.00627 -0.00279 -0.00824 -3.13912 D18 -3.11632 -0.00029 -0.02909 0.00541 -0.02329 -3.13961 D19 0.02700 0.00013 -0.02577 0.03506 0.01015 0.03715 D20 -0.01595 -0.00020 0.00553 0.01031 0.01626 0.00032 D21 -3.11964 -0.00011 0.00611 0.00037 0.00701 -3.11263 D22 0.01512 -0.00018 -0.00874 0.01475 0.00670 0.02183 D23 -3.13602 -0.00006 0.00046 -0.01436 -0.01314 3.13402 D24 0.01955 -0.00107 -0.01375 0.00585 -0.00852 0.01104 D25 -3.13913 -0.00028 0.00002 -0.01314 -0.01334 3.13071 D26 0.00242 0.00029 0.00146 0.03266 0.03438 0.03680 D27 -3.14108 -0.00016 -0.00191 0.00008 -0.00021 -3.14129 D28 -0.01379 0.00034 0.00759 -0.02371 -0.01616 -0.02995 D29 -3.13815 -0.00050 -0.00625 -0.00465 -0.01113 3.13391 D30 -0.90743 -0.00340 -0.00795 0.03219 0.02428 -0.88315 D31 1.28793 -0.00426 -0.01681 0.04337 0.02659 1.31452 D32 -2.95027 -0.00370 -0.02032 0.03630 0.01604 -2.93423 D33 -3.00367 0.00181 0.02106 0.02304 0.04407 -2.95960 D34 -0.80831 0.00094 0.01220 0.03421 0.04638 -0.76193 D35 1.23667 0.00150 0.00870 0.02714 0.03583 1.27250 D36 1.17225 0.00166 -0.00038 0.02855 0.02815 1.20039 D37 -2.91558 0.00080 -0.00924 0.03972 0.03046 -2.88512 D38 -0.87060 0.00136 -0.01274 0.03265 0.01991 -0.85069 D39 1.11312 0.00374 0.03086 -0.01692 0.01392 1.12704 D40 -0.95981 0.00364 0.01714 -0.02237 -0.00512 -0.96493 D41 -3.05235 0.00127 0.01452 -0.02033 -0.00579 -3.05814 D42 -3.10193 0.00085 0.01062 -0.00959 0.00102 -3.10091 D43 1.10832 0.00075 -0.00310 -0.01504 -0.01802 1.09030 D44 -0.98421 -0.00162 -0.00572 -0.01300 -0.01869 -1.00291 D45 -0.98566 -0.00194 0.00742 -0.01130 -0.00402 -0.98967 D46 -3.05859 -0.00204 -0.00631 -0.01675 -0.02306 -3.08165 D47 1.13206 -0.00441 -0.00893 -0.01471 -0.02373 1.10833 D48 -3.10311 0.00016 0.00180 -0.00748 -0.00567 -3.10878 D49 0.04809 0.00026 0.00279 -0.01616 -0.01322 0.03488 D50 1.10499 0.00203 0.02365 -0.00780 0.01581 1.12080 D51 -2.02699 0.00214 0.02465 -0.01648 0.00826 -2.01873 D52 -0.98221 -0.00310 -0.01062 -0.00706 -0.01784 -1.00006 D53 2.16899 -0.00300 -0.00962 -0.01573 -0.02539 2.14360 D54 1.13205 0.00054 -0.00278 0.02123 0.01848 1.15052 D55 -0.97819 0.00055 -0.00164 0.02694 0.02525 -0.95294 D56 -3.06330 0.00062 0.00102 0.02330 0.02428 -3.03902 D57 -1.08588 -0.00100 -0.00418 0.01220 0.00808 -1.07780 D58 3.08707 -0.00098 -0.00305 0.01791 0.01485 3.10193 D59 1.00196 -0.00092 -0.00039 0.01428 0.01389 1.01585 D60 -3.12016 0.00033 0.00026 0.02583 0.02615 -3.09401 D61 1.05279 0.00034 0.00140 0.03154 0.03292 1.08571 D62 -1.03232 0.00040 0.00406 0.02791 0.03195 -1.00037 D63 1.92903 0.00141 -0.00692 0.01822 0.01120 1.94023 D64 -1.25196 0.00126 -0.00851 0.02872 0.02023 -1.23173 D65 -2.14625 -0.00010 -0.01394 0.02435 0.01036 -2.13589 D66 0.95595 -0.00026 -0.01553 0.03485 0.01939 0.97534 D67 -0.10807 -0.00003 -0.00603 0.01379 0.00774 -0.10033 D68 2.99413 -0.00018 -0.00761 0.02429 0.01677 3.01090 D69 0.00510 -0.00026 0.00244 -0.00456 -0.00200 0.00310 D70 -3.13787 -0.00007 0.00310 -0.00697 -0.00373 3.14159 D71 3.13757 -0.00034 0.00144 0.00369 0.00515 -3.14046 D72 -0.00540 -0.00015 0.00210 0.00128 0.00343 -0.00197 D73 3.13814 0.00005 -0.00335 0.00462 0.00149 3.13963 D74 0.00726 -0.00008 -0.00489 0.00268 -0.00196 0.00529 D75 0.00505 0.00015 -0.00200 -0.00299 -0.00508 -0.00003 D76 -3.12583 0.00002 -0.00354 -0.00493 -0.00854 -3.13437 D77 -3.13974 0.00021 -0.00100 -0.00249 -0.00339 3.14006 D78 0.00167 0.00018 -0.00023 -0.00298 -0.00316 -0.00148 D79 0.00321 0.00001 -0.00165 -0.00012 -0.00172 0.00149 D80 -3.13857 -0.00001 -0.00089 -0.00061 -0.00149 -3.14005 D81 -0.00268 -0.00005 0.00153 0.00349 0.00503 0.00236 D82 -3.14125 -0.00004 0.00081 -0.00021 0.00054 -3.14071 D83 3.12880 -0.00000 0.00238 0.00530 0.00780 3.13660 D84 -0.00978 0.00001 0.00166 0.00160 0.00331 -0.00647 D85 -0.00671 0.00040 0.00741 -0.03467 -0.02688 -0.03359 D86 3.12738 0.00005 0.01357 -0.03818 -0.02452 3.10286 D87 -3.13794 0.00031 -0.00256 -0.00307 -0.00527 3.13997 D88 -0.00385 -0.00004 0.00360 -0.00658 -0.00291 -0.00676 D89 3.07904 -0.00006 0.11307 -0.25212 -0.13896 2.94008 D90 -0.06347 -0.00009 0.11476 -0.25284 -0.13791 -0.20139 D91 -0.07328 -0.00002 0.12340 -0.28487 -0.16163 -0.23492 D92 3.06739 -0.00005 0.12509 -0.28558 -0.16059 2.90680 D93 -3.14030 -0.00006 -0.00117 0.00081 -0.00038 -3.14067 D94 -0.00022 0.00009 0.00083 0.00047 0.00129 0.00107 D95 0.00148 -0.00003 -0.00195 0.00131 -0.00062 0.00087 D96 3.14156 0.00012 0.00005 0.00097 0.00105 -3.14058 D97 3.14023 0.00004 0.00106 -0.00247 -0.00140 3.13882 D98 0.00014 -0.00011 -0.00093 -0.00213 -0.00306 -0.00292 D99 -0.00443 0.00004 0.00186 0.00128 0.00313 -0.00130 D100 3.13867 -0.00012 -0.00014 0.00162 0.00147 3.14014 D101 3.13564 -0.00003 0.00813 -0.01463 -0.00648 3.12916 D102 -0.01373 0.00004 0.01964 -0.02826 -0.00876 -0.02249 D103 -0.00506 -0.00001 0.00648 -0.01394 -0.00749 -0.01255 D104 3.12876 0.00006 0.01799 -0.02757 -0.00977 3.11898 D105 -3.13493 0.00002 -0.00839 0.01311 0.00462 -3.13031 D106 0.00380 0.00004 -0.00505 0.00766 0.00266 0.00646 D107 0.00578 -0.00001 -0.00677 0.01243 0.00562 0.01140 D108 -3.13867 0.00001 -0.00343 0.00698 0.00366 -3.13501 D109 0.00073 0.00005 -0.00157 0.00779 0.00617 0.00690 D110 3.14123 0.00004 0.00123 -0.00310 -0.00192 3.13930 D111 -3.13308 -0.00007 -0.01302 0.02140 0.00820 -3.12487 D112 0.00742 -0.00007 -0.01022 0.01051 0.00012 0.00753 D113 -0.00219 0.00004 0.00218 -0.00469 -0.00243 -0.00462 D114 3.13761 0.00005 0.00480 -0.00432 0.00053 3.13814 D115 -3.14099 0.00002 -0.00110 0.00063 -0.00038 -3.14136 D116 -0.00119 0.00003 0.00152 0.00100 0.00258 0.00140 D117 0.00300 -0.00000 -0.00318 0.00042 -0.00279 0.00020 D118 -3.13970 0.00000 -0.00229 -0.00347 -0.00568 3.13781 D119 -3.13749 0.00001 -0.00599 0.01144 0.00528 -3.13221 D120 0.00300 0.00001 -0.00510 0.00754 0.00239 0.00539 D121 -0.00237 0.00000 0.00298 -0.00202 0.00103 -0.00134 D122 3.14031 -0.00000 0.00210 0.00182 0.00393 -3.13894 D123 3.14100 -0.00000 0.00037 -0.00238 -0.00191 3.13909 D124 0.00050 -0.00001 -0.00050 0.00146 0.00099 0.00149 Item Value Threshold Converged? Maximum Force 0.112488 0.000450 NO RMS Force 0.012591 0.000300 NO Maximum Displacement 0.399849 0.001800 NO RMS Displacement 0.099059 0.001200 NO Predicted change in Energy=-1.433167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.727453 -1.830107 2.457502 2 9 0 -3.499786 -1.176929 1.758809 3 9 0 -7.117813 -1.141609 -1.234411 4 8 0 -0.958856 0.301155 -1.371753 5 7 0 -2.094718 2.071534 0.712855 6 7 0 1.558511 -0.999721 0.180014 7 7 0 -1.752893 2.836917 -0.362380 8 7 0 -3.413544 3.820330 0.799291 9 7 0 8.742707 0.945260 -1.523137 10 6 0 -1.590242 -0.211160 -0.203859 11 6 0 -0.890251 -1.569622 0.147725 12 6 0 -1.414996 0.801660 0.961143 13 6 0 -3.088062 -0.464266 -0.478836 14 6 0 -0.819023 -2.503340 -1.075497 15 6 0 0.478019 -1.406945 0.771928 16 6 0 -3.966765 -0.931874 0.500820 17 6 0 -3.640585 -0.235428 -1.741607 18 6 0 2.657368 -0.994946 1.018920 19 6 0 -5.316243 -1.168187 0.282695 20 6 0 -4.990259 -0.458676 -2.015621 21 6 0 -3.099534 2.664309 1.373971 22 6 0 2.396122 -1.443380 2.291484 23 6 0 -5.793317 -0.919253 -0.990086 24 6 0 3.964084 -0.565801 0.489577 25 6 0 -2.577835 3.867885 -0.268879 26 6 0 5.056120 -0.311093 1.337115 27 6 0 4.142972 -0.401359 -0.892670 28 6 0 6.282316 0.077393 0.825516 29 6 0 5.368582 -0.010803 -1.414930 30 6 0 6.451880 0.231891 -0.559460 31 6 0 7.715013 0.637403 -1.092393 32 1 0 -1.511755 -2.055756 0.904212 33 1 0 -0.353062 1.009115 1.094152 34 1 0 -1.814466 0.401325 1.891038 35 1 0 -0.169142 -2.083417 -1.841729 36 1 0 -1.812566 -2.654236 -1.503827 37 1 0 -0.423526 -3.477382 -0.779829 38 1 0 -1.098014 1.266336 -1.403230 39 1 0 -2.988193 0.120646 -2.527199 40 1 0 -5.953002 -1.529515 1.078372 41 1 0 -5.401742 -0.277131 -2.999124 42 1 0 -3.546053 2.251830 2.266050 43 1 0 3.073225 -1.570054 3.120789 44 1 0 -2.561883 4.682002 -0.977800 45 1 0 4.955059 -0.405695 2.412476 46 1 0 3.310916 -0.587349 -1.557994 47 1 0 7.111206 0.271086 1.495639 48 1 0 5.488176 0.107772 -2.485063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.334093 0.000000 3 F 8.697841 4.695821 0.000000 4 O 4.695647 4.294354 6.327178 0.000000 5 N 5.121645 3.690630 6.272768 2.961421 0.000000 6 N 2.562645 5.301921 8.792004 3.230696 4.802354 7 N 5.990405 4.864364 6.735835 2.842431 1.363372 8 N 7.198955 5.089274 6.517545 4.808692 2.192045 9 N 9.369762 12.851206 15.999827 9.724099 11.122856 10 C 3.882723 2.903642 5.699282 1.423057 2.511086 11 C 2.831940 3.091840 6.393437 2.411084 3.876613 12 C 3.708823 2.982857 6.412400 2.429192 1.461592 13 C 5.004573 2.384211 4.155548 2.432424 2.972733 14 C 3.914960 4.120576 6.446264 2.823564 5.074945 15 C 1.755688 4.104848 7.860819 3.094768 4.326926 16 C 5.164407 1.364059 3.603349 3.751587 3.545416 17 C 6.265402 3.627555 3.628984 2.759780 3.706233 18 C 2.547859 6.204120 10.032606 4.524629 5.663859 19 C 6.457103 2.340621 2.355413 4.887022 4.589014 20 C 7.387955 4.121131 2.367102 4.152604 4.714944 21 C 6.001637 3.881161 6.118433 4.207850 1.340937 22 C 1.720924 5.925916 10.150762 5.264844 5.917292 23 C 7.432090 3.589304 1.365074 5.000708 5.052172 24 C 3.993367 7.595642 11.229966 5.333994 6.611692 25 C 7.129179 5.514677 6.829252 4.069273 2.103349 26 C 4.722291 8.609938 12.470251 6.625160 7.563141 27 C 4.993070 8.126722 11.290263 5.172204 6.899398 28 C 6.095773 9.906255 13.612227 7.570511 8.611852 29 C 6.312343 9.491071 12.538795 6.335270 8.035201 30 C 6.791389 10.314786 13.655718 7.455443 8.834445 31 C 8.216834 11.712936 14.939805 8.684878 10.077027 32 H 2.734534 2.335582 6.069371 3.322761 4.172647 33 H 3.329777 3.888757 7.470588 2.636073 2.075449 34 H 3.429507 2.312721 6.346225 3.374597 2.063070 35 H 4.399027 4.987864 7.038457 2.555525 5.243792 36 H 4.777344 3.959034 5.523249 3.079058 5.227446 37 H 3.810325 4.604361 7.104644 3.861903 5.984267 38 H 5.274992 4.662247 6.485729 0.975669 2.473778 39 H 6.516034 4.507249 4.507588 2.342189 3.886156 40 H 6.827945 2.570132 2.618438 5.856275 5.290322 41 H 8.351858 5.202403 2.608914 4.766759 5.498311 42 H 5.912843 3.466385 6.043685 4.871584 2.133376 43 H 2.451576 6.724136 11.090923 6.319970 6.765127 44 H 8.064030 6.534200 7.398432 4.681529 3.145012 45 H 4.461349 8.515074 12.633115 7.056516 7.663207 46 H 4.933857 7.598320 10.448460 4.365212 6.437958 47 H 6.789145 10.712570 14.557261 8.564387 9.412938 48 H 7.130835 10.022194 12.729338 6.545310 8.460693 6 7 8 9 10 6 N 0.000000 7 N 5.096997 0.000000 8 N 6.952534 2.252630 0.000000 9 N 7.635205 10.727690 12.705673 0.000000 10 C 3.268613 3.056527 4.536922 10.480822 0.000000 11 C 2.514411 4.519064 5.986913 10.095062 1.568125 12 C 3.563268 2.451154 3.623915 10.458068 1.553623 13 C 4.723498 3.562870 4.483002 11.960118 1.543742 14 C 3.080559 5.467997 7.087677 10.174473 2.570723 15 C 1.297557 4.926864 6.516857 8.894113 2.580653 16 C 5.534997 4.455348 4.793598 13.005795 2.581445 17 C 5.595298 3.860693 4.791335 12.441369 2.563038 18 C 1.382488 6.003463 7.751844 6.874431 4.489064 19 C 6.877584 5.399485 5.363995 14.331146 3.877591 20 C 6.928198 4.906595 5.359072 13.813324 3.860552 21 C 6.045497 2.204121 1.328625 12.312069 3.610517 22 C 2.314461 6.525202 7.980320 7.780492 4.861708 23 C 7.444796 5.552283 5.597217 14.664806 4.334211 24 C 2.463919 6.707320 8.588565 5.400885 5.608668 25 C 6.403472 1.323694 1.357077 11.758808 4.197401 26 C 3.747848 7.691613 9.438915 4.832224 6.823395 27 C 2.861491 6.747508 8.819656 4.834090 5.777576 28 C 4.887861 8.578500 10.393266 3.510397 7.944813 29 C 4.247170 7.741627 9.833926 3.508630 7.066263 30 C 5.099878 8.610651 10.585353 2.585624 8.062163 31 C 6.496285 9.747411 11.728353 1.156058 9.386017 32 H 3.326590 5.059708 6.177070 10.956829 2.153257 33 H 2.919791 2.724312 4.166104 9.465056 2.168990 34 H 4.033299 3.318703 3.929193 11.108841 2.194085 35 H 2.871694 5.376469 7.235700 9.417825 2.864871 36 H 4.115446 5.608852 7.056025 11.152153 2.776322 37 H 3.314901 6.466208 8.043036 10.204513 3.515845 38 H 3.833902 1.994733 4.090925 9.846687 1.965649 39 H 5.408950 3.686534 4.993408 11.802633 2.731716 40 H 7.583571 6.227552 5.928539 15.127994 4.734538 41 H 7.685973 5.473921 5.930437 14.273689 4.727091 42 H 6.401617 3.235180 2.151542 12.925891 3.998996 43 H 3.356753 7.405759 8.747786 7.748282 5.886238 44 H 7.113379 2.106548 2.150781 11.918656 5.048377 45 H 4.107711 7.950533 9.512895 5.626758 7.051526 46 H 2.502329 6.228745 8.378711 5.643975 5.098682 47 H 5.846216 9.413181 11.128899 3.497043 8.878967 48 H 4.875598 8.024157 10.188753 3.495519 7.443764 11 12 13 14 15 11 C 0.000000 12 C 2.561246 0.000000 13 C 2.538654 2.544652 0.000000 14 C 1.540511 3.927608 3.108434 0.000000 15 C 1.512698 2.915004 3.894867 2.509458 0.000000 16 C 3.161698 3.119064 1.396604 3.855199 4.478314 17 C 3.593603 3.651527 1.397225 3.680806 4.965200 18 C 3.697950 4.451436 5.961112 4.329796 2.231660 19 C 4.446209 4.422704 2.457687 4.883882 5.819779 20 C 4.767005 4.819966 2.445423 4.739588 6.210613 21 C 4.930597 2.545105 3.636070 6.156721 5.453115 22 C 3.925797 4.618943 6.221705 4.774645 2.447345 23 C 5.075200 5.092988 2.790483 5.221133 6.532396 24 C 4.968811 5.570173 7.119051 5.392738 3.597206 25 C 5.708588 3.502411 4.367143 6.658570 6.184283 26 C 6.193373 6.576847 8.345588 6.718925 4.741238 27 C 5.270730 5.981212 7.243140 5.391952 4.148972 28 C 7.390384 7.732501 9.476218 7.791216 5.991326 29 C 6.636625 7.233447 8.520371 6.679402 5.536169 30 C 7.592921 8.032722 9.565648 7.785488 6.336039 31 C 8.969917 9.359544 10.876422 9.093642 7.747847 32 H 1.093100 2.859620 2.632567 2.144635 2.097059 33 H 2.798960 1.090153 3.482150 4.154736 2.575242 34 H 2.788897 1.088370 2.826234 4.269463 3.126937 35 H 2.177593 4.210928 3.605443 1.088941 2.776263 36 H 2.180523 4.263491 2.733764 1.092412 3.461442 37 H 2.172035 4.724848 4.033512 1.092060 2.739971 38 H 3.239025 2.430363 2.794598 3.794166 3.789674 39 H 3.796523 3.886806 2.132577 3.701086 5.023187 40 H 5.147734 5.103099 3.430384 5.652011 6.439485 41 H 5.650376 5.722032 3.426366 5.445885 7.075939 42 H 5.113128 2.889148 3.888615 6.419834 5.640230 43 H 4.954618 5.516631 7.220908 5.799089 3.504118 44 H 6.568406 4.486859 5.197105 7.394338 7.026937 45 H 6.375850 6.643920 8.547217 7.064425 4.872144 46 H 4.639412 5.532599 6.490505 4.578234 3.758402 47 H 8.320359 8.559399 10.414622 8.786166 6.880313 48 H 7.101377 7.746716 8.826326 6.970333 6.164741 16 17 18 19 20 16 C 0.000000 17 C 2.370634 0.000000 18 C 6.644662 6.918207 0.000000 19 C 1.387268 2.788488 8.009401 0.000000 20 C 2.757523 1.395186 8.245133 2.427329 0.000000 21 C 3.800923 4.290459 6.830676 4.559902 4.981687 22 C 6.629815 7.359810 1.374322 7.974430 8.606940 23 C 2.357807 2.380474 8.686536 1.381860 1.381577 24 C 7.939300 7.932106 1.473728 9.302157 9.298803 25 C 5.055615 4.487265 7.260365 5.758918 5.252621 26 C 9.082797 9.225884 2.514541 10.460991 10.592089 27 C 8.245671 7.831474 2.492698 9.562754 9.202185 28 C 10.303771 10.254362 3.785177 11.677872 11.637456 29 C 9.574297 9.017886 3.773970 10.880577 10.385904 30 C 10.536921 10.172203 4.288909 11.881000 11.555078 31 C 11.893901 11.407581 5.718564 13.227420 12.785839 32 H 2.730001 3.853033 4.303494 3.955779 4.814154 33 H 4.144675 4.516439 3.617265 5.480171 5.773101 34 H 2.888342 4.115371 4.765234 4.160839 5.107568 35 H 4.608202 3.933955 4.166202 5.643002 5.090500 36 H 3.409650 3.041188 5.394238 4.204254 3.896171 37 H 4.546890 4.667413 4.346251 5.513620 5.612024 38 H 4.085005 2.972282 5.008303 5.153901 4.301192 39 H 3.351761 1.081462 6.759576 3.869936 2.146065 40 H 2.153109 3.869653 8.627153 1.081260 3.412676 41 H 3.838940 2.164432 9.033781 3.401709 1.081460 42 H 3.664561 4.717701 7.111913 4.331719 5.269276 43 H 7.538764 8.396389 2.218454 8.865632 9.624844 44 H 5.972907 5.091967 7.965878 6.587872 5.779330 45 H 9.139487 9.548324 2.751109 10.517462 10.886698 46 H 7.571133 6.962825 2.689563 8.840440 8.314775 47 H 11.187413 11.239987 4.654758 12.569177 12.621685 48 H 9.969567 9.165413 4.637603 11.226042 10.504230 21 22 23 24 25 21 C 0.000000 22 C 6.922224 0.000000 23 C 5.068248 8.838005 0.000000 24 C 7.817318 2.544703 9.875282 0.000000 25 C 2.102313 7.713964 5.811725 7.939114 0.000000 26 C 8.681537 3.044418 11.112876 1.405610 8.849878 27 C 8.184735 3.778377 9.950254 1.403442 7.986539 28 C 9.747413 4.423156 12.251965 2.429147 9.698856 29 C 9.308232 4.962388 11.206863 2.430594 8.916457 30 C 10.044119 5.232933 12.306723 2.815302 9.738616 31 C 11.275892 6.638590 13.598111 4.244973 10.819284 32 H 5.002072 4.191782 4.817860 5.690052 6.132062 33 H 3.218863 3.873803 6.136695 4.635042 3.870405 34 H 2.653273 4.614363 5.086852 6.024206 4.155119 35 H 6.439629 4.906493 5.806197 4.982138 6.610117 36 H 6.182631 5.795137 4.372697 6.457933 6.681975 37 H 7.037062 4.639024 5.951713 5.416624 7.671705 38 H 3.697737 5.762158 5.195513 5.706512 3.200731 39 H 4.658513 7.393019 3.363455 7.609619 4.394337 40 H 5.081123 8.437235 2.162507 9.981183 6.506824 41 H 5.751190 9.495123 2.145201 9.998653 5.710503 42 H 1.079501 6.997476 5.070343 8.215659 3.158313 43 H 7.686622 1.078082 9.794815 2.953884 8.543741 44 H 3.144993 8.531725 6.466558 8.501816 1.079635 45 H 8.682159 2.763980 11.285777 2.169149 9.066292 46 H 7.762962 4.048224 9.127965 2.149335 7.495887 47 H 10.488162 5.079840 13.195547 3.408360 10.484655 48 H 9.755860 5.897649 11.426366 3.409552 9.171175 26 27 28 29 30 26 C 0.000000 27 C 2.411209 0.000000 28 C 1.384273 2.785348 0.000000 29 C 2.785958 1.388311 2.421216 0.000000 30 C 2.416604 2.417249 1.403845 1.401522 0.000000 31 C 3.724495 3.725371 2.458578 2.455593 1.429672 32 H 6.809423 6.159688 8.081093 7.543162 8.413985 33 H 5.573260 5.113826 6.705857 6.330319 7.045974 34 H 6.929597 6.624530 8.173013 7.918046 8.623579 35 H 6.367852 4.724866 7.307845 5.928260 7.130413 36 H 7.793595 6.396671 8.855210 7.652746 8.804693 37 H 6.673332 5.507046 7.757698 6.780047 7.815272 38 H 6.918898 5.523569 7.800652 6.591516 7.667003 39 H 8.934780 7.334691 9.858241 8.431495 9.643617 40 H 11.079363 10.348258 12.342978 11.691934 12.635907 41 H 11.321263 9.775180 12.299219 10.889467 12.112779 42 H 9.023795 8.725711 10.168587 9.906555 10.584060 43 H 2.949297 4.314865 4.275585 5.317206 5.310984 44 H 9.398074 8.414445 10.132829 9.225279 10.061134 45 H 1.084235 3.403454 2.124483 3.869881 3.388126 46 H 3.391712 1.081464 3.866810 2.141696 3.396156 47 H 2.141831 3.868671 1.083346 3.404058 2.158629 48 H 3.869259 2.145810 3.404631 1.083304 2.156867 31 32 33 34 35 31 C 0.000000 32 H 9.816964 0.000000 33 H 8.367376 3.282084 0.000000 34 H 9.988371 2.665090 1.772043 0.000000 35 H 8.374023 3.056725 4.268135 4.776461 0.000000 36 H 10.088554 2.499464 4.722265 4.567447 1.772246 37 H 9.124964 2.457897 4.862656 4.910459 1.770730 38 H 8.840906 4.065927 2.618785 3.480482 3.503702 39 H 10.811305 4.323329 4.565904 4.580091 3.643461 40 H 14.007940 4.475705 6.148514 4.638540 6.502833 41 H 13.286130 5.790642 6.625595 6.102667 5.655293 42 H 11.861581 4.954621 3.621171 2.561913 6.860885 43 H 6.646049 5.115775 4.743291 5.411852 5.950047 44 H 11.044749 7.074046 4.760460 5.207021 7.227895 45 H 4.581431 6.842313 5.649408 6.837371 6.868074 46 H 4.594874 5.610422 4.796594 6.256424 3.798622 47 H 2.682663 8.950946 7.511403 8.935374 8.347764 48 H 2.679336 8.072613 6.909650 8.518510 6.100855 36 37 38 39 40 36 H 0.000000 37 H 1.769512 0.000000 38 H 3.986425 4.831813 0.000000 39 H 3.182665 4.751486 2.479654 0.000000 40 H 5.007591 6.149976 6.127482 4.951087 0.000000 41 H 4.557272 6.320563 4.842648 2.491216 4.300968 42 H 6.425452 7.200793 4.519702 5.275262 4.637084 43 H 6.814211 5.574942 6.775772 8.455709 9.254506 44 H 7.393143 8.437257 3.740412 4.836150 7.369564 45 H 8.135977 6.968160 7.348129 9.368707 11.046656 46 H 5.524946 4.785801 4.785266 6.412441 9.677721 47 H 9.858398 8.717852 8.762720 10.872153 13.194310 48 H 7.867169 7.121052 6.774256 8.476484 12.094600 41 42 43 44 45 41 H 0.000000 42 H 6.128726 0.000000 43 H 10.533283 7.691048 0.000000 44 H 6.061646 4.170958 9.361681 0.000000 45 H 11.686115 8.908018 2.323519 9.689326 0.000000 46 H 8.836487 8.348789 4.786775 7.911539 4.301260 47 H 13.307039 10.867108 4.726119 10.915252 2.438769 48 H 10.908837 10.430117 6.330297 9.380771 4.953156 46 47 48 46 H 0.000000 47 H 4.950130 0.000000 48 H 2.466396 4.301962 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): 0.2729594 0.0617265 0.0585659 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 3074.1208120546 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.88D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.003123 -0.006713 0.008458 Rot= 0.999991 -0.004257 -0.000788 0.000424 Ang= -0.50 deg. B after Tr= -0.010052 -0.022744 0.009024 Rot= 1.000000 -0.000549 -0.000132 0.000207 Ang= -0.07 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1477 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3449 3154. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82193871 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 0.000790824 -0.003101219 0.002106710 2 9 -0.000401918 -0.000330824 0.000499173 3 9 0.004677666 0.000759371 0.000810555 4 8 -0.000266893 0.000683306 0.002084631 5 7 0.001762112 -0.003304702 -0.005193821 6 7 -0.000350726 -0.000135713 -0.001812002 7 7 0.000949000 -0.000951103 -0.000367126 8 7 -0.002988746 -0.003334897 -0.000783703 9 7 0.001231835 0.001237291 -0.000622559 10 6 -0.000877241 0.002728916 -0.002782508 11 6 0.000348211 -0.002250452 0.000895915 12 6 -0.000779804 0.000883492 0.001227979 13 6 0.000332581 -0.000343010 0.002534624 14 6 0.000263945 0.000571288 -0.000354867 15 6 -0.000160066 0.001496323 -0.001394919 16 6 -0.002016842 -0.000067364 -0.001620381 17 6 -0.001279019 -0.000112602 -0.001046045 18 6 -0.000958494 -0.002339200 0.000200857 19 6 0.004056935 0.000259484 0.001880264 20 6 0.003280867 0.000916217 0.000282408 21 6 -0.000478365 0.005554469 0.004025543 22 6 0.000942700 0.003018976 -0.000272645 23 6 -0.008165326 -0.001288339 -0.002206683 24 6 0.000755965 0.000211802 0.000877355 25 6 0.001345134 0.000927647 0.002063541 26 6 -0.000805011 -0.000790998 0.001650632 27 6 0.000486569 -0.000023947 -0.000981961 28 6 0.002409674 0.000961159 0.000631009 29 6 -0.001075194 0.000152523 -0.001315462 30 6 -0.000294260 0.000552898 0.000066270 31 6 -0.001840613 -0.002305723 0.001218874 32 1 -0.000098977 0.001204852 -0.001120937 33 1 -0.000215133 0.000174906 -0.000377375 34 1 0.000476353 0.000228462 -0.000327912 35 1 0.000084808 0.000001336 -0.000213921 36 1 0.000478657 0.000007567 0.000439571 37 1 -0.000036733 0.000272000 0.000464470 38 1 0.000048850 -0.001508034 0.000715280 39 1 -0.000254685 -0.000170101 -0.000157502 40 1 -0.000557063 -0.000018810 -0.000168707 41 1 -0.000496235 -0.000077531 -0.000213553 42 1 0.000334081 -0.000019700 -0.000334964 43 1 0.000142375 0.000437670 0.000161579 44 1 0.000214195 -0.000524047 -0.000208359 45 1 -0.000729117 -0.000162274 -0.000946658 46 1 -0.000137712 -0.000004290 0.000039456 47 1 -0.000167943 -0.000035516 -0.000294946 48 1 0.000018779 -0.000041558 0.000242819 ------------------------------------------------------------------- Cartesian Forces: Max 0.008165326 RMS 0.001607991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004807385 RMS 0.000838219 Search for a local minimum. Step number 23 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 16 17 18 19 20 22 23 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99121. Iteration 1 RMS(Cart)= 0.11187316 RMS(Int)= 0.00983009 Iteration 2 RMS(Cart)= 0.03987274 RMS(Int)= 0.00073139 Iteration 3 RMS(Cart)= 0.00125253 RMS(Int)= 0.00000067 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000040 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31777 0.00271 0.01354 0.00000 0.01354 3.33131 R2 3.25207 0.00035 0.00208 0.00000 0.00208 3.25415 R3 2.57770 0.00038 0.00219 0.00000 0.00219 2.57989 R4 2.57962 -0.00481 -0.01654 0.00000 -0.01654 2.56307 R5 2.68919 -0.00269 -0.00870 0.00000 -0.00870 2.68048 R6 1.84375 -0.00152 -0.00216 0.00000 -0.00216 1.84159 R7 2.57640 -0.00121 -0.00429 0.00000 -0.00429 2.57211 R8 2.76201 -0.00183 -0.00387 0.00000 -0.00387 2.75813 R9 2.53400 0.00355 0.00893 0.00000 0.00893 2.54293 R10 2.45203 0.00003 -0.00109 0.00000 -0.00109 2.45094 R11 2.61252 0.00025 0.00090 0.00000 0.00090 2.61342 R12 2.50142 0.00049 0.00061 0.00000 0.00061 2.50203 R13 2.51074 -0.00226 -0.00540 0.00000 -0.00540 2.50534 R14 2.56450 0.00095 0.00149 0.00000 0.00149 2.56599 R15 2.18463 0.00166 0.00148 0.00000 0.00148 2.18612 R16 2.96333 0.00144 0.00845 0.00000 0.00845 2.97178 R17 2.93592 -0.00037 0.00041 0.00000 0.00041 2.93634 R18 2.91725 0.00077 0.00034 0.00000 0.00034 2.91759 R19 2.91114 -0.00074 -0.00258 0.00000 -0.00258 2.90857 R20 2.85859 -0.00004 -0.00079 0.00000 -0.00079 2.85780 R21 2.06566 -0.00126 -0.00332 0.00000 -0.00332 2.06234 R22 2.06009 -0.00022 0.00020 0.00000 0.00020 2.06029 R23 2.05672 -0.00054 -0.00135 0.00000 -0.00135 2.05537 R24 2.63920 0.00020 -0.00184 0.00000 -0.00184 2.63736 R25 2.64037 0.00123 0.00350 0.00000 0.00350 2.64387 R26 2.05780 0.00020 0.00030 0.00000 0.00030 2.05810 R27 2.06436 -0.00061 -0.00191 0.00000 -0.00191 2.06245 R28 2.06370 -0.00013 -0.00021 0.00000 -0.00021 2.06348 R29 2.62156 -0.00151 -0.00423 0.00000 -0.00423 2.61732 R30 2.63652 -0.00135 -0.00409 0.00000 -0.00409 2.63243 R31 2.04367 -0.00009 -0.00037 0.00000 -0.00037 2.04330 R32 2.59709 -0.00112 -0.00280 0.00000 -0.00280 2.59429 R33 2.78494 -0.00041 0.00092 0.00000 0.00092 2.78586 R34 2.61134 0.00187 0.00555 0.00000 0.00555 2.61689 R35 2.04328 0.00021 0.00089 0.00000 0.00089 2.04417 R36 2.61080 0.00090 0.00412 0.00000 0.00412 2.61493 R37 2.04366 0.00037 0.00147 0.00000 0.00147 2.04513 R38 2.03996 -0.00041 -0.00106 0.00000 -0.00106 2.03890 R39 2.03728 0.00016 -0.00001 0.00000 -0.00001 2.03727 R40 2.65622 -0.00022 -0.00012 0.00000 -0.00012 2.65610 R41 2.65212 0.00066 0.00216 0.00000 0.00216 2.65429 R42 2.04021 -0.00026 -0.00070 0.00000 -0.00070 2.03951 R43 2.61590 0.00115 0.00244 0.00000 0.00244 2.61833 R44 2.04891 -0.00086 -0.00296 0.00000 -0.00296 2.04595 R45 2.62353 -0.00073 -0.00199 0.00000 -0.00199 2.62154 R46 2.04367 0.00008 -0.00004 0.00000 -0.00004 2.04363 R47 2.65288 0.00042 0.00101 0.00000 0.00101 2.65389 R48 2.04723 -0.00032 -0.00112 0.00000 -0.00112 2.04611 R49 2.64849 0.00101 0.00204 0.00000 0.00204 2.65053 R50 2.04715 -0.00024 -0.00077 0.00000 -0.00077 2.04638 R51 2.70169 -0.00106 -0.00267 0.00000 -0.00267 2.69902 A1 1.56177 -0.00063 -0.00313 0.00000 -0.00313 1.55864 A2 1.89583 -0.00121 -0.00631 0.00000 -0.00631 1.88952 A3 2.10032 -0.00014 0.00492 0.00000 0.00492 2.10524 A4 1.90555 0.00041 -0.00006 0.00000 -0.00006 1.90549 A5 2.27681 -0.00026 -0.00436 0.00000 -0.00436 2.27245 A6 1.96725 -0.00099 -0.00113 0.00000 -0.00113 1.96612 A7 1.79803 -0.00105 -0.00038 0.00000 -0.00038 1.79765 A8 1.79815 -0.00034 0.00034 0.00000 0.00034 1.79849 A9 1.87321 -0.00017 -0.00223 0.00000 -0.00223 1.87098 A10 1.90781 -0.00104 -0.00549 0.00000 -0.00549 1.90231 A11 1.92125 0.00024 0.00434 0.00000 0.00434 1.92559 A12 1.92439 0.00048 -0.00224 0.00000 -0.00224 1.92215 A13 1.90817 -0.00011 -0.00039 0.00000 -0.00039 1.90778 A14 1.92826 0.00059 0.00578 0.00000 0.00578 1.93403 A15 1.94731 0.00062 0.00190 0.00000 0.00190 1.94921 A16 1.98572 0.00035 -0.00356 0.00000 -0.00356 1.98216 A17 1.86150 -0.00066 -0.00791 0.00000 -0.00791 1.85359 A18 1.92945 -0.00133 -0.00722 0.00000 -0.00722 1.92222 A19 1.88205 0.00029 0.00651 0.00000 0.00651 1.88856 A20 1.85099 0.00078 0.01145 0.00000 0.01145 1.86244 A21 1.96769 -0.00201 -0.00651 0.00000 -0.00651 1.96118 A22 1.88431 0.00047 0.00235 0.00000 0.00235 1.88666 A23 1.86924 0.00072 0.00265 0.00000 0.00265 1.87189 A24 1.90226 0.00007 -0.00610 0.00000 -0.00610 1.89616 A25 1.93851 0.00102 0.00625 0.00000 0.00625 1.94476 A26 1.90000 -0.00023 0.00162 0.00000 0.00162 1.90162 A27 2.14171 0.00275 0.00979 0.00000 0.00979 2.15150 A28 2.11509 -0.00205 -0.00610 0.00000 -0.00610 2.10899 A29 2.02638 -0.00070 -0.00373 0.00000 -0.00373 2.02265 A30 1.93113 0.00036 0.00198 0.00000 0.00198 1.93311 A31 1.93158 -0.00009 0.00104 0.00000 0.00104 1.93262 A32 1.92024 -0.00081 -0.00617 0.00000 -0.00617 1.91407 A33 1.89669 0.00004 0.00284 0.00000 0.00284 1.89954 A34 1.89476 0.00023 0.00058 0.00000 0.00058 1.89534 A35 1.88844 0.00028 -0.00026 0.00000 -0.00026 1.88818 A36 1.97719 0.00022 -0.00023 0.00000 -0.00023 1.97696 A37 2.09295 0.00161 0.00817 0.00000 0.00817 2.10112 A38 2.21270 -0.00183 -0.00823 0.00000 -0.00823 2.20447 A39 2.08480 0.00063 0.00018 0.00000 0.00018 2.08498 A40 2.03468 -0.00093 -0.00200 0.00000 -0.00200 2.03268 A41 2.16370 0.00030 0.00182 0.00000 0.00182 2.16553 A42 2.13393 0.00059 0.00199 0.00000 0.00199 2.13592 A43 2.06223 0.00001 0.00149 0.00000 0.00149 2.06372 A44 2.08701 -0.00060 -0.00350 0.00000 -0.00350 2.08351 A45 1.99288 0.00135 0.00311 0.00000 0.00311 1.99599 A46 2.08038 0.00072 0.00159 0.00000 0.00159 2.08197 A47 2.20950 -0.00206 -0.00427 0.00000 -0.00427 2.20523 A48 2.03753 0.00082 0.00542 0.00000 0.00542 2.04295 A49 2.11073 0.00014 0.00249 0.00000 0.00249 2.11322 A50 2.13492 -0.00096 -0.00791 0.00000 -0.00791 2.12701 A51 2.05993 0.00043 0.00426 0.00000 0.00426 2.06418 A52 2.11744 0.00019 0.00152 0.00000 0.00152 2.11897 A53 2.10581 -0.00062 -0.00578 0.00000 -0.00578 2.10003 A54 1.92675 -0.00017 -0.00050 0.00000 -0.00050 1.92624 A55 2.15133 -0.00013 -0.00409 0.00000 -0.00409 2.14724 A56 2.20451 0.00035 0.00517 0.00000 0.00517 2.20969 A57 1.92514 0.00010 0.00188 0.00000 0.00188 1.92702 A58 2.10410 0.00011 -0.00228 0.00000 -0.00228 2.10182 A59 2.25394 -0.00022 0.00041 0.00000 0.00041 2.25435 A60 2.06064 0.00077 0.00497 0.00000 0.00497 2.06561 A61 2.07765 0.00066 0.00479 0.00000 0.00479 2.08244 A62 2.14489 -0.00143 -0.00976 0.00000 -0.00976 2.13513 A63 2.12358 -0.00125 -0.00129 0.00000 -0.00129 2.12229 A64 2.09544 0.00018 -0.00203 0.00000 -0.00203 2.09341 A65 2.06417 0.00107 0.00332 0.00000 0.00332 2.06749 A66 1.99554 0.00123 0.00134 0.00000 0.00134 1.99688 A67 2.13143 -0.00111 -0.00456 0.00000 -0.00456 2.12687 A68 2.15599 -0.00010 0.00344 0.00000 0.00344 2.15943 A69 2.11321 -0.00032 -0.00074 0.00000 -0.00074 2.11247 A70 2.10576 -0.00071 -0.00383 0.00000 -0.00383 2.10193 A71 2.06418 0.00103 0.00461 0.00000 0.00461 2.06878 A72 2.11296 -0.00035 -0.00111 0.00000 -0.00111 2.11185 A73 2.08025 0.00006 -0.00198 0.00000 -0.00198 2.07827 A74 2.08997 0.00029 0.00310 0.00000 0.00310 2.09307 A75 2.09727 -0.00106 -0.00423 0.00000 -0.00423 2.09305 A76 2.09360 0.00066 0.00355 0.00000 0.00355 2.09715 A77 2.09227 0.00041 0.00071 0.00000 0.00071 2.09298 A78 2.09608 -0.00054 -0.00268 0.00000 -0.00268 2.09340 A79 2.09424 0.00031 0.00303 0.00000 0.00303 2.09726 A80 2.09287 0.00023 -0.00035 0.00000 -0.00035 2.09252 A81 2.08262 0.00121 0.00549 0.00000 0.00549 2.08811 A82 2.10097 -0.00091 -0.00429 0.00000 -0.00429 2.09668 A83 2.09959 -0.00030 -0.00120 0.00000 -0.00120 2.09839 A84 3.13997 0.00016 0.00106 0.00000 0.00106 3.14103 A85 3.16415 -0.00145 -0.02264 0.00000 -0.02264 3.14151 D1 -0.01632 0.00133 0.02525 0.00000 0.02525 0.00893 D2 3.09880 0.00095 0.01586 0.00000 0.01586 3.11466 D3 0.02737 -0.00145 -0.03231 0.00000 -0.03231 -0.00493 D4 -3.10959 -0.00059 -0.03571 0.00000 -0.03571 3.13789 D5 -2.74032 0.00012 -0.03230 0.00000 -0.03229 -2.77262 D6 -0.65323 0.00001 -0.03929 0.00000 -0.03929 -0.69252 D7 1.46772 0.00022 -0.03292 0.00000 -0.03292 1.43481 D8 3.12383 -0.00025 0.01745 0.00000 0.01745 3.14128 D9 0.01281 -0.00057 -0.01569 0.00000 -0.01569 -0.00288 D10 -1.05529 0.00054 0.04674 0.00000 0.04674 -1.00855 D11 1.04701 -0.00032 0.03669 0.00000 0.03669 1.08369 D12 3.09052 0.00003 0.04119 0.00000 0.04119 3.13171 D13 2.04836 0.00095 0.08787 0.00000 0.08787 2.13622 D14 -2.13253 0.00009 0.07781 0.00000 0.07781 -2.05472 D15 -0.08902 0.00044 0.08231 0.00000 0.08231 -0.00670 D16 -0.03269 0.00163 0.03179 0.00000 0.03179 -0.00090 D17 -3.13912 0.00004 0.00195 0.00000 0.00194 -3.13717 D18 -3.13961 0.00127 -0.00578 0.00000 -0.00578 3.13779 D19 0.03715 -0.00033 -0.03563 0.00000 -0.03563 0.00152 D20 0.00032 -0.00080 -0.01063 0.00000 -0.01063 -0.01031 D21 -3.11263 -0.00046 -0.00089 0.00000 -0.00089 -3.11352 D22 0.02183 -0.00034 -0.01531 0.00000 -0.01531 0.00651 D23 3.13402 0.00012 0.01348 0.00000 0.01348 -3.13569 D24 0.01104 -0.00071 -0.00520 0.00000 -0.00520 0.00584 D25 3.13071 0.00066 0.01325 0.00000 0.01325 -3.13922 D26 0.03680 -0.00197 -0.03263 0.00000 -0.03263 0.00417 D27 -3.14129 -0.00032 -0.00169 0.00000 -0.00169 3.14021 D28 -0.02995 0.00164 0.02355 0.00000 0.02355 -0.00640 D29 3.13391 0.00026 0.00483 0.00000 0.00483 3.13874 D30 -0.88315 -0.00013 -0.03195 0.00000 -0.03195 -0.91510 D31 1.31452 -0.00114 -0.04303 0.00000 -0.04303 1.27149 D32 -2.93423 -0.00042 -0.03605 0.00000 -0.03605 -2.97028 D33 -2.95960 0.00096 -0.02278 0.00000 -0.02278 -2.98239 D34 -0.76193 -0.00005 -0.03387 0.00000 -0.03387 -0.79580 D35 1.27250 0.00067 -0.02689 0.00000 -0.02689 1.24561 D36 1.20039 -0.00000 -0.02827 0.00000 -0.02827 1.17212 D37 -2.88512 -0.00101 -0.03935 0.00000 -0.03935 -2.92448 D38 -0.85069 -0.00029 -0.03238 0.00000 -0.03238 -0.88307 D39 1.12704 -0.00007 0.01683 0.00000 0.01683 1.14387 D40 -0.96493 0.00058 0.02208 0.00000 0.02208 -0.94285 D41 -3.05814 0.00019 0.02015 0.00000 0.02015 -3.03800 D42 -3.10091 -0.00063 0.00953 0.00000 0.00953 -3.09138 D43 1.09030 0.00003 0.01478 0.00000 0.01478 1.10509 D44 -1.00291 -0.00037 0.01285 0.00000 0.01285 -0.99006 D45 -0.98967 -0.00007 0.01134 0.00000 0.01134 -0.97834 D46 -3.08165 0.00059 0.01660 0.00000 0.01660 -3.06505 D47 1.10833 0.00019 0.01466 0.00000 0.01466 1.12299 D48 -3.10878 0.00010 0.00740 0.00000 0.00740 -3.10138 D49 0.03488 0.00023 0.01587 0.00000 0.01587 0.05075 D50 1.12080 0.00024 0.00780 0.00000 0.00780 1.12860 D51 -2.01873 0.00036 0.01627 0.00000 0.01627 -2.00246 D52 -1.00006 -0.00066 0.00715 0.00000 0.00715 -0.99291 D53 2.14360 -0.00053 0.01562 0.00000 0.01562 2.15922 D54 1.15052 0.00010 -0.02107 0.00000 -0.02107 1.12945 D55 -0.95294 -0.00013 -0.02666 0.00000 -0.02666 -0.97959 D56 -3.03902 0.00010 -0.02306 0.00000 -0.02306 -3.06208 D57 -1.07780 0.00020 -0.01216 0.00000 -0.01216 -1.08996 D58 3.10193 -0.00003 -0.01775 0.00000 -0.01775 3.08418 D59 1.01585 0.00020 -0.01415 0.00000 -0.01415 1.00170 D60 -3.09401 -0.00018 -0.02566 0.00000 -0.02566 -3.11967 D61 1.08571 -0.00041 -0.03124 0.00000 -0.03124 1.05447 D62 -1.00037 -0.00018 -0.02764 0.00000 -0.02764 -1.02801 D63 1.94023 0.00018 -0.01797 0.00000 -0.01797 1.92226 D64 -1.23173 -0.00020 -0.02849 0.00000 -0.02849 -1.26022 D65 -2.13589 0.00020 -0.02410 0.00000 -0.02410 -2.15999 D66 0.97534 -0.00018 -0.03462 0.00000 -0.03462 0.94072 D67 -0.10033 0.00030 -0.01365 0.00000 -0.01365 -0.11398 D68 3.01090 -0.00008 -0.02417 0.00000 -0.02417 2.98673 D69 0.00310 0.00002 0.00441 0.00000 0.00441 0.00751 D70 3.14159 0.00010 0.00677 0.00000 0.00677 -3.13483 D71 -3.14046 -0.00011 -0.00368 0.00000 -0.00368 3.13905 D72 -0.00197 -0.00003 -0.00132 0.00000 -0.00132 -0.00329 D73 3.13963 -0.00003 -0.00480 0.00000 -0.00480 3.13483 D74 0.00529 -0.00000 -0.00290 0.00000 -0.00290 0.00239 D75 -0.00003 0.00008 0.00305 0.00000 0.00305 0.00302 D76 -3.13437 0.00011 0.00495 0.00000 0.00495 -3.12942 D77 3.14006 0.00006 0.00237 0.00000 0.00237 -3.14076 D78 -0.00148 0.00007 0.00290 0.00000 0.00290 0.00141 D79 0.00149 -0.00002 0.00006 0.00000 0.00006 0.00155 D80 -3.14005 -0.00001 0.00059 0.00000 0.00059 -3.13946 D81 0.00236 -0.00009 -0.00348 0.00000 -0.00348 -0.00112 D82 -3.14071 0.00000 0.00027 0.00000 0.00027 -3.14044 D83 3.13660 -0.00012 -0.00537 0.00000 -0.00537 3.13122 D84 -0.00647 -0.00003 -0.00163 0.00000 -0.00163 -0.00810 D85 -0.03359 0.00131 0.03400 0.00000 0.03400 0.00041 D86 3.10286 0.00036 0.03777 0.00000 0.03777 3.14063 D87 3.13997 0.00075 0.00269 0.00000 0.00269 -3.14053 D88 -0.00676 -0.00021 0.00646 0.00000 0.00646 -0.00031 D89 2.94008 -0.00013 0.24993 0.00000 0.24993 -3.09318 D90 -0.20139 -0.00014 0.25056 0.00000 0.25056 0.04918 D91 -0.23492 0.00046 0.28265 0.00000 0.28265 0.04773 D92 2.90680 0.00045 0.28328 0.00000 0.28328 -3.09310 D93 -3.14067 -0.00002 -0.00079 0.00000 -0.00079 -3.14146 D94 0.00107 0.00000 -0.00046 0.00000 -0.00046 0.00061 D95 0.00087 -0.00002 -0.00132 0.00000 -0.00132 -0.00046 D96 -3.14058 -0.00001 -0.00099 0.00000 -0.00099 -3.14157 D97 3.13882 0.00007 0.00244 0.00000 0.00244 3.14127 D98 -0.00292 0.00005 0.00211 0.00000 0.00211 -0.00081 D99 -0.00130 -0.00003 -0.00126 0.00000 -0.00126 -0.00256 D100 3.14014 -0.00004 -0.00159 0.00000 -0.00159 3.13855 D101 3.12916 0.00005 0.01448 0.00000 0.01448 -3.13954 D102 -0.02249 0.00001 0.02817 0.00000 0.02817 0.00568 D103 -0.01255 0.00007 0.01385 0.00000 0.01385 0.00130 D104 3.11898 0.00003 0.02754 0.00000 0.02754 -3.13666 D105 -3.13031 -0.00006 -0.01291 0.00000 -0.01291 3.13997 D106 0.00646 0.00001 -0.00765 0.00000 -0.00765 -0.00119 D107 0.01140 -0.00007 -0.01229 0.00000 -0.01229 -0.00089 D108 -3.13501 -0.00000 -0.00703 0.00000 -0.00703 3.14115 D109 0.00690 -0.00008 -0.00767 0.00000 -0.00767 -0.00078 D110 3.13930 0.00000 0.00313 0.00000 0.00312 -3.14076 D111 -3.12487 -0.00003 -0.02105 0.00000 -0.02105 3.13726 D112 0.00753 0.00005 -0.01026 0.00000 -0.01026 -0.00272 D113 -0.00462 0.00008 0.00457 0.00000 0.00457 -0.00005 D114 3.13814 -0.00001 0.00423 0.00000 0.00423 -3.14081 D115 -3.14136 0.00002 -0.00072 0.00000 -0.00072 3.14110 D116 0.00140 -0.00007 -0.00106 0.00000 -0.00106 0.00034 D117 0.00020 0.00008 -0.00039 0.00000 -0.00039 -0.00018 D118 3.13781 0.00013 0.00336 0.00000 0.00336 3.14116 D119 -3.13221 -0.00000 -0.01118 0.00000 -0.01118 3.13980 D120 0.00539 0.00004 -0.00743 0.00000 -0.00743 -0.00204 D121 -0.00134 -0.00008 0.00193 0.00000 0.00193 0.00059 D122 -3.13894 -0.00013 -0.00181 0.00000 -0.00181 -3.14075 D123 3.13909 0.00001 0.00227 0.00000 0.00227 3.14136 D124 0.00149 -0.00004 -0.00148 0.00000 -0.00148 0.00001 Item Value Threshold Converged? Maximum Force 0.004807 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.865452 0.001800 NO RMS Displacement 0.143274 0.001200 NO Predicted change in Energy=-3.801686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747075 -1.719640 2.547272 2 9 0 -3.575915 -1.141492 1.752329 3 9 0 -7.063510 -1.196586 -1.385946 4 8 0 -0.921647 0.299013 -1.310383 5 7 0 -2.136177 2.078199 0.712125 6 7 0 1.560533 -1.013564 0.215704 7 7 0 -1.825146 2.807420 -0.394266 8 7 0 -3.448678 3.833770 0.786280 9 7 0 8.711434 0.921692 -1.613373 10 6 0 -1.587699 -0.203022 -0.163064 11 6 0 -0.888263 -1.556866 0.225471 12 6 0 -1.445183 0.823937 0.994291 13 6 0 -3.075070 -0.469434 -0.479997 14 6 0 -0.809244 -2.520283 -0.972260 15 6 0 0.482082 -1.375292 0.838805 16 6 0 -3.991017 -0.923272 0.470187 17 6 0 -3.579573 -0.273947 -1.770222 18 6 0 2.666090 -0.970730 1.045463 19 6 0 -5.326423 -1.174939 0.202496 20 6 0 -4.913501 -0.511807 -2.093594 21 6 0 -3.106070 2.709181 1.399126 22 6 0 2.410801 -1.322757 2.347614 23 6 0 -5.760401 -0.958591 -1.094626 24 6 0 3.970663 -0.569184 0.488550 25 6 0 -2.641618 3.845946 -0.305645 26 6 0 5.136480 -0.564145 1.273666 27 6 0 4.068233 -0.178531 -0.857086 28 6 0 6.356263 -0.182231 0.738823 29 6 0 5.284309 0.205296 -1.403277 30 6 0 6.439672 0.206749 -0.608030 31 6 0 7.694661 0.601769 -1.163806 32 1 0 -1.516451 -2.015425 0.991060 33 1 0 -0.386955 1.044701 1.135989 34 1 0 -1.852255 0.433542 1.924279 35 1 0 -0.171667 -2.111624 -1.754970 36 1 0 -1.802122 -2.703840 -1.386581 37 1 0 -0.393185 -3.476381 -0.648037 38 1 0 -1.092844 1.256638 -1.368273 39 1 0 -2.899898 0.066269 -2.539270 40 1 0 -5.995108 -1.524383 0.977665 41 1 0 -5.286854 -0.356283 -3.097416 42 1 0 -3.519266 2.326295 2.319333 43 1 0 3.088250 -1.372642 3.184766 44 1 0 -2.648974 4.629767 -1.047518 45 1 0 5.098723 -0.863673 2.313391 46 1 0 3.177528 -0.179100 -1.470404 47 1 0 7.245620 -0.184390 1.356396 48 1 0 5.343898 0.504684 -2.442260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.760652 4.692028 0.000000 4 O 4.662734 4.301209 6.321788 0.000000 5 N 5.109255 3.677130 6.277318 2.954847 0.000000 6 N 2.568359 5.362899 8.773420 3.195781 4.844698 7 N 5.980237 4.823585 6.667529 2.819164 1.361104 8 N 7.179540 5.069780 6.564301 4.824560 2.193214 9 N 9.365822 12.905953 15.918156 9.657939 11.154197 10 C 3.885514 2.915898 5.697993 1.418451 2.504147 11 C 2.844571 3.118863 6.392194 2.409200 3.873992 12 C 3.699666 2.996256 6.427568 2.420983 1.459542 13 C 5.033504 2.384489 4.154172 2.432546 2.965317 14 C 3.930683 4.120548 6.406181 2.841723 5.073849 15 C 1.762855 4.166117 7.868762 3.064761 4.335657 16 C 5.234310 1.365217 3.600020 3.753058 3.536636 17 C 6.280976 3.627811 3.624465 2.757590 3.711876 18 C 2.549297 6.284222 10.031345 4.475948 5.698144 19 C 6.533150 2.338242 2.353952 4.885017 4.584789 20 C 7.418801 4.120286 2.364789 4.147981 4.721622 21 C 5.981590 3.895278 6.218760 4.233445 1.345661 22 C 1.722024 6.018970 10.184202 5.207331 5.909005 23 C 7.495989 3.593129 1.356320 5.004163 5.061762 24 C 3.994171 7.673038 11.209832 5.284376 6.659738 25 C 7.113235 5.475647 6.793181 4.067989 2.101489 26 C 4.714247 8.744614 12.502531 6.642534 7.758147 27 C 4.999476 8.134454 11.190703 5.033133 6.786011 28 C 6.090739 10.029732 13.624752 7.576201 8.788162 29 C 6.316543 9.501330 12.427156 6.207359 7.940170 30 C 6.787678 10.377911 13.598177 7.395325 8.876391 31 C 8.211577 11.771521 14.868996 8.622872 10.116538 32 H 2.762758 2.363193 6.090199 3.317688 4.149653 33 H 3.304440 3.915199 7.480636 2.612792 2.075465 34 H 3.432321 2.341218 6.385302 3.368555 2.062723 35 H 4.416676 4.983092 6.962110 2.563454 5.244089 36 H 4.789807 3.929379 5.473026 3.130202 5.232977 37 H 3.820515 4.619874 7.087681 3.869312 5.978413 38 H 5.251193 4.653475 6.455034 0.974528 2.468109 39 H 6.508671 4.509269 4.501180 2.340472 3.899064 40 H 6.925231 2.568892 2.614496 5.856615 5.285873 41 H 8.374339 5.202297 2.606097 4.762135 5.510542 42 H 5.884149 3.514293 6.221049 4.902278 2.134854 43 H 2.451104 6.820294 11.134659 6.251405 6.731783 44 H 8.048020 6.481188 7.317722 4.669924 3.141625 45 H 4.441196 8.697201 12.716754 7.122389 7.972605 46 H 4.941871 7.544614 10.291806 4.130065 6.172057 47 H 6.782792 10.870990 14.604663 8.605210 9.672255 48 H 7.139596 9.993374 12.567970 6.370283 8.269076 6 7 8 9 10 6 N 0.000000 7 N 5.141479 0.000000 8 N 6.993883 2.254537 0.000000 9 N 7.630605 10.773195 12.732119 0.000000 10 C 3.272890 3.028629 4.545347 10.461382 0.000000 11 C 2.508361 4.506530 5.994096 10.083589 1.572598 12 C 3.607900 2.450850 3.621650 10.486484 1.553842 13 C 4.718993 3.508194 4.501178 11.922309 1.543922 14 C 3.049148 5.454407 7.101624 10.144039 2.574974 15 C 1.296980 4.933441 6.525945 8.888844 2.581075 16 C 5.558114 4.399584 4.798280 13.003745 2.587607 17 C 5.559822 3.803431 4.840059 12.350020 2.560381 18 C 1.382964 6.043049 7.780796 6.869997 4.488277 19 C 6.888859 5.336126 5.380882 14.309252 3.880247 20 C 6.891860 4.841788 5.415110 13.708552 3.857882 21 C 6.085763 2.206054 1.325767 12.325733 3.636869 22 C 2.315944 6.520699 7.959964 7.773348 4.852351 23 C 7.437476 5.491773 5.643455 14.602690 4.341674 24 C 2.465896 6.765517 8.632570 5.395897 5.608392 25 C 6.445519 1.324015 1.357864 11.796322 4.186313 26 C 3.756149 7.912881 9.658372 4.829390 6.885433 27 C 2.852493 6.622841 8.677739 4.831333 5.698406 28 C 4.895283 8.783926 10.595630 3.506894 7.995021 29 C 4.239485 7.637638 9.706959 3.507499 6.994951 30 C 5.096440 8.666972 10.624446 2.585104 8.050130 31 C 6.491524 9.802236 11.765317 1.156844 9.370772 32 H 3.327572 5.027350 6.163482 10.955335 2.149857 33 H 2.979278 2.741761 4.156362 9.505515 2.164749 34 H 4.081724 3.318386 3.924941 11.151000 2.198227 35 H 2.844258 5.364932 7.248755 9.387787 2.860432 36 H 4.090452 5.599928 7.083276 11.123434 2.792322 37 H 3.260142 6.449889 8.051808 10.157215 3.518088 38 H 3.834477 1.972278 4.102884 9.813060 1.956532 39 H 5.352697 3.642807 5.055146 11.679558 2.727772 40 H 7.611126 6.167276 5.935548 15.132057 4.740519 41 H 7.635149 5.412897 6.001543 14.134627 4.724158 42 H 6.433061 3.234987 2.151212 12.923974 4.036173 43 H 3.358301 7.377252 8.694302 7.739916 5.868601 44 H 7.152823 2.103896 2.153126 11.963648 5.026372 45 H 4.116010 8.291459 9.871985 5.626605 7.160832 46 H 2.480718 5.924873 8.068603 5.644139 4.941365 47 H 5.857382 9.710538 11.438473 3.491641 8.963070 48 H 4.866590 7.803337 9.940607 3.493029 7.330935 11 12 13 14 15 11 C 0.000000 12 C 2.563097 0.000000 13 C 2.542109 2.550072 0.000000 14 C 1.539148 3.931355 3.095525 0.000000 15 C 1.512281 2.928333 3.900403 2.501696 0.000000 16 C 3.176226 3.131884 1.395629 3.841195 4.510966 17 C 3.587732 3.661079 1.399077 3.654790 4.951466 18 C 3.694505 4.486203 5.961480 4.307002 2.230755 19 C 4.454623 4.436943 2.456039 4.857459 5.846688 20 C 4.761591 4.832026 2.446491 4.704922 6.201361 21 C 4.949272 2.544913 3.692649 6.184350 5.465503 22 C 3.929647 4.616102 6.230436 4.777481 2.449332 23 C 5.083140 5.114888 2.797864 5.193054 6.548311 24 C 4.965268 5.614976 7.112692 5.365470 3.597594 25 C 5.704973 3.500546 4.340597 6.658141 6.191009 26 C 6.195299 6.732245 8.397253 6.649985 4.744522 27 C 5.257241 5.901720 7.159162 5.411733 4.143520 28 C 7.391637 7.870210 9.514097 7.729087 5.994947 29 C 6.622589 7.170573 8.437234 6.689241 5.530513 30 C 7.583119 8.069653 9.539598 7.753461 6.331592 31 C 8.958592 9.393801 10.844454 9.060922 7.742126 32 H 1.091341 2.840258 2.642611 2.147010 2.104064 33 H 2.801518 1.090258 3.482812 4.163191 2.588419 34 H 2.788719 1.087655 2.844501 4.266485 3.146309 35 H 2.177937 4.218744 3.571007 1.089101 2.774390 36 H 2.179311 4.270968 2.726694 1.091403 3.454702 37 H 2.166254 4.721936 4.032676 1.091948 2.718707 38 H 3.240012 2.427567 2.774451 3.808200 3.778709 39 H 3.784843 3.895678 2.135010 3.676494 4.992722 40 H 5.162046 5.120225 3.429915 5.629140 6.480394 41 H 5.641860 5.735279 3.428655 5.408159 7.057821 42 H 5.136670 2.883511 3.981163 6.455085 5.648407 43 H 4.960244 5.493192 7.227226 5.812780 3.506516 44 H 6.557060 4.483574 5.148348 7.383325 7.030111 45 H 6.378395 6.885547 8.646926 6.960167 4.873349 46 H 4.615721 5.333879 6.337206 4.650122 3.745497 47 H 8.326028 8.756592 10.486669 8.704015 6.887060 48 H 7.085661 7.615998 8.699333 7.012309 6.159297 16 17 18 19 20 16 C 0.000000 17 C 2.368616 0.000000 18 C 6.682086 6.886355 0.000000 19 C 1.385028 2.784760 8.039438 0.000000 20 C 2.755586 1.393022 8.216720 2.425341 0.000000 21 C 3.852373 4.378130 6.854536 4.631228 5.083371 22 C 6.683383 7.344465 1.372841 8.030444 8.603916 23 C 2.362330 2.383522 8.694013 1.384799 1.383760 24 C 7.969571 7.886398 1.474213 9.321190 9.251980 25 C 5.016796 4.471942 7.293670 5.716263 5.229553 26 C 9.169829 9.236831 2.514004 10.535313 10.599212 27 C 8.201695 7.702717 2.492645 9.506582 9.072572 28 C 10.377259 10.248148 3.785913 11.737047 11.624921 29 C 9.529702 8.884409 3.772856 10.819944 10.246273 30 C 10.546980 10.097872 4.284906 11.874637 11.472478 31 C 11.897511 11.324441 5.713156 13.212574 12.691348 32 H 2.754557 3.861852 4.311379 3.980470 4.828655 33 H 4.159985 4.514167 3.659405 5.495139 5.774300 34 H 2.920553 4.139264 4.812456 4.197808 5.138892 35 H 4.577220 3.871836 4.146918 5.592903 5.015882 36 H 3.377761 3.034945 5.374330 4.157331 3.871118 37 H 4.551175 4.654885 4.301789 5.509709 5.595677 38 H 4.065877 2.947553 4.991681 5.128652 4.272108 39 H 3.350607 1.081267 6.701187 3.865993 2.141820 40 H 2.152963 3.866430 8.679141 1.081729 3.409958 41 H 3.837768 2.164032 8.988343 3.400175 1.082239 42 H 3.768498 4.846581 7.124026 4.472745 5.428870 43 H 7.595189 8.379672 2.217289 8.929711 9.624455 44 H 5.911071 5.043286 7.999753 6.513515 5.714731 45 H 9.274930 9.609187 2.745324 10.641260 10.944859 46 H 7.463761 6.764414 2.686603 8.723960 8.121810 47 H 11.295722 11.268033 4.656942 12.663686 12.643333 48 H 9.882411 8.982551 4.638072 11.120774 10.313537 21 22 23 24 25 21 C 0.000000 22 C 6.898698 0.000000 23 C 5.168832 8.874130 0.000000 24 C 7.852196 2.541094 9.866696 0.000000 25 C 2.100998 7.699494 5.782116 7.990393 0.000000 26 C 8.869614 3.026249 11.158244 1.405547 9.079754 27 C 8.056053 3.785027 9.862401 1.404587 7.843634 28 C 9.916250 4.410858 12.279161 2.429703 9.913576 29 C 9.193551 4.966002 11.110154 2.429917 8.790873 30 C 10.070355 5.225612 12.265259 2.810795 9.788004 31 C 11.298921 6.629709 13.545412 4.239054 10.867373 32 H 5.001531 4.212284 4.845420 5.696714 6.107627 33 H 3.198956 3.860095 6.153270 4.691763 3.874117 34 H 2.650731 4.630059 5.130830 6.080555 4.152127 35 H 6.465231 4.911481 5.744518 4.956955 6.610132 36 H 6.225852 5.796579 4.335793 6.434121 6.691253 37 H 7.057748 4.634044 5.945226 5.365333 7.667409 38 H 3.717722 5.721593 5.173800 5.693902 3.198812 39 H 4.747468 7.349460 3.364492 7.534992 4.397926 40 H 5.142688 8.519198 2.160924 10.023384 6.460125 41 H 5.862745 9.478203 2.144340 9.930061 5.696489 42 H 1.078940 6.962908 5.241018 8.236176 3.157548 43 H 7.630164 1.078076 9.837848 2.948521 8.499883 44 H 3.143828 8.518262 6.396323 8.556178 1.079262 45 H 8.995543 2.727059 11.381746 2.165476 9.431475 46 H 7.487321 4.058705 8.979720 2.149123 7.170782 47 H 10.748585 5.064964 13.257582 3.409775 10.805715 48 H 9.540336 5.906394 11.281078 3.410075 8.916144 26 27 28 29 30 26 C 0.000000 27 C 2.414530 0.000000 28 C 1.385563 2.789627 0.000000 29 C 2.789251 1.387260 2.426491 0.000000 30 C 2.415237 2.415407 1.404378 1.402599 0.000000 31 C 3.720876 3.722087 2.454785 2.454452 1.428260 32 H 6.815245 6.162671 8.087264 7.544189 8.413979 33 H 5.754623 5.031634 6.865427 6.270225 7.095534 34 H 7.089506 6.569840 8.316504 7.877517 8.672951 35 H 6.304265 4.745503 7.249512 5.937969 7.099305 36 H 7.733008 6.412380 8.799721 7.660343 8.775240 37 H 6.538444 5.551916 7.637398 6.808750 7.762408 38 H 7.007109 5.381239 7.873969 6.463330 7.643235 39 H 8.917359 7.172484 9.822635 8.263841 9.538186 40 H 11.176848 10.317386 12.426375 11.657012 12.654446 41 H 11.304666 9.621244 12.260065 10.720773 12.001061 42 H 9.185315 8.598484 10.311003 9.790781 10.594450 43 H 2.915684 4.326989 4.252013 5.325665 5.302057 44 H 9.642505 8.262981 10.365357 9.090626 10.117298 45 H 1.082668 3.403417 2.127212 3.871790 3.388015 46 H 3.393476 1.081441 3.871053 2.142614 3.396197 47 H 2.144652 3.872380 1.082755 3.407990 2.159054 48 H 3.872147 2.146365 3.408230 1.082898 2.157287 31 32 33 34 35 31 C 0.000000 32 H 9.815179 0.000000 33 H 8.414141 3.265140 0.000000 34 H 10.035347 2.642177 1.772574 0.000000 35 H 8.342128 3.059147 4.285602 4.779029 0.000000 36 H 10.058110 2.491726 4.734724 4.561520 1.773362 37 H 9.072518 2.466325 4.860348 4.902366 1.771139 38 H 8.814245 4.056142 2.610465 3.477800 3.513302 39 H 10.696885 4.325576 4.558480 4.599534 3.577931 40 H 14.018424 4.505516 6.170627 4.678972 6.459459 41 H 13.159653 5.803821 6.625216 6.134959 5.572121 42 H 11.868379 4.962470 3.585269 2.552941 6.892132 43 H 6.635315 5.140893 4.702987 5.409225 5.964406 44 H 11.100859 7.042513 4.768346 5.203330 7.216917 45 H 4.580100 6.843655 5.926283 7.081685 6.773916 46 H 4.594372 5.609308 4.582196 6.099010 3.877207 47 H 2.677892 8.958797 7.734045 9.136502 8.271093 48 H 2.677678 8.074838 6.777770 8.417621 6.143198 36 37 38 39 40 36 H 0.000000 37 H 1.768438 0.000000 38 H 4.023530 4.838361 0.000000 39 H 3.194888 4.733999 2.460418 0.000000 40 H 4.955997 6.150996 6.104891 4.947659 0.000000 41 H 4.536666 6.299403 4.814683 2.487496 4.297949 42 H 6.479555 7.228328 4.542040 5.394196 4.770492 43 H 6.825323 5.588961 6.717502 8.407911 9.348889 44 H 7.390123 8.423646 3.728596 4.807682 7.291882 45 H 8.043485 6.764418 7.509052 9.401651 11.193471 46 H 5.583749 4.929335 4.506423 6.175580 9.588539 47 H 9.784334 8.556068 8.889903 10.870630 13.313749 48 H 7.904092 7.209870 6.568906 8.256015 12.016075 41 42 43 44 45 41 H 0.000000 42 H 6.297758 0.000000 43 H 10.518611 7.621705 0.000000 44 H 6.001766 4.171220 9.319704 0.000000 45 H 11.721539 9.189432 2.249521 10.074740 0.000000 46 H 8.621156 8.092352 4.806571 7.566516 4.298457 47 H 13.301463 11.095655 4.694529 11.263121 2.446719 48 H 10.685662 10.224808 6.346315 9.102067 4.954667 46 47 48 46 H 0.000000 47 H 4.953807 0.000000 48 H 2.470875 4.303622 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): 0.2702318 0.0616365 0.0587078 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 3073.4804573842 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.12D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000025 -0.000020 0.000082 Rot= 1.000000 -0.000085 -0.000028 -0.000123 Ang= -0.02 deg. B after Tr= -0.003143 0.006619 -0.008437 Rot= 0.999991 0.004171 0.000760 -0.000547 Ang= 0.49 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 3.55D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2844 2511. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1353 323. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258474 A.U. after 10 cycles NFock= 10 Conv=0.16D-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 0.000035844 -0.000031420 0.000043385 2 9 0.000001300 -0.000006509 0.000018020 3 9 0.000049092 0.000010714 0.000007640 4 8 -0.000041485 -0.000000121 0.000024889 5 7 0.000009613 0.000001555 -0.000057404 6 7 -0.000001726 -0.000000052 -0.000033953 7 7 -0.000016356 0.000012289 0.000035477 8 7 -0.000061753 -0.000012475 0.000007293 9 7 0.000040731 0.000022075 -0.000015315 10 6 -0.000002246 0.000010094 -0.000059851 11 6 0.000010560 -0.000009382 0.000025867 12 6 -0.000018768 -0.000023953 0.000006149 13 6 0.000023240 -0.000005711 0.000091331 14 6 -0.000004830 0.000024140 0.000022282 15 6 -0.000028074 0.000022191 -0.000054392 16 6 0.000007608 0.000013490 -0.000064916 17 6 -0.000013057 0.000003572 -0.000016418 18 6 0.000026545 -0.000011839 0.000020939 19 6 0.000013014 0.000006546 -0.000010952 20 6 0.000054335 0.000020071 -0.000009683 21 6 0.000019384 0.000024377 0.000049625 22 6 0.000004573 0.000018597 -0.000026054 23 6 -0.000101332 -0.000032884 0.000017478 24 6 -0.000017121 -0.000002756 0.000001846 25 6 0.000055093 -0.000007921 -0.000032273 26 6 -0.000027948 -0.000018190 0.000019620 27 6 0.000004613 -0.000014957 0.000042782 28 6 0.000052475 0.000020548 -0.000025262 29 6 -0.000011557 0.000016463 -0.000043005 30 6 0.000005080 -0.000000317 0.000032960 31 6 -0.000045666 -0.000028476 0.000013590 32 1 -0.000004493 0.000005981 -0.000015411 33 1 -0.000003541 0.000009268 0.000005880 34 1 0.000006677 -0.000004889 0.000000301 35 1 0.000003792 -0.000004159 -0.000012103 36 1 0.000001292 -0.000001006 -0.000000203 37 1 0.000007018 -0.000002008 -0.000002435 38 1 0.000012239 -0.000016137 0.000011502 39 1 -0.000014899 -0.000003450 -0.000012774 40 1 -0.000000064 -0.000001424 0.000001156 41 1 0.000002510 0.000002406 -0.000002137 42 1 0.000010042 -0.000008914 0.000000049 43 1 -0.000004607 -0.000001280 0.000010196 44 1 -0.000000841 -0.000001440 0.000002113 45 1 -0.000022274 0.000009160 -0.000012961 46 1 -0.000004004 0.000003821 -0.000014008 47 1 -0.000008929 -0.000001371 -0.000003920 48 1 -0.000001098 -0.000004319 0.000013057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101332 RMS 0.000024931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050687 RMS 0.000012862 Search for a local minimum. Step number 24 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 17 18 19 20 22 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- -0.00259 0.00000 0.00229 0.00308 0.00450 Eigenvalues --- 0.00745 0.00885 0.01294 0.01445 0.01501 Eigenvalues --- 0.01570 0.01763 0.01832 0.02016 0.02049 Eigenvalues --- 0.02077 0.02112 0.02114 0.02139 0.02153 Eigenvalues --- 0.02159 0.02165 0.02183 0.02190 0.02228 Eigenvalues --- 0.02242 0.02280 0.02284 0.02305 0.02360 Eigenvalues --- 0.02430 0.02460 0.02504 0.02914 0.03710 Eigenvalues --- 0.04249 0.04758 0.04905 0.05278 0.05472 Eigenvalues --- 0.05574 0.05633 0.06014 0.06507 0.07374 Eigenvalues --- 0.07829 0.08148 0.09466 0.09931 0.11195 Eigenvalues --- 0.13555 0.14654 0.15601 0.15984 0.15995 Eigenvalues --- 0.16001 0.16002 0.16008 0.16014 0.16020 Eigenvalues --- 0.16030 0.16079 0.16138 0.17312 0.17391 Eigenvalues --- 0.17912 0.18306 0.19483 0.20055 0.22016 Eigenvalues --- 0.22443 0.22698 0.23067 0.23552 0.24020 Eigenvalues --- 0.24170 0.24433 0.24738 0.24889 0.24961 Eigenvalues --- 0.25124 0.25361 0.25887 0.26293 0.26544 Eigenvalues --- 0.27019 0.27299 0.28446 0.29544 0.30991 Eigenvalues --- 0.31381 0.32175 0.33019 0.34272 0.34559 Eigenvalues --- 0.34720 0.34822 0.35019 0.35137 0.35361 Eigenvalues --- 0.35541 0.35633 0.35677 0.35719 0.35768 Eigenvalues --- 0.35792 0.35919 0.35996 0.36174 0.36373 Eigenvalues --- 0.36557 0.37622 0.40548 0.40965 0.41539 Eigenvalues --- 0.42065 0.42806 0.43344 0.44560 0.45671 Eigenvalues --- 0.46063 0.46849 0.47083 0.47411 0.47544 Eigenvalues --- 0.47784 0.48448 0.48901 0.49928 0.50111 Eigenvalues --- 0.51704 0.52271 0.53982 0.55074 0.57712 Eigenvalues --- 0.62644 0.64653 1.36181 Eigenvalue 2 is 2.23D-06 Eigenvector: D92 D91 D90 D89 D46 1 -0.43126 -0.43023 -0.41973 -0.41870 0.11568 D5 D6 D47 D7 D40 1 -0.11544 -0.11503 0.10999 -0.10974 0.10295 Use linear search instead of GDIIS. RFO step: Lambda=-2.59384837D-03 EMin=-2.59338048D-03 I= 1 Eig= -2.59D-03 Dot1= 2.08D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.08D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.77D-06. Quartic linear search produced a step of -0.00102. Iteration 1 RMS(Cart)= 0.10461451 RMS(Int)= 0.00307446 Iteration 2 RMS(Cart)= 0.00602847 RMS(Int)= 0.00011530 Iteration 3 RMS(Cart)= 0.00001846 RMS(Int)= 0.00011503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33131 0.00005 -0.00001 0.04704 0.04700 3.37831 R2 3.25415 -0.00002 -0.00000 -0.01327 -0.01325 3.24090 R3 2.57989 0.00002 -0.00000 0.00839 0.00839 2.58827 R4 2.56307 -0.00005 0.00002 -0.02684 -0.02682 2.53625 R5 2.68048 -0.00005 0.00001 -0.01634 -0.01634 2.66415 R6 1.84159 -0.00002 0.00000 0.00091 0.00091 1.84250 R7 2.57211 -0.00002 0.00000 -0.01423 -0.01418 2.55793 R8 2.75813 0.00000 0.00000 -0.00103 -0.00103 2.75710 R9 2.54293 0.00001 -0.00001 0.01871 0.01875 2.56168 R10 2.45094 0.00001 0.00000 -0.01462 -0.01465 2.43629 R11 2.61342 0.00002 -0.00000 0.01048 0.01048 2.62391 R12 2.50203 -0.00002 -0.00000 0.00540 0.00537 2.50740 R13 2.50534 0.00001 0.00001 -0.01709 -0.01709 2.48825 R14 2.56599 0.00005 -0.00000 0.00117 0.00111 2.56710 R15 2.18612 0.00005 -0.00000 -0.01453 -0.01453 2.17159 R16 2.97178 -0.00000 -0.00001 0.00417 0.00416 2.97594 R17 2.93634 -0.00000 -0.00000 0.00599 0.00598 2.94232 R18 2.91759 -0.00003 -0.00000 0.00360 0.00360 2.92119 R19 2.90857 -0.00002 0.00000 -0.00370 -0.00370 2.90487 R20 2.85780 -0.00001 0.00000 -0.00870 -0.00869 2.84910 R21 2.06234 -0.00001 0.00000 -0.00812 -0.00811 2.05422 R22 2.06029 -0.00000 -0.00000 0.00076 0.00076 2.06105 R23 2.05537 -0.00000 0.00000 -0.00320 -0.00320 2.05217 R24 2.63736 -0.00003 0.00000 -0.00576 -0.00577 2.63159 R25 2.64387 0.00003 -0.00000 0.01443 0.01440 2.65827 R26 2.05810 0.00001 -0.00000 0.00257 0.00257 2.06067 R27 2.06245 -0.00000 0.00000 -0.00174 -0.00173 2.06072 R28 2.06348 0.00000 0.00000 -0.00050 -0.00050 2.06298 R29 2.61732 0.00001 0.00000 -0.00594 -0.00592 2.61140 R30 2.63243 -0.00002 0.00000 -0.01022 -0.01023 2.62221 R31 2.04330 -0.00000 0.00000 -0.00254 -0.00254 2.04076 R32 2.59429 -0.00002 0.00000 -0.00344 -0.00340 2.59090 R33 2.78586 -0.00004 -0.00000 0.00287 0.00287 2.78872 R34 2.61689 -0.00001 -0.00001 0.00701 0.00703 2.62392 R35 2.04417 0.00000 -0.00000 0.00201 0.00201 2.04618 R36 2.61493 0.00003 -0.00000 0.01006 0.01006 2.62499 R37 2.04513 0.00000 -0.00000 0.00323 0.00323 2.04837 R38 2.03890 -0.00000 0.00000 -0.00313 -0.00313 2.03577 R39 2.03727 0.00001 0.00000 -0.00170 -0.00170 2.03557 R40 2.65610 -0.00002 0.00000 0.01013 0.01014 2.66624 R41 2.65429 -0.00002 -0.00000 0.01385 0.01385 2.66814 R42 2.03951 -0.00000 0.00000 -0.00307 -0.00306 2.03644 R43 2.61833 0.00004 -0.00000 -0.00415 -0.00415 2.61418 R44 2.04595 -0.00001 0.00000 -0.00426 -0.00425 2.04169 R45 2.62154 0.00001 0.00000 -0.00818 -0.00818 2.61336 R46 2.04363 0.00001 0.00000 -0.00297 -0.00297 2.04066 R47 2.65389 -0.00002 -0.00000 0.00709 0.00709 2.66098 R48 2.04611 -0.00001 0.00000 -0.00216 -0.00216 2.04395 R49 2.65053 0.00002 -0.00000 0.00244 0.00243 2.65296 R50 2.04638 -0.00001 0.00000 -0.00094 -0.00094 2.04544 R51 2.69902 -0.00001 0.00000 -0.00886 -0.00886 2.69016 A1 1.55864 0.00000 0.00000 -0.01332 -0.01335 1.54529 A2 1.88952 -0.00001 0.00001 0.00961 0.00962 1.89914 A3 2.10524 0.00001 -0.00000 0.00996 0.00966 2.11490 A4 1.90549 0.00001 0.00000 -0.00075 -0.00088 1.90461 A5 2.27245 -0.00001 0.00000 -0.00931 -0.00958 2.26287 A6 1.96612 -0.00002 0.00000 0.00622 0.00616 1.97228 A7 1.79765 0.00001 0.00000 -0.00734 -0.00727 1.79038 A8 1.79849 -0.00001 -0.00000 -0.00904 -0.00908 1.78942 A9 1.87098 0.00000 0.00000 0.01333 0.01366 1.88464 A10 1.90231 0.00000 0.00001 0.03598 0.03630 1.93861 A11 1.92559 -0.00001 -0.00000 0.01137 0.01156 1.93715 A12 1.92215 -0.00001 0.00000 -0.03070 -0.03121 1.89094 A13 1.90778 0.00001 0.00000 -0.00451 -0.00542 1.90235 A14 1.93403 -0.00000 -0.00001 -0.02430 -0.02492 1.90911 A15 1.94921 0.00001 -0.00000 -0.00027 -0.00030 1.94891 A16 1.98216 -0.00000 0.00000 0.00020 0.00021 1.98237 A17 1.85359 -0.00000 0.00001 -0.01125 -0.01130 1.84229 A18 1.92222 -0.00001 0.00001 -0.00294 -0.00293 1.91930 A19 1.88856 -0.00000 -0.00001 -0.00865 -0.00871 1.87985 A20 1.86244 0.00001 -0.00001 0.02327 0.02329 1.88573 A21 1.96118 -0.00001 0.00001 0.00165 0.00154 1.96272 A22 1.88666 -0.00001 -0.00000 -0.00264 -0.00286 1.88380 A23 1.87189 0.00001 -0.00000 -0.00048 -0.00055 1.87134 A24 1.89616 0.00001 0.00001 0.02933 0.02933 1.92549 A25 1.94476 0.00000 -0.00001 -0.01700 -0.01695 1.92781 A26 1.90162 -0.00000 -0.00000 -0.01152 -0.01140 1.89022 A27 2.15150 0.00004 -0.00001 0.02842 0.02843 2.17993 A28 2.10899 -0.00003 0.00001 -0.00834 -0.00831 2.10068 A29 2.02265 -0.00002 0.00000 -0.02011 -0.02016 2.00249 A30 1.93311 0.00001 -0.00000 0.02178 0.02173 1.95485 A31 1.93262 -0.00000 -0.00000 0.00143 0.00138 1.93400 A32 1.91407 -0.00000 0.00001 -0.00305 -0.00303 1.91104 A33 1.89954 -0.00000 -0.00000 -0.00448 -0.00459 1.89495 A34 1.89534 -0.00001 -0.00000 -0.01435 -0.01433 1.88101 A35 1.88818 0.00000 0.00000 -0.00221 -0.00221 1.88597 A36 1.97696 -0.00001 0.00000 -0.00285 -0.00293 1.97403 A37 2.10112 -0.00000 -0.00001 -0.01484 -0.01483 2.08629 A38 2.20447 0.00001 0.00001 0.01802 0.01806 2.22252 A39 2.08498 -0.00000 -0.00000 -0.00102 -0.00101 2.08397 A40 2.03268 -0.00001 0.00000 -0.01438 -0.01437 2.01831 A41 2.16553 0.00002 -0.00000 0.01539 0.01538 2.18090 A42 2.13592 0.00001 -0.00000 0.00620 0.00614 2.14205 A43 2.06372 0.00002 -0.00000 0.02323 0.02325 2.08697 A44 2.08351 -0.00002 0.00000 -0.02947 -0.02945 2.05406 A45 1.99599 0.00002 -0.00000 -0.01061 -0.01060 1.98539 A46 2.08197 0.00001 -0.00000 0.00177 0.00174 2.08371 A47 2.20523 -0.00003 0.00000 0.00884 0.00882 2.21405 A48 2.04295 0.00001 -0.00001 0.00925 0.00927 2.05222 A49 2.11322 -0.00001 -0.00000 -0.01179 -0.01181 2.10141 A50 2.12701 -0.00000 0.00001 0.00255 0.00254 2.12955 A51 2.06418 0.00001 -0.00000 0.01471 0.01468 2.07886 A52 2.11897 -0.00001 -0.00000 -0.00983 -0.00983 2.10913 A53 2.10003 -0.00000 0.00001 -0.00489 -0.00488 2.09515 A54 1.92624 -0.00000 0.00000 0.00604 0.00610 1.93235 A55 2.14724 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0.00003 -0.09055 -0.09053 0.96394 D62 -1.02801 -0.00000 0.00003 -0.08677 -0.08674 -1.11475 D63 1.92226 -0.00000 0.00002 0.06085 0.06090 1.98316 D64 -1.26022 -0.00000 0.00003 0.07157 0.07159 -1.18862 D65 -2.15999 0.00000 0.00002 0.05827 0.05831 -2.10168 D66 0.94072 -0.00000 0.00004 0.06899 0.06900 1.00972 D67 -0.11398 0.00000 0.00001 0.05963 0.05965 -0.05433 D68 2.98673 -0.00000 0.00002 0.07035 0.07035 3.05707 D69 0.00751 -0.00000 -0.00000 -0.00747 -0.00741 0.00010 D70 -3.13483 -0.00000 -0.00001 -0.01091 -0.01088 3.13747 D71 3.13905 -0.00000 0.00000 -0.01147 -0.01139 3.12766 D72 -0.00329 -0.00000 0.00000 -0.01491 -0.01486 -0.01815 D73 3.13483 0.00000 0.00000 0.01176 0.01178 -3.13658 D74 0.00239 0.00000 0.00000 0.01826 0.01835 0.02074 D75 0.00302 0.00000 -0.00000 0.01542 0.01533 0.01835 D76 -3.12942 0.00000 -0.00001 0.02192 0.02190 -3.10752 D77 -3.14076 0.00000 -0.00000 0.00450 0.00457 -3.13619 D78 0.00141 0.00000 -0.00000 0.00258 0.00264 0.00406 D79 0.00155 0.00000 -0.00000 0.00784 0.00793 0.00948 D80 -3.13946 0.00000 -0.00000 0.00592 0.00600 -3.13346 D81 -0.00112 -0.00000 0.00000 -0.00922 -0.00930 -0.01042 D82 -3.14044 -0.00000 -0.00000 -0.00160 -0.00167 3.14107 D83 3.13122 -0.00000 0.00001 -0.01552 -0.01549 3.11573 D84 -0.00810 -0.00000 0.00000 -0.00790 -0.00786 -0.01596 D85 0.00041 0.00001 -0.00003 -0.01294 -0.01304 -0.01263 D86 3.14063 0.00000 -0.00004 0.00146 0.00152 -3.14103 D87 -3.14053 0.00001 -0.00000 -0.00517 -0.00529 3.13737 D88 -0.00031 -0.00000 -0.00001 0.00922 0.00928 0.00897 D89 -3.09318 -0.00001 -0.00025 -0.14037 -0.14061 3.04939 D90 0.04918 -0.00001 -0.00025 -0.14534 -0.14561 -0.09643 D91 0.04773 -0.00001 -0.00029 -0.14849 -0.14876 -0.10104 D92 -3.09310 -0.00001 -0.00029 -0.15346 -0.15376 3.03632 D93 -3.14146 0.00000 0.00000 0.00005 0.00006 -3.14140 D94 0.00061 -0.00000 0.00000 -0.00057 -0.00051 0.00010 D95 -0.00046 0.00000 0.00000 0.00197 0.00202 0.00156 D96 -3.14157 -0.00000 0.00000 0.00135 0.00144 -3.14013 D97 3.14127 0.00000 -0.00000 0.00070 0.00075 -3.14117 D98 -0.00081 0.00000 -0.00000 0.00133 0.00133 0.00052 D99 -0.00256 -0.00000 0.00000 -0.00684 -0.00683 -0.00939 D100 3.13855 -0.00000 0.00000 -0.00621 -0.00625 3.13230 D101 -3.13954 -0.00000 -0.00001 -0.01176 -0.01176 3.13189 D102 0.00568 -0.00001 -0.00003 -0.02350 -0.02358 -0.01790 D103 0.00130 -0.00000 -0.00001 -0.00687 -0.00685 -0.00554 D104 -3.13666 -0.00001 -0.00003 -0.01860 -0.01867 3.12785 D105 3.13997 0.00000 0.00001 0.01144 0.01140 -3.13181 D106 -0.00119 -0.00000 0.00001 0.01889 0.01889 0.01770 D107 -0.00089 0.00000 0.00001 0.00662 0.00661 0.00573 D108 3.14115 -0.00000 0.00001 0.01407 0.01410 -3.12794 D109 -0.00078 -0.00000 0.00001 0.00111 0.00115 0.00038 D110 -3.14076 -0.00000 -0.00000 0.00028 0.00033 -3.14043 D111 3.13726 0.00000 0.00002 0.01268 0.01264 -3.13328 D112 -0.00272 0.00000 0.00001 0.01185 0.01182 0.00909 D113 -0.00005 -0.00000 -0.00000 -0.00062 -0.00065 -0.00070 D114 -3.14081 -0.00000 -0.00000 -0.00459 -0.00462 3.13776 D115 3.14110 0.00000 0.00000 -0.00813 -0.00812 3.13298 D116 0.00034 -0.00000 0.00000 -0.01210 -0.01209 -0.01175 D117 -0.00018 0.00000 0.00000 0.00501 0.00501 0.00483 D118 3.14116 0.00000 -0.00000 0.00313 0.00313 -3.13890 D119 3.13980 0.00000 0.00001 0.00582 0.00583 -3.13756 D120 -0.00204 0.00000 0.00001 0.00394 0.00394 0.00190 D121 0.00059 -0.00000 -0.00000 -0.00525 -0.00525 -0.00466 D122 -3.14075 -0.00000 0.00000 -0.00337 -0.00337 3.13907 D123 3.14136 0.00000 -0.00000 -0.00129 -0.00130 3.14005 D124 0.00001 0.00000 0.00000 0.00059 0.00058 0.00059 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.551754 0.001800 NO RMS Displacement 0.103734 0.001200 NO Predicted change in Energy=-4.875458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763907 -1.784039 2.559244 2 9 0 -3.631760 -1.239837 1.701588 3 9 0 -7.061276 -1.168180 -1.492726 4 8 0 -0.906832 0.287393 -1.291111 5 7 0 -2.107629 2.066814 0.739644 6 7 0 1.539745 -0.997959 0.225365 7 7 0 -1.716017 2.801338 -0.327757 8 7 0 -3.301291 3.909872 0.851151 9 7 0 8.660904 0.943566 -1.672343 10 6 0 -1.588985 -0.214190 -0.163885 11 6 0 -0.903082 -1.567884 0.256877 12 6 0 -1.494645 0.775974 1.034010 13 6 0 -3.075594 -0.483706 -0.490894 14 6 0 -0.854632 -2.566451 -0.910799 15 6 0 0.476015 -1.389680 0.839486 16 6 0 -4.015362 -0.969087 0.414925 17 6 0 -3.570868 -0.256290 -1.787728 18 6 0 2.661072 -0.973845 1.043906 19 6 0 -5.345580 -1.206058 0.125101 20 6 0 -4.896578 -0.475883 -2.133758 21 6 0 -3.054077 2.751866 1.427063 22 6 0 2.414594 -1.378946 2.330336 23 6 0 -5.776692 -0.951403 -1.169996 24 6 0 3.957498 -0.545742 0.483741 25 6 0 -2.469971 3.888136 -0.223014 26 6 0 5.110568 -0.393478 1.282442 27 6 0 4.069784 -0.279157 -0.898227 28 6 0 6.316985 -0.001698 0.730388 29 6 0 5.268015 0.113156 -1.466413 30 6 0 6.403141 0.251749 -0.652061 31 6 0 7.643296 0.651950 -1.225134 32 1 0 -1.542110 -1.991221 1.027657 33 1 0 -0.451326 0.952161 1.298562 34 1 0 -2.002923 0.369481 1.903339 35 1 0 -0.276206 -2.183503 -1.752153 36 1 0 -1.860192 -2.803479 -1.259837 37 1 0 -0.384623 -3.493814 -0.577842 38 1 0 -0.986318 1.259116 -1.300057 39 1 0 -2.901219 0.090209 -2.560868 40 1 0 -6.015270 -1.578112 0.890302 41 1 0 -5.245675 -0.289863 -3.142952 42 1 0 -3.508018 2.350257 2.317676 43 1 0 3.085750 -1.459118 3.169044 44 1 0 -2.403931 4.692293 -0.937351 45 1 0 5.079542 -0.571697 2.347606 46 1 0 3.197252 -0.376729 -1.526944 47 1 0 7.186926 0.106862 1.363869 48 1 0 5.335292 0.309672 -2.528695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.511498 0.000000 3 F 8.833528 4.687254 0.000000 4 O 4.680537 4.325957 6.327442 0.000000 5 N 5.136704 3.765933 6.323550 2.955033 0.000000 6 N 2.582022 5.383512 8.772592 3.152391 4.791728 7 N 5.959067 4.911151 6.759143 2.811182 1.353599 8 N 7.201668 5.229909 6.739277 4.842010 2.198664 9 N 9.365293 12.932913 15.864383 9.597785 11.092370 10 C 3.926316 2.950402 5.711557 1.409807 2.507656 11 C 2.850695 3.104914 6.414377 2.416265 3.859408 12 C 3.739125 3.012709 6.414944 2.447533 1.458996 13 C 5.073063 2.384959 4.166273 2.436897 2.992713 14 C 3.908072 4.036942 6.388757 2.879547 5.075540 15 C 1.787727 4.199939 7.892973 3.043729 4.316542 16 C 5.301288 1.369656 3.599494 3.761949 3.600221 17 C 6.326172 3.625796 3.619601 2.763930 3.731688 18 C 2.559667 6.332695 10.049692 4.446680 5.663805 19 C 6.601889 2.328869 2.358476 4.892702 4.644748 20 C 7.468376 4.110142 2.361379 4.148580 4.743415 21 C 6.035997 4.042619 6.320567 4.251206 1.355582 22 C 1.715012 6.080548 10.220192 5.188779 5.903733 23 C 7.574955 3.595820 1.342126 5.026412 5.120390 24 C 4.005011 7.717626 11.211923 5.244609 6.608835 25 C 7.097358 5.599103 6.946840 4.068118 2.091701 26 C 4.738918 8.793197 12.508217 6.579959 7.645262 27 C 5.014738 8.185091 11.182320 5.024146 6.807836 28 C 6.112130 10.072425 13.611788 7.506901 8.674846 29 C 6.331844 9.543207 12.395722 6.179792 7.942518 30 C 6.801315 10.414592 13.565156 7.337941 8.812748 31 C 8.220800 11.801332 14.819207 8.558151 10.047026 32 H 2.776039 2.320646 6.122983 3.312453 4.107361 33 H 3.248522 3.883612 7.481882 2.712159 2.073205 34 H 3.566961 2.298634 6.283676 3.378263 2.060604 35 H 4.453038 4.906992 6.865519 2.591444 5.256269 36 H 4.744526 3.788597 5.457079 3.234712 5.270570 37 H 3.752833 4.562905 7.129044 3.883167 5.968677 38 H 5.217114 4.717308 6.544769 0.975009 2.463757 39 H 6.569741 4.524516 4.475550 2.372497 3.928121 40 H 6.984627 2.540421 2.634577 5.859592 5.345825 41 H 8.417997 5.193914 2.605973 4.752694 5.520490 42 H 5.949798 3.644674 6.286828 4.903562 2.128759 43 H 2.422476 6.879423 11.170447 6.235704 6.730927 44 H 8.012755 6.607702 7.506294 4.665789 3.129416 45 H 4.487680 8.760738 12.747682 7.057972 7.823216 46 H 4.959699 7.602879 10.289069 4.164154 6.264989 47 H 6.801441 10.907411 14.587567 8.520001 9.519444 48 H 7.153203 10.035153 12.527257 6.363665 8.316650 6 7 8 9 10 6 N 0.000000 7 N 5.033944 0.000000 8 N 6.921997 2.265340 0.000000 9 N 7.621136 10.627310 12.580186 0.000000 10 C 3.248809 3.022648 4.579321 10.424781 0.000000 11 C 2.508627 4.482495 6.009191 10.074675 1.574799 12 C 3.606697 2.450615 3.621978 10.511308 1.557009 13 C 4.698813 3.559013 4.599516 11.881848 1.545827 14 C 3.079623 5.467639 7.143764 10.170821 2.574934 15 C 1.289229 4.871560 6.507951 8.873879 2.579293 16 C 5.558415 4.478244 4.950195 12.988558 2.606185 17 C 5.542652 3.862781 4.938953 12.291022 2.562518 18 C 1.388511 5.940738 7.709579 6.859479 4.483170 19 C 6.889199 5.425682 5.556888 14.284022 3.896065 20 C 6.874903 4.910986 5.539808 13.639394 3.858634 21 C 6.050493 2.207316 1.316726 12.252225 3.670844 22 C 2.311150 6.449975 7.926595 7.773795 4.858645 23 C 7.448453 5.592988 5.817615 14.570087 4.369512 24 C 2.473214 6.637036 8.525109 5.384121 5.593998 25 C 6.336623 1.326857 1.358453 11.604629 4.196274 26 C 3.772742 7.707260 9.458551 4.808672 6.856239 27 C 2.860110 6.579542 8.656849 4.813802 5.706588 28 C 4.906078 8.573552 10.383939 3.487204 7.959223 29 C 4.242250 7.569648 9.655007 3.499097 6.987287 30 C 5.097477 8.516238 10.479385 2.572368 8.020567 31 C 6.486869 9.644785 11.606420 1.149157 9.333351 32 H 3.335877 4.983574 6.160257 10.954655 2.140049 33 H 2.986484 2.768359 4.131649 9.584314 2.189382 34 H 4.151625 3.312707 3.914999 11.261984 2.187564 35 H 2.934922 5.380576 7.284061 9.468730 2.850294 36 H 4.126172 5.683619 7.183461 11.176044 2.824726 37 H 3.252327 6.439261 8.084771 10.134586 3.518207 38 H 3.715144 1.963740 4.124718 9.659558 1.955690 39 H 5.354378 3.706981 5.137291 11.627569 2.749572 40 H 7.606378 6.256743 6.122515 15.110132 4.750116 41 H 7.608474 5.471684 6.113204 14.038410 4.717197 42 H 6.408450 3.226927 2.150774 12.883388 4.051818 43 H 3.356791 7.309998 8.659848 7.764938 5.874642 44 H 7.020217 2.102508 2.148530 11.705713 5.033484 45 H 4.149189 8.044536 9.620924 5.593046 7.134749 46 H 2.490750 5.973137 8.140106 5.622794 4.979197 47 H 5.865788 9.454321 11.168189 3.477250 8.913681 48 H 4.868359 7.795735 9.948636 3.492113 7.335691 11 12 13 14 15 11 C 0.000000 12 C 2.539203 0.000000 13 C 2.540554 2.532099 0.000000 14 C 1.537189 3.919655 3.073568 0.000000 15 C 1.507680 2.934518 3.899311 2.493774 0.000000 16 C 3.173299 3.127702 1.392576 3.781445 4.530962 17 C 3.608016 3.652188 1.406696 3.672028 4.956218 18 C 3.698038 4.509095 5.958622 4.326365 2.233647 19 C 4.459156 4.425412 2.460504 4.805452 5.868137 20 C 4.780756 4.814047 2.452560 4.712052 6.208057 21 C 4.965517 2.547640 3.761375 6.211895 5.473499 22 C 3.916873 4.648256 6.237223 4.754257 2.445574 23 C 5.115476 5.116386 2.824155 5.186737 6.582283 24 C 4.972069 5.636984 7.100573 5.402278 3.599932 25 C 5.696806 3.495272 4.421712 6.689100 6.137026 26 C 6.212487 6.712538 8.376521 6.716825 4.761062 27 C 5.265404 5.984121 7.159901 5.429710 4.143439 28 C 7.403142 7.856113 9.483902 7.791248 6.004609 29 C 6.624051 7.240512 8.421620 6.706401 5.526206 30 C 7.584071 8.092754 9.508591 7.790024 6.328494 31 C 8.953468 9.413876 10.803861 9.092398 7.733099 32 H 1.087048 2.767609 2.632522 2.135679 2.114258 33 H 2.764022 1.090662 3.485778 4.174273 2.560260 34 H 2.770176 1.085963 2.758786 4.225830 3.220492 35 H 2.192752 4.243324 3.509510 1.090460 2.812932 36 H 2.177883 4.267064 2.729437 1.090486 3.444393 37 H 2.162119 4.696946 4.038519 1.091682 2.678973 38 H 3.228452 2.437148 2.838529 3.847574 3.705696 39 H 3.831646 3.920698 2.155128 3.737524 5.015794 40 H 5.151292 5.098866 3.427408 5.554544 6.494219 41 H 5.661298 5.714302 3.432235 5.426474 7.057418 42 H 5.136576 2.860042 4.013278 6.452714 5.660803 43 H 4.939972 5.525760 7.232478 5.779093 3.498911 44 H 6.547408 4.477792 5.238456 7.422290 6.960002 45 H 6.415241 6.838251 8.635454 7.057667 4.912838 46 H 4.627483 5.468190 6.358729 4.646749 3.745823 47 H 8.335372 8.713563 10.445488 8.774245 6.895719 48 H 7.085332 7.717405 8.690517 7.014616 6.151830 16 17 18 19 20 16 C 0.000000 17 C 2.357400 0.000000 18 C 6.705998 6.882595 0.000000 19 C 1.381895 2.776792 8.062543 0.000000 20 C 2.741456 1.387611 8.213622 2.416030 0.000000 21 C 3.974165 4.432939 6.833056 4.755129 5.147098 22 C 6.721690 7.351501 1.371043 8.069278 8.613762 23 C 2.369509 2.393833 8.723401 1.388518 1.389085 24 C 7.984388 7.868904 1.475729 9.333376 9.233139 25 C 5.136907 4.564709 7.181333 5.860130 5.346403 26 C 9.185124 9.209349 2.528588 10.551339 10.574507 27 C 8.220095 7.692289 2.497787 9.516061 9.053226 28 C 10.382329 10.206633 3.795927 11.740199 11.583272 29 C 9.533717 8.852434 3.778813 10.813031 10.203493 30 C 10.543914 10.051304 4.287362 11.864301 11.419656 31 C 11.884522 11.264941 5.710894 13.190384 12.623235 32 H 2.745391 3.879722 4.324587 3.987164 4.852139 33 H 4.144196 4.551602 3.668974 5.476188 5.794859 34 H 2.838495 4.058819 4.929097 4.100952 5.038456 35 H 4.489134 3.817096 4.231881 5.493454 4.940591 36 H 3.288552 3.113400 5.394128 4.076486 3.924422 37 H 4.532338 4.700803 4.272771 5.508089 5.646815 38 H 4.132936 3.035486 4.876857 5.206853 4.358373 39 H 3.349443 1.079925 6.713098 3.856117 2.117627 40 H 2.143952 3.859295 8.698715 1.082794 3.407539 41 H 3.825376 2.154701 8.972973 3.395521 1.083948 42 H 3.859522 4.863371 7.122486 4.564142 5.452562 43 H 7.632241 8.386117 2.220823 8.967551 9.633485 44 H 6.039585 5.154935 7.853964 6.676275 5.861290 45 H 9.306474 9.593230 2.776753 10.678254 10.936854 46 H 7.492899 6.774213 2.693196 8.740538 8.117151 47 H 11.293777 11.215818 4.664082 12.661833 12.593016 48 H 9.886094 8.954833 4.643527 11.109505 10.269579 21 22 23 24 25 21 C 0.000000 22 C 6.912732 0.000000 23 C 5.279351 8.918087 0.000000 24 C 7.805527 2.546506 9.881997 0.000000 25 C 2.086874 7.623695 5.937366 7.840353 0.000000 26 C 8.750744 3.055733 11.173995 1.410914 8.835338 27 C 8.083530 3.791148 9.873139 1.411918 7.783999 28 C 9.792051 4.436812 12.278861 2.433926 9.656624 29 C 9.197402 4.978321 11.099852 2.440226 8.699020 30 C 10.000616 5.240455 12.250069 2.811977 9.598934 31 C 11.219517 6.641177 13.515541 4.235543 10.665614 32 H 4.994241 4.210387 4.882887 5.712350 6.082100 33 H 3.166980 3.835637 6.170645 4.727090 3.874283 34 H 2.647172 4.770092 5.042961 6.195120 4.137685 35 H 6.494755 4.955242 5.666774 5.060211 6.634431 36 H 6.285431 5.761286 4.333271 6.479425 6.798864 37 H 7.081959 4.556949 5.990735 5.354634 7.679047 38 H 3.733780 5.630748 5.277404 5.557047 3.205151 39 H 4.797018 7.371577 3.359736 7.531007 4.480602 40 H 5.273091 8.554296 2.166682 10.034300 6.609727 41 H 5.911028 9.477484 2.147596 9.895290 5.803985 42 H 1.077285 6.998889 5.311469 8.214868 3.146064 43 H 7.646199 1.077177 9.880685 2.967331 8.424086 44 H 3.127044 8.411652 6.578826 8.362074 1.077640 45 H 8.834547 2.784582 11.418210 2.175695 9.137469 46 H 7.589029 4.061477 8.999407 2.156245 7.211569 47 H 10.577248 5.090858 13.251256 3.410238 10.491515 48 H 9.591342 5.915411 11.265548 3.421231 8.890653 26 27 28 29 30 26 C 0.000000 27 C 2.419011 0.000000 28 C 1.383364 2.789136 0.000000 29 C 2.799584 1.382932 2.437101 0.000000 30 C 2.414408 2.405622 1.408127 1.403884 0.000000 31 C 3.714238 3.707265 2.451616 2.447544 1.423572 32 H 6.846592 6.175236 8.112456 7.551595 8.424926 33 H 5.722383 5.175178 6.858768 6.407798 7.160952 34 H 7.181182 6.719172 8.410378 8.017947 8.786686 35 H 6.436636 4.821136 7.375191 6.007884 7.194049 36 H 7.801460 6.455042 8.870016 7.704594 8.830996 37 H 6.577984 5.502582 7.669282 6.764031 7.752967 38 H 6.824397 5.300181 7.684438 6.360628 7.485907 39 H 8.899085 7.176050 9.788569 8.242253 9.499514 40 H 11.195598 10.324459 12.433631 11.650194 12.646906 41 H 11.262620 9.582102 12.197578 10.654149 11.924462 42 H 9.103835 8.641697 10.226527 9.815432 10.557185 43 H 2.965593 4.347795 4.302557 5.359271 5.341629 44 H 9.341319 8.162464 10.043369 8.950260 9.867337 45 H 1.080416 3.411835 2.114606 3.879599 3.380530 46 H 3.399075 1.079870 3.868970 2.128782 3.382031 47 H 2.137342 3.870744 1.081610 3.419467 2.167783 48 H 3.881969 2.146312 3.417937 1.082399 2.159956 31 32 33 34 35 31 C 0.000000 32 H 9.820035 0.000000 33 H 8.484225 3.150665 0.000000 34 H 10.144785 2.559704 1.764291 0.000000 35 H 8.428289 3.060528 4.378346 4.781412 0.000000 36 H 10.112243 2.448176 4.757640 4.482603 1.770807 37 H 9.058357 2.484992 4.826182 4.868285 1.762860 38 H 8.651272 4.036316 2.670816 3.476591 3.544048 39 H 10.643614 4.365437 4.651896 4.562244 3.565737 40 H 14.000167 4.494295 6.125882 4.573652 6.347120 41 H 13.064861 5.831380 6.652477 6.034503 5.496892 42 H 11.823178 4.937345 3.512354 2.521995 6.896601 43 H 6.673577 5.126964 4.671604 5.553412 6.003804 44 H 10.833002 7.019498 4.774993 5.188162 7.243458 45 H 4.564495 6.899535 5.832078 7.158527 6.934694 46 H 4.573465 5.620864 4.802244 6.274192 3.921742 47 H 2.684833 8.983933 7.685160 9.209415 8.405575 48 H 2.672697 8.077153 6.967470 8.572975 6.189333 36 37 38 39 40 36 H 0.000000 37 H 1.766064 0.000000 38 H 4.155713 4.844995 0.000000 39 H 3.339139 4.807376 2.573487 0.000000 40 H 4.836249 6.126136 6.175589 4.938744 0.000000 41 H 4.617996 6.361990 4.892619 2.445353 4.303371 42 H 6.486519 7.231375 4.542857 5.410750 4.873992 43 H 6.773820 5.497512 6.628982 8.430665 9.382718 44 H 7.522383 8.439146 3.732008 4.905332 7.463248 45 H 8.133535 6.852307 7.311086 9.392751 11.235278 46 H 5.615887 4.842194 4.497746 6.203094 9.599842 47 H 9.859221 8.606013 8.673298 10.824717 13.317709 48 H 7.942084 7.140712 6.509512 8.239497 12.003688 41 42 43 44 45 41 H 0.000000 42 H 6.309370 0.000000 43 H 10.517657 7.662503 0.000000 44 H 6.145084 4.159248 9.210805 0.000000 45 H 11.697682 9.071102 2.331841 9.721260 0.000000 46 H 8.596629 8.196231 4.820405 7.577324 4.311979 47 H 13.230207 10.969247 4.746640 10.876870 2.422653 48 H 10.615725 10.288607 6.375993 9.035226 4.961908 46 47 48 46 H 0.000000 47 H 4.950571 0.000000 48 H 2.458835 4.315290 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): 0.2633706 0.0619361 0.0589736 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 3068.9504337108 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.62D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.005501 -0.001009 -0.012003 Rot= 0.999991 -0.004189 -0.000063 0.000059 Ang= -0.48 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 3.22D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3637 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1642 1022. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.81990978 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003020016 0.000415336 -0.008705314 2 9 0.000211053 0.000514231 -0.000529349 3 9 -0.007404262 -0.001549032 -0.000911658 4 8 0.000772855 0.001829610 -0.000199292 5 7 -0.006188980 0.001032680 0.007732351 6 7 0.005118079 0.000022512 -0.001872813 7 7 -0.003562298 0.004992552 -0.000389451 8 7 0.000665347 0.001350194 -0.005099777 9 7 0.015834495 0.005998081 -0.007821816 10 6 -0.002273729 -0.003455505 0.009593996 11 6 -0.000452163 0.002045757 -0.007282149 12 6 0.001218908 0.002386866 -0.002885504 13 6 -0.002056974 0.001529832 -0.011387433 14 6 0.001131924 -0.002466843 -0.001881646 15 6 -0.003688337 -0.001636711 0.010715120 16 6 0.003846573 0.000299972 0.005335649 17 6 0.002402170 -0.000197727 0.003082634 18 6 -0.001265161 0.000295528 -0.001265360 19 6 -0.006422920 -0.001005755 -0.003010213 20 6 -0.006758929 -0.001936338 -0.001370531 21 6 0.005799086 -0.012529335 0.002072643 22 6 0.003465693 0.001245739 0.004345226 23 6 0.014488723 0.003064282 0.003214541 24 6 0.003022940 0.000903720 -0.003479007 25 6 0.003707786 0.004009695 -0.004213250 26 6 -0.004696290 -0.000839833 -0.001664277 27 6 -0.004569474 -0.001133962 0.004285770 28 6 -0.001179969 0.000384921 -0.005157044 29 6 0.003646087 0.000043253 0.004212337 30 6 -0.000926997 0.000610043 0.001685413 31 6 -0.011621401 -0.006020695 0.007142244 32 1 0.000907619 -0.001534873 0.003064074 33 1 0.000632384 -0.000620925 -0.002055672 34 1 -0.000367977 -0.000292631 0.000818833 35 1 -0.000071348 0.001650013 0.001197586 36 1 -0.000698098 0.000051640 -0.000179641 37 1 -0.000469548 -0.000711990 0.000252824 38 1 -0.001323890 -0.000771654 -0.000239929 39 1 0.003021214 0.001137301 0.001677410 40 1 0.000074718 0.000126987 -0.000660013 41 1 0.000016912 -0.000194709 0.000842227 42 1 -0.001280969 0.000977473 0.001525598 43 1 0.002964716 0.000448637 -0.000793625 44 1 0.000069516 0.000791503 -0.001007686 45 1 -0.002029169 -0.000961358 0.001662122 46 1 -0.001686719 -0.000975337 0.000282243 47 1 0.001145929 0.000535915 -0.000606570 48 1 -0.000149108 0.000140936 -0.000071820 ------------------------------------------------------------------- Cartesian Forces: Max 0.015834495 RMS 0.003965444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018587660 RMS 0.002193469 Search for a local minimum. Step number 25 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 16 17 18 19 20 22 21 23 25 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00138 0.00292 0.00458 0.00627 Eigenvalues --- 0.00758 0.00890 0.01337 0.01478 0.01501 Eigenvalues --- 0.01655 0.01764 0.01832 0.02024 0.02050 Eigenvalues --- 0.02111 0.02116 0.02144 0.02149 0.02152 Eigenvalues --- 0.02164 0.02169 0.02186 0.02196 0.02228 Eigenvalues --- 0.02242 0.02280 0.02284 0.02316 0.02384 Eigenvalues --- 0.02453 0.02462 0.02508 0.02910 0.03730 Eigenvalues --- 0.04767 0.04858 0.04983 0.05336 0.05378 Eigenvalues --- 0.05620 0.06056 0.06304 0.06569 0.07422 Eigenvalues --- 0.07958 0.08386 0.09678 0.10470 0.13233 Eigenvalues --- 0.14552 0.15398 0.15721 0.15984 0.15996 Eigenvalues --- 0.16000 0.16003 0.16011 0.16016 0.16023 Eigenvalues --- 0.16033 0.16105 0.16152 0.17351 0.17643 Eigenvalues --- 0.18099 0.19026 0.19304 0.20402 0.22039 Eigenvalues --- 0.22444 0.22862 0.23255 0.23513 0.24048 Eigenvalues --- 0.24288 0.24466 0.24845 0.24924 0.25043 Eigenvalues --- 0.25152 0.25442 0.25927 0.26427 0.26550 Eigenvalues --- 0.27137 0.27553 0.28599 0.29776 0.31040 Eigenvalues --- 0.31544 0.32256 0.32800 0.34448 0.34565 Eigenvalues --- 0.34726 0.34861 0.35031 0.35190 0.35410 Eigenvalues --- 0.35583 0.35643 0.35691 0.35721 0.35788 Eigenvalues --- 0.35833 0.35992 0.36084 0.36355 0.36495 Eigenvalues --- 0.37340 0.37640 0.40453 0.41194 0.41879 Eigenvalues --- 0.42413 0.42871 0.43731 0.44625 0.45761 Eigenvalues --- 0.46081 0.46900 0.47279 0.47481 0.47541 Eigenvalues --- 0.47971 0.48860 0.49424 0.50006 0.51450 Eigenvalues --- 0.51851 0.53480 0.54659 0.57884 0.61686 Eigenvalues --- 0.63995 0.68428 1.49267 RFO step: Lambda=-2.42270926D-05 EMin= 9.23495948D-07 Quartic linear search produced a step of -0.99621. Iteration 1 RMS(Cart)= 0.16997201 RMS(Int)= 0.01900811 Iteration 2 RMS(Cart)= 0.07683998 RMS(Int)= 0.00268256 Iteration 3 RMS(Cart)= 0.00461363 RMS(Int)= 0.00011569 Iteration 4 RMS(Cart)= 0.00001513 RMS(Int)= 0.00011547 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37831 -0.00564 -0.04682 0.00461 -0.04231 3.33600 R2 3.24090 0.00350 0.01320 0.00020 0.01349 3.25439 R3 2.58827 -0.00054 -0.00836 0.00024 -0.00811 2.58016 R4 2.53625 0.00756 0.02672 -0.00957 0.01715 2.55340 R5 2.66415 0.00046 0.01627 -0.00437 0.01190 2.67605 R6 1.84250 -0.00066 -0.00091 -0.00309 -0.00399 1.83851 R7 2.55793 0.00639 0.01413 -0.00146 0.01270 2.57063 R8 2.75710 0.00076 0.00103 -0.00574 -0.00471 2.75239 R9 2.56168 -0.00700 -0.01868 0.00532 -0.01337 2.54831 R10 2.43629 0.00362 0.01459 0.00056 0.01503 2.45132 R11 2.62391 -0.00167 -0.01044 0.00148 -0.00896 2.61495 R12 2.50740 -0.00314 -0.00535 0.00019 -0.00513 2.50227 R13 2.48825 0.00840 0.01702 -0.00204 0.01495 2.50320 R14 2.56710 0.00033 -0.00111 0.00161 0.00049 2.56759 R15 2.17159 0.01859 0.01447 0.00392 0.01839 2.18998 R16 2.97594 0.00108 -0.00414 0.00497 0.00082 2.97676 R17 2.94232 -0.00132 -0.00596 -0.00046 -0.00642 2.93590 R18 2.92119 -0.00089 -0.00359 0.00050 -0.00309 2.91810 R19 2.90487 0.00142 0.00369 -0.00125 0.00244 2.90731 R20 2.84910 0.00139 0.00866 0.00043 0.00909 2.85819 R21 2.05422 0.00224 0.00808 -0.00271 0.00537 2.05960 R22 2.06105 0.00001 -0.00076 -0.00046 -0.00122 2.05983 R23 2.05217 0.00094 0.00318 -0.00084 0.00235 2.05452 R24 2.63159 0.00102 0.00575 -0.00066 0.00509 2.63668 R25 2.65827 -0.00477 -0.01434 0.00148 -0.01285 2.64542 R26 2.06067 -0.00038 -0.00256 0.00019 -0.00237 2.05830 R27 2.06072 0.00069 0.00173 -0.00151 0.00022 2.06094 R28 2.06298 0.00048 0.00050 -0.00033 0.00017 2.06315 R29 2.61140 0.00290 0.00590 -0.00342 0.00248 2.61388 R30 2.62221 0.00351 0.01019 -0.00233 0.00786 2.63006 R31 2.04076 0.00104 0.00253 -0.00015 0.00238 2.04314 R32 2.59090 -0.00020 0.00338 -0.00069 0.00281 2.59371 R33 2.78872 -0.00338 -0.00286 0.00267 -0.00019 2.78854 R34 2.62392 -0.00309 -0.00700 0.00449 -0.00252 2.62140 R35 2.04618 -0.00056 -0.00201 0.00060 -0.00140 2.04478 R36 2.62499 -0.00237 -0.01002 0.00225 -0.00778 2.61721 R37 2.04837 -0.00082 -0.00322 0.00100 -0.00222 2.04615 R38 2.03577 0.00144 0.00312 -0.00108 0.00204 2.03781 R39 2.03557 0.00120 0.00169 -0.00159 0.00010 2.03567 R40 2.66624 -0.00502 -0.01010 0.00173 -0.00838 2.65786 R41 2.66814 -0.00609 -0.01380 0.00209 -0.01171 2.65643 R42 2.03644 0.00126 0.00305 -0.00044 0.00261 2.03905 R43 2.61418 0.00276 0.00414 0.00177 0.00591 2.62009 R44 2.04169 0.00186 0.00424 -0.00265 0.00159 2.04328 R45 2.61336 0.00381 0.00815 -0.00100 0.00714 2.62051 R46 2.04066 0.00129 0.00296 -0.00086 0.00210 2.04275 R47 2.66098 -0.00368 -0.00706 0.00129 -0.00577 2.65521 R48 2.04395 0.00061 0.00215 -0.00114 0.00101 2.04496 R49 2.65296 -0.00060 -0.00242 0.00080 -0.00161 2.65134 R50 2.04544 0.00009 0.00094 -0.00076 0.00018 2.04562 R51 2.69016 0.00395 0.00883 -0.00272 0.00611 2.69627 A1 1.54529 0.00261 0.01330 -0.00174 0.01162 1.55691 A2 1.89914 -0.00099 -0.00958 -0.00499 -0.01458 1.88456 A3 2.11490 -0.00099 -0.00962 -0.00205 -0.01167 2.10323 A4 1.90461 -0.00037 0.00087 0.00061 0.00139 1.90600 A5 2.26287 0.00136 0.00954 0.00153 0.01108 2.27395 A6 1.97228 -0.00012 -0.00614 -0.00098 -0.00723 1.96505 A7 1.79038 0.00465 0.00724 -0.00139 0.00581 1.79619 A8 1.78942 0.00452 0.00904 -0.00079 0.00808 1.79749 A9 1.88464 0.00005 -0.01361 -0.00300 -0.01658 1.86806 A10 1.93861 -0.00203 -0.03616 -0.00790 -0.04396 1.89465 A11 1.93715 -0.00106 -0.01152 0.00049 -0.01085 1.92630 A12 1.89094 0.00226 0.03109 -0.00030 0.03047 1.92141 A13 1.90235 -0.00031 0.00540 0.00199 0.00711 1.90946 A14 1.90911 0.00118 0.02483 0.00867 0.03338 1.94249 A15 1.94891 -0.00101 0.00030 0.00248 0.00276 1.95167 A16 1.98237 0.00067 -0.00021 -0.00331 -0.00352 1.97885 A17 1.84229 0.00086 0.01126 -0.00589 0.00531 1.84760 A18 1.91930 0.00041 0.00292 -0.00591 -0.00298 1.91632 A19 1.87985 0.00054 0.00868 0.00697 0.01564 1.89549 A20 1.88573 -0.00148 -0.02320 0.00659 -0.01662 1.86911 A21 1.96272 0.00024 -0.00153 -0.00724 -0.00898 1.95373 A22 1.88380 0.00072 0.00285 -0.00120 0.00120 1.88500 A23 1.87134 -0.00020 0.00054 0.00721 0.00772 1.87906 A24 1.92549 -0.00159 -0.02922 -0.01123 -0.04056 1.88493 A25 1.92781 0.00026 0.01689 0.00976 0.02673 1.95454 A26 1.89022 0.00064 0.01136 0.00333 0.01484 1.90506 A27 2.17993 -0.00250 -0.02833 0.00394 -0.02439 2.15555 A28 2.10068 -0.00049 0.00828 -0.00385 0.00443 2.10510 A29 2.00249 0.00300 0.02009 -0.00013 0.01996 2.02246 A30 1.95485 -0.00288 -0.02165 0.00073 -0.02093 1.93392 A31 1.93400 0.00013 -0.00137 -0.00035 -0.00171 1.93229 A32 1.91104 0.00076 0.00302 -0.00622 -0.00323 1.90781 A33 1.89495 0.00107 0.00457 0.00233 0.00692 1.90187 A34 1.88101 0.00124 0.01427 0.00364 0.01787 1.89888 A35 1.88597 -0.00020 0.00220 0.00002 0.00222 1.88819 A36 1.97403 -0.00103 0.00292 0.00073 0.00351 1.97753 A37 2.08629 0.00212 0.01477 0.00594 0.02082 2.10711 A38 2.22252 -0.00109 -0.01799 -0.00643 -0.02433 2.19820 A39 2.08397 0.00071 0.00101 0.00005 0.00105 2.08502 A40 2.01831 0.00190 0.01432 0.00059 0.01490 2.03321 A41 2.18090 -0.00262 -0.01532 -0.00063 -0.01595 2.16495 A42 2.14205 -0.00088 -0.00611 0.00079 -0.00532 2.13673 A43 2.08697 -0.00301 -0.02316 -0.00221 -0.02538 2.06159 A44 2.05406 0.00389 0.02934 0.00145 0.03078 2.08484 A45 1.98539 0.00224 0.01056 0.00002 0.01075 1.99614 A46 2.08371 -0.00005 -0.00174 0.00050 -0.00131 2.08240 A47 2.21405 -0.00220 -0.00879 -0.00062 -0.00949 2.20456 A48 2.05222 -0.00118 -0.00923 0.00306 -0.00619 2.04603 A49 2.10141 0.00098 0.01176 0.00421 0.01598 2.11739 A50 2.12955 0.00020 -0.00253 -0.00727 -0.00980 2.11976 A51 2.07886 -0.00190 -0.01462 0.00116 -0.01346 2.06539 A52 2.10913 0.00122 0.00980 0.00303 0.01284 2.12197 A53 2.09515 0.00068 0.00486 -0.00421 0.00066 2.09581 A54 1.93235 -0.00309 -0.00608 -0.00039 -0.00658 1.92576 A55 2.12355 0.00323 0.02360 -0.00064 0.02301 2.14656 A56 2.22728 -0.00014 -0.01753 0.00100 -0.01648 2.21081 A57 1.94772 -0.00369 -0.02062 0.00206 -0.01896 1.92876 A58 2.06940 0.00473 0.03230 -0.00561 0.02589 2.09529 A59 2.26600 -0.00104 -0.01161 0.00415 -0.00821 2.25780 A60 2.08499 -0.00304 -0.01931 0.00130 -0.01800 2.06699 A61 2.08850 -0.00056 -0.00603 0.00293 -0.00310 2.08540 A62 2.10970 0.00359 0.02534 -0.00422 0.02110 2.13080 A63 2.13457 -0.00319 -0.01224 0.00235 -0.00988 2.12469 A64 2.08998 0.00118 0.00341 -0.00236 0.00106 2.09104 A65 2.05863 0.00201 0.00884 -0.00001 0.00883 2.06745 A66 2.00783 -0.00569 -0.01091 0.00234 -0.00879 1.99904 A67 2.12241 0.00269 0.00444 -0.00505 -0.00074 2.12167 A68 2.15282 0.00301 0.00659 0.00305 0.00950 2.16232 A69 2.11457 -0.00005 -0.00210 0.00007 -0.00207 2.11251 A70 2.11393 -0.00210 -0.01196 0.00529 -0.00670 2.10723 A71 2.05465 0.00215 0.01408 -0.00558 0.00846 2.06311 A72 2.12305 -0.00227 -0.01116 0.00057 -0.01062 2.11243 A73 2.08122 -0.00030 -0.00294 -0.00338 -0.00636 2.07486 A74 2.07889 0.00257 0.01413 0.00288 0.01697 2.09585 A75 2.08992 0.00093 0.00311 -0.00203 0.00106 2.09098 A76 2.08992 0.00081 0.00720 0.00124 0.00841 2.09833 A77 2.10334 -0.00174 -0.01032 0.00080 -0.00955 2.09379 A78 2.08318 0.00226 0.01019 -0.00131 0.00889 2.09206 A79 2.10433 -0.00125 -0.00704 -0.00018 -0.00722 2.09711 A80 2.09568 -0.00101 -0.00315 0.00148 -0.00167 2.09401 A81 2.09700 -0.00289 -0.00885 0.00257 -0.00628 2.09072 A82 2.09338 0.00077 0.00329 -0.00263 0.00066 2.09404 A83 2.09281 0.00211 0.00556 0.00005 0.00560 2.09841 A84 3.12182 0.00192 0.01914 0.00093 0.02007 3.14189 A85 3.17523 -0.00224 -0.03359 -0.01221 -0.04580 3.12943 D1 -0.00589 0.00067 0.01476 0.01586 0.03073 0.02485 D2 3.10961 0.00017 0.00503 0.02508 0.03030 3.13991 D3 0.01018 -0.00062 -0.01506 -0.01031 -0.02539 -0.01521 D4 3.14024 0.00002 -0.00234 0.03852 0.03676 -3.10618 D5 -2.65326 -0.00161 -0.11891 -0.02717 -0.14621 -2.79947 D6 -0.58221 -0.00001 -0.10989 -0.03397 -0.14381 -0.72602 D7 1.54579 -0.00064 -0.11057 -0.02803 -0.13853 1.40727 D8 -3.11386 0.00010 -0.02794 -0.00579 -0.03379 3.13554 D9 -0.01146 0.00025 0.00854 -0.00365 0.00479 -0.00667 D10 -0.97795 0.00030 -0.03048 -0.00382 -0.03428 -1.01223 D11 1.14998 -0.00105 -0.06604 -0.02337 -0.08942 1.06056 D12 -3.10028 -0.00004 -0.05100 -0.01637 -0.06735 3.11556 D13 2.21174 0.00017 -0.07523 -0.00639 -0.08162 2.13012 D14 -1.94352 -0.00117 -0.11078 -0.02594 -0.13676 -2.08027 D15 0.08941 -0.00016 -0.09575 -0.01894 -0.11468 -0.02527 D16 0.00109 0.00028 -0.00199 0.02014 0.01809 0.01919 D17 3.14117 0.00003 0.00482 0.00490 0.00950 -3.13252 D18 3.09913 0.00038 0.03851 0.02240 0.06095 -3.12310 D19 -0.04398 0.00012 0.04532 0.00716 0.05236 0.00838 D20 -0.00008 -0.00054 -0.01019 -0.01684 -0.02711 -0.02720 D21 -3.11312 -0.00006 -0.00040 -0.02716 -0.02750 -3.14062 D22 0.00820 0.00008 -0.00167 0.00888 0.00720 0.01540 D23 -3.14113 0.00002 0.00542 -0.00349 0.00189 -3.13924 D24 0.01868 -0.00081 -0.01279 -0.01382 -0.02654 -0.00785 D25 -3.13926 0.00020 0.00004 0.00813 0.00806 -3.13120 D26 0.00956 -0.00069 -0.00537 -0.02645 -0.03188 -0.02232 D27 -3.13040 -0.00042 -0.01253 -0.01007 -0.02293 3.12985 D28 -0.01814 0.00097 0.01170 0.02551 0.03715 0.01901 D29 3.14012 -0.00005 -0.00138 0.00322 0.00175 -3.14131 D30 -0.96209 0.00034 0.04681 0.00836 0.05514 -0.90695 D31 1.22047 0.00060 0.05082 -0.00020 0.05059 1.27106 D32 -2.99998 -0.00029 0.02958 0.00223 0.03180 -2.96818 D33 -3.06329 0.00145 0.08060 0.01972 0.10032 -2.96297 D34 -0.88073 0.00172 0.08461 0.01116 0.09577 -0.78496 D35 1.18200 0.00083 0.06337 0.01359 0.07698 1.25899 D36 1.14394 -0.00109 0.02807 0.00834 0.03643 1.18037 D37 -2.95668 -0.00082 0.03208 -0.00022 0.03188 -2.92481 D38 -0.89395 -0.00171 0.01085 0.00221 0.01309 -0.88086 D39 1.07514 -0.00057 0.06846 0.03799 0.10652 1.18166 D40 -1.02895 -0.00055 0.08577 0.05223 0.13778 -0.89117 D41 -3.11821 -0.00049 0.07991 0.04905 0.12896 -2.98925 D42 -3.14079 -0.00031 0.04923 0.02952 0.07878 -3.06201 D43 1.03831 -0.00028 0.06653 0.04376 0.11004 1.14834 D44 -1.05096 -0.00023 0.06067 0.04057 0.10121 -0.94974 D45 -1.06912 0.00130 0.09044 0.03669 0.12737 -0.94174 D46 3.10998 0.00133 0.10774 0.05094 0.15863 -3.01457 D47 1.02072 0.00139 0.10188 0.04775 0.14981 1.17053 D48 -3.13002 0.00073 0.02853 0.01353 0.04207 -3.08795 D49 0.02634 0.00047 0.02431 0.01715 0.04143 0.06777 D50 1.07968 0.00151 0.04874 0.01566 0.06447 1.14415 D51 -2.04715 0.00124 0.04452 0.01928 0.06384 -1.98331 D52 -0.98490 -0.00173 -0.00798 0.00983 0.00182 -0.98307 D53 2.17146 -0.00199 -0.01220 0.01345 0.00119 2.17265 D54 1.06788 -0.00024 0.06134 0.05286 0.11417 1.18205 D55 -1.05106 0.00029 0.07119 0.04962 0.12080 -0.93026 D56 -3.12974 -0.00002 0.06741 0.05374 0.12114 -3.00860 D57 -1.14931 -0.00068 0.05913 0.05989 0.11900 -1.03031 D58 3.01494 -0.00015 0.06898 0.05665 0.12563 3.14057 D59 0.93626 -0.00046 0.06520 0.06078 0.12598 1.06223 D60 3.08287 0.00056 0.08034 0.05124 0.13159 -3.06873 D61 0.96394 0.00109 0.09019 0.04799 0.13822 1.10215 D62 -1.11475 0.00078 0.08641 0.05212 0.13856 -0.97618 D63 1.98316 0.00048 -0.06067 -0.02430 -0.08494 1.89823 D64 -1.18862 -0.00009 -0.07132 -0.01348 -0.08484 -1.27346 D65 -2.10168 -0.00003 -0.05809 -0.02827 -0.08632 -2.18799 D66 1.00972 -0.00059 -0.06874 -0.01744 -0.08622 0.92350 D67 -0.05433 -0.00001 -0.05942 -0.01938 -0.07876 -0.13309 D68 3.05707 -0.00058 -0.07008 -0.00856 -0.07867 2.97840 D69 0.00010 0.00009 0.00738 0.00323 0.01062 0.01071 D70 3.13747 0.00011 0.01084 0.00585 0.01668 -3.12904 D71 3.12766 0.00032 0.01134 -0.00024 0.01113 3.13878 D72 -0.01815 0.00034 0.01481 0.00238 0.01719 -0.00096 D73 -3.13658 -0.00017 -0.01174 -0.00318 -0.01498 3.13163 D74 0.02074 -0.00036 -0.01828 -0.00503 -0.02333 -0.00259 D75 0.01835 -0.00037 -0.01527 0.00005 -0.01522 0.00314 D76 -3.10752 -0.00056 -0.02182 -0.00180 -0.02357 -3.13108 D77 -3.13619 -0.00016 -0.00456 -0.00006 -0.00462 -3.14081 D78 0.00406 -0.00011 -0.00263 0.00162 -0.00099 0.00307 D79 0.00948 -0.00018 -0.00790 -0.00259 -0.01049 -0.00101 D80 -3.13346 -0.00013 -0.00597 -0.00091 -0.00685 -3.14032 D81 -0.01042 0.00026 0.00927 -0.00208 0.00718 -0.00324 D82 3.14107 0.00006 0.00166 0.00023 0.00189 -3.14023 D83 3.11573 0.00039 0.01543 -0.00030 0.01515 3.13088 D84 -0.01596 0.00019 0.00783 0.00202 0.00986 -0.00610 D85 -0.01263 0.00047 0.01299 0.00356 0.01644 0.00380 D86 -3.14103 -0.00030 -0.00152 -0.05221 -0.05342 3.08873 D87 3.13737 0.00052 0.00527 0.01703 0.02214 -3.12368 D88 0.00897 -0.00025 -0.00924 -0.03874 -0.04773 -0.03875 D89 3.04939 0.00009 0.14008 -0.45838 -0.31839 2.73101 D90 -0.09643 0.00014 0.14506 -0.46264 -0.31762 -0.41405 D91 -0.10104 0.00004 0.14820 -0.47253 -0.32429 -0.42533 D92 3.03632 0.00009 0.15318 -0.47679 -0.32352 2.71280 D93 -3.14140 0.00002 -0.00006 -0.00165 -0.00169 3.14009 D94 0.00010 -0.00001 0.00051 0.00034 0.00086 0.00096 D95 0.00156 -0.00004 -0.00201 -0.00337 -0.00535 -0.00379 D96 -3.14013 -0.00007 -0.00144 -0.00139 -0.00280 3.14026 D97 -3.14117 -0.00008 -0.00075 0.00386 0.00314 -3.13803 D98 0.00052 -0.00005 -0.00132 0.00187 0.00057 0.00108 D99 -0.00939 0.00013 0.00680 0.00161 0.00842 -0.00097 D100 3.13230 0.00016 0.00623 -0.00038 0.00584 3.13814 D101 3.13189 0.00004 0.01171 -0.02823 -0.01654 3.11535 D102 -0.01790 0.00011 0.02349 -0.06024 -0.03664 -0.05455 D103 -0.00554 -0.00000 0.00682 -0.02404 -0.01728 -0.02283 D104 3.12785 0.00007 0.01860 -0.05604 -0.03738 3.09047 D105 -3.13181 -0.00005 -0.01136 0.02449 0.01315 -3.11866 D106 0.01770 -0.00025 -0.01882 0.01396 -0.00474 0.01296 D107 0.00573 -0.00001 -0.00659 0.02041 0.01385 0.01958 D108 -3.12794 -0.00022 -0.01405 0.00989 -0.00404 -3.13198 D109 0.00038 -0.00000 -0.00115 0.01173 0.01049 0.01086 D110 -3.14043 -0.00005 -0.00033 -0.00361 -0.00411 3.13865 D111 -3.13328 -0.00005 -0.01260 0.04264 0.03016 -3.10313 D112 0.00909 -0.00010 -0.01177 0.02729 0.01556 0.02466 D113 -0.00070 0.00001 0.00065 -0.00443 -0.00372 -0.00442 D114 3.13776 0.00002 0.00460 -0.00826 -0.00365 3.13411 D115 3.13298 0.00021 0.00809 0.00606 0.01428 -3.13593 D116 -0.01175 0.00021 0.01204 0.00222 0.01435 0.00260 D117 0.00483 -0.00002 -0.00499 0.00497 -0.00004 0.00479 D118 -3.13890 0.00003 -0.00311 -0.00116 -0.00423 3.14006 D119 -3.13756 0.00003 -0.00581 0.02043 0.01453 -3.12303 D120 0.00190 0.00008 -0.00393 0.01430 0.01034 0.01224 D121 -0.00466 0.00001 0.00523 -0.00858 -0.00333 -0.00798 D122 3.13907 -0.00004 0.00335 -0.00245 0.00088 3.13994 D123 3.14005 0.00000 0.00130 -0.00476 -0.00339 3.13666 D124 0.00059 -0.00005 -0.00058 0.00137 0.00082 0.00141 Item Value Threshold Converged? Maximum Force 0.018588 0.000450 NO RMS Force 0.002193 0.000300 NO Maximum Displacement 1.464039 0.001800 NO RMS Displacement 0.232818 0.001200 NO Predicted change in Energy=-2.401069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751093 -1.799976 2.485716 2 9 0 -3.595439 -1.170489 1.719382 3 9 0 -7.056114 -1.099747 -1.444712 4 8 0 -0.915872 0.367794 -1.275235 5 7 0 -2.143468 2.036433 0.835356 6 7 0 1.559390 -1.031311 0.169082 7 7 0 -1.871165 2.817329 -0.244698 8 7 0 -3.507550 3.747198 1.000815 9 7 0 8.747914 0.832024 -1.615379 10 6 0 -1.584716 -0.184284 -0.155767 11 6 0 -0.888809 -1.560595 0.164923 12 6 0 -1.423514 0.787846 1.045352 13 6 0 -3.073768 -0.426763 -0.485105 14 6 0 -0.801586 -2.461016 -1.079487 15 6 0 0.482378 -1.409693 0.785163 16 6 0 -3.999611 -0.905680 0.442380 17 6 0 -3.567916 -0.184025 -1.772194 18 6 0 2.662486 -0.990235 1.003534 19 6 0 -5.332284 -1.140382 0.155747 20 6 0 -4.899735 -0.400520 -2.113385 21 6 0 -3.112527 2.618502 1.570607 22 6 0 2.408363 -1.371258 2.297399 23 6 0 -5.759197 -0.877362 -1.137640 24 6 0 3.968097 -0.575290 0.455184 25 6 0 -2.710029 3.831011 -0.096014 26 6 0 4.981623 -0.048721 1.275962 27 6 0 4.221841 -0.707498 -0.921110 28 6 0 6.214075 0.307844 0.750339 29 6 0 5.449088 -0.350849 -1.459288 30 6 0 6.457142 0.155656 -0.625158 31 6 0 7.723434 0.523156 -1.170339 32 1 0 -1.522766 -2.049759 0.904300 33 1 0 -0.364183 1.023042 1.148477 34 1 0 -1.783966 0.351315 1.973539 35 1 0 -0.116343 -2.040280 -1.814194 36 1 0 -1.783619 -2.580855 -1.538468 37 1 0 -0.439852 -3.448428 -0.786003 38 1 0 -1.104477 1.321981 -1.297194 39 1 0 -2.879063 0.178484 -2.522547 40 1 0 -6.012985 -1.511657 0.910490 41 1 0 -5.267089 -0.209271 -3.113822 42 1 0 -3.494067 2.190134 2.483731 43 1 0 3.088922 -1.470928 3.126454 44 1 0 -2.752073 4.638746 -0.810216 45 1 0 4.809941 0.112933 2.331191 46 1 0 3.444486 -1.103017 -1.559699 47 1 0 6.983604 0.714342 1.393476 48 1 0 5.631508 -0.465064 -2.520169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458236 0.000000 3 F 8.768756 4.689645 0.000000 4 O 4.650027 4.302804 6.315455 0.000000 5 N 5.081359 3.629610 6.258468 2.957354 0.000000 6 N 2.571183 5.384707 8.765611 3.189117 4.854497 7 N 5.970838 4.767958 6.608117 2.823971 1.360318 8 N 7.149274 4.970685 6.485814 4.828827 2.194269 9 N 9.364590 12.941757 15.922568 9.680907 11.228487 10 C 3.878646 2.920923 5.695230 1.416105 2.495218 11 C 2.851782 3.145532 6.390537 2.406963 3.868108 12 C 3.674287 3.001108 6.441243 2.412316 1.456503 13 C 5.033990 2.384330 4.151245 2.431490 2.945574 14 C 3.944421 4.159897 6.411362 2.837877 5.068956 15 C 1.765335 4.190295 7.867482 3.059380 4.332825 16 C 5.248255 1.365362 3.597358 3.752517 3.500818 17 C 6.276539 3.628357 3.621232 2.754053 3.709286 18 C 2.550680 6.301314 10.022828 4.454399 5.682094 19 C 6.547617 2.337197 2.352597 4.881291 4.552205 20 C 7.419034 4.121182 2.363475 4.142942 4.714957 21 C 5.940365 3.822537 6.202371 4.241438 1.348508 22 C 1.722151 6.034903 10.181034 5.180594 5.871039 23 C 7.507583 3.595879 1.351200 5.002714 5.045435 24 C 3.996502 7.691523 11.199013 5.266584 6.657090 25 C 7.095965 5.393943 6.709681 4.074731 2.099751 26 C 4.735797 8.661465 12.386034 6.439140 7.436997 27 C 4.984582 8.264165 11.296915 5.260965 7.150629 28 C 6.107258 9.967501 13.523959 7.412333 8.534856 29 C 6.303505 9.621810 12.527615 6.408045 8.283201 30 C 6.786827 10.407205 13.596168 7.404656 8.924176 31 C 8.208362 11.804058 14.870915 8.641339 10.181776 32 H 2.780954 2.394461 6.085911 3.311081 4.133641 33 H 3.316848 3.946964 7.484170 2.570621 2.071439 34 H 3.364061 2.379478 6.448687 3.362795 2.065024 35 H 4.393111 5.034561 7.012955 2.593944 5.267726 36 H 4.819605 3.985650 5.477378 3.084932 5.204217 37 H 3.852258 4.628573 7.051604 3.876789 5.967815 38 H 5.244060 4.638645 6.427170 0.972896 2.477441 39 H 6.494232 4.508535 4.499262 2.333613 3.907504 40 H 6.951059 2.572009 2.608595 5.855791 5.250500 41 H 8.372794 5.203673 2.603744 4.758834 5.513275 42 H 5.826008 3.447940 6.240526 4.908955 2.136558 43 H 2.446275 6.837455 11.133512 6.228494 6.702881 44 H 8.036945 6.391975 7.201226 4.672141 3.138525 45 H 4.489693 8.524781 12.511247 6.771720 7.367990 46 H 4.909735 7.766432 10.501230 4.610523 6.842344 47 H 6.808743 10.750580 14.438141 8.345288 9.239203 48 H 7.117536 10.178800 12.748928 6.716524 8.829909 6 7 8 9 10 6 N 0.000000 7 N 5.172229 0.000000 8 N 7.014259 2.256926 0.000000 9 N 7.637486 10.889676 12.866201 0.000000 10 C 3.272367 3.016561 4.526757 10.484589 0.000000 11 C 2.504763 4.505445 5.977390 10.087642 1.575233 12 C 3.602069 2.446104 3.619801 10.513772 1.553612 13 C 4.718008 3.468167 4.451750 11.942120 1.544194 14 C 3.029388 5.449936 7.084619 10.115545 2.578771 15 C 1.297183 4.946463 6.523769 8.894211 2.580670 16 C 5.567133 4.343173 4.712032 13.028945 2.590349 17 C 5.547586 3.770986 4.811210 12.358666 2.558499 18 C 1.383769 6.050588 7.778986 6.871082 4.475742 19 C 6.892550 5.272872 5.285095 14.327570 3.880132 20 C 6.879524 4.797789 5.370287 13.712239 3.855953 21 C 6.091980 2.208131 1.324636 12.410161 3.629075 22 C 2.316474 6.505450 7.929550 7.768796 4.834420 23 C 7.435922 5.437359 5.570409 14.615284 4.344044 24 C 2.468132 6.789453 8.652567 5.395778 5.599989 25 C 6.476141 1.324142 1.358712 11.940974 4.170431 26 C 3.728584 7.582041 9.303267 4.829132 6.721981 27 C 2.895172 7.071539 9.125876 4.830888 5.880103 28 C 4.878246 8.524008 10.315129 3.505956 7.866662 29 C 4.271343 8.068376 10.152215 3.507963 7.155510 30 C 5.101733 8.751569 10.716252 2.585662 8.062715 31 C 6.496603 9.908399 11.884585 1.158888 9.389967 32 H 3.328284 5.012995 6.128083 10.960855 2.146527 33 H 2.979886 2.726059 4.162162 9.523955 2.156013 34 H 4.042989 3.318042 3.930516 11.136962 2.204657 35 H 2.785585 5.398063 7.274577 9.320124 2.889848 36 H 4.061098 5.551746 7.033075 11.070991 2.773981 37 H 3.278965 6.449913 8.023748 10.169817 3.516041 38 H 3.845015 1.982832 4.115493 9.869697 1.949954 39 H 5.329948 3.628768 5.054186 11.680611 2.721872 40 H 7.623732 6.101577 5.825883 15.157737 4.744300 41 H 7.619319 5.378148 5.973262 14.133292 4.723408 42 H 6.424386 3.235971 2.150273 12.981266 4.031182 43 H 3.358389 7.372671 8.675288 7.733871 5.854171 44 H 7.190083 2.100802 2.155327 12.140392 5.005262 45 H 4.068180 7.654159 9.173792 5.621400 6.867674 46 H 2.558791 6.734574 8.855034 5.645692 5.301695 47 H 5.828254 9.247330 10.927796 3.489964 8.753502 48 H 4.912723 8.499528 10.661279 3.494721 7.598890 11 12 13 14 15 11 C 0.000000 12 C 2.564418 0.000000 13 C 2.546008 2.557521 0.000000 14 C 1.538480 3.931519 3.107135 0.000000 15 C 1.512489 2.920497 3.902039 2.496150 0.000000 16 C 3.191080 3.141318 1.395268 3.868141 4.523247 17 C 3.581198 3.671725 1.399894 3.649262 4.944413 18 C 3.693274 4.456312 5.952996 4.301392 2.230808 19 C 4.463310 4.448364 2.453739 4.878227 5.854825 20 C 4.756468 4.844992 2.446659 4.702064 6.195736 21 C 4.938191 2.545577 3.674383 6.177779 5.455880 22 C 3.931240 4.573033 6.219981 4.784841 2.449031 23 C 5.087648 5.131912 2.800066 5.204733 6.552694 24 C 4.964334 5.592486 7.105918 5.353602 3.599354 25 C 5.696872 3.495525 4.290960 6.648231 6.199429 26 C 6.162965 6.463652 8.254307 6.694237 4.726133 27 C 5.293957 6.162229 7.314016 5.323038 4.169896 28 C 7.367817 7.658342 9.398404 7.761079 5.983602 29 C 6.653607 7.402872 8.578688 6.608176 5.552200 30 C 7.585034 8.080533 9.549716 7.729329 6.335387 31 C 8.960784 9.415200 10.860546 9.032690 7.745501 32 H 1.089891 2.842841 2.640108 2.150499 2.108194 33 H 2.813857 1.090016 3.480284 4.158582 2.601320 34 H 2.779892 1.087206 2.883388 4.265589 3.106398 35 H 2.178005 4.228948 3.621641 1.089207 2.740942 36 H 2.177878 4.260744 2.722897 1.090602 3.450452 37 H 2.160957 4.718842 4.019766 1.091772 2.734138 38 H 3.239374 2.423760 2.756030 3.801343 3.783698 39 H 3.769351 3.901263 2.134340 3.655858 4.976198 40 H 5.178364 5.135090 3.429821 5.658619 6.497372 41 H 5.634322 5.750308 3.430468 5.399036 7.049785 42 H 5.121739 2.884880 3.979797 6.448191 5.626367 43 H 4.959944 5.458490 7.218891 5.814316 3.504207 44 H 6.546333 4.476342 5.086115 7.367735 7.042054 45 H 6.322117 6.400379 8.389020 7.053168 4.841115 46 H 4.686271 5.836016 6.640761 4.483736 3.790318 47 H 8.286107 8.414644 10.294752 8.763997 6.866405 48 H 7.136135 8.003503 8.940066 6.887966 6.191210 16 17 18 19 20 16 C 0.000000 17 C 2.368857 0.000000 18 C 6.686224 6.868227 0.000000 19 C 1.383206 2.782907 8.040997 0.000000 20 C 2.756327 1.391769 8.200617 2.425583 0.000000 21 C 3.805216 4.385870 6.833398 4.588938 5.087278 22 C 6.687301 7.327143 1.372532 8.034774 8.591021 23 C 2.365038 2.384343 8.690346 1.387186 1.384967 24 C 7.974565 7.868023 1.475631 9.322342 9.233987 25 C 4.938535 4.434644 7.301872 5.626220 5.174017 26 C 9.060453 9.077674 2.517749 10.431839 10.452399 27 C 8.336106 7.853578 2.493147 9.624360 9.204287 28 C 10.290134 10.113973 3.789842 11.652008 11.498672 29 C 9.654124 9.023974 3.773520 10.930219 10.369592 30 C 10.564552 10.096181 4.285454 11.886130 11.467467 31 C 11.919405 11.329471 5.712203 13.227910 12.692001 32 H 2.767137 3.850613 4.318423 3.987445 4.819785 33 H 4.175509 4.500138 3.637996 5.508896 5.765197 34 H 2.972132 4.183251 4.744640 4.256769 5.193863 35 H 4.632410 3.919286 4.094396 5.647701 5.065487 36 H 3.411831 2.997188 5.362806 4.187881 3.846370 37 H 4.543829 4.627492 4.343922 5.490889 5.562575 38 H 4.046034 2.926125 4.982942 5.103785 4.247017 39 H 3.349900 1.081185 6.671426 3.864060 2.141442 40 H 2.154068 3.864940 8.691625 1.082052 3.408485 41 H 3.839017 2.165131 8.968873 3.400191 1.082774 42 H 3.742559 4.873909 7.085822 4.459920 5.460848 43 H 7.600728 8.364590 2.218040 8.935942 9.613548 44 H 5.819450 4.984990 8.018264 6.402257 5.630711 45 H 9.067160 9.333512 2.755216 10.448353 10.690916 46 H 7.711151 7.075555 2.682239 8.942921 8.392025 47 H 11.142714 11.052742 4.661513 12.516112 12.440046 48 H 10.086094 9.234059 4.637605 11.305808 10.539293 21 22 23 24 25 21 C 0.000000 22 C 6.850302 0.000000 23 C 5.153691 8.874258 0.000000 24 C 7.847274 2.541671 9.861469 0.000000 25 C 2.099954 7.680493 5.705365 8.019768 0.000000 26 C 8.527377 3.068241 11.039806 1.406480 8.723311 27 C 8.429940 3.753409 9.984832 1.405720 8.326445 28 C 9.643521 4.438042 12.179016 2.431350 9.631648 29 C 9.555029 4.939629 11.225254 2.430825 9.269179 30 C 10.122528 5.221629 12.270644 2.810118 9.890665 31 C 11.371953 6.622989 13.555215 4.236916 10.997874 32 H 4.976341 4.225502 4.846790 5.703100 6.082243 33 H 3.205789 3.839233 6.159873 4.669472 3.864769 34 H 2.658489 4.543982 5.195338 6.020817 4.153183 35 H 6.491398 4.871030 5.801026 4.896827 6.644653 36 H 6.202068 5.809450 4.343705 6.409303 6.637087 37 H 7.035940 4.683410 5.918569 5.406059 7.656371 38 H 3.733298 5.702165 5.150629 5.692229 3.211831 39 H 4.770965 7.320551 3.365702 7.504576 4.388347 40 H 5.089855 8.535944 2.159068 10.035242 6.361342 41 H 5.880673 9.462774 2.143318 9.907594 5.654166 42 H 1.078363 6.896152 5.258771 8.212579 3.156308 43 H 7.589603 1.077231 9.839920 2.951406 8.492508 44 H 3.143188 8.509261 6.291061 8.599307 1.079021 45 H 8.343972 2.823392 11.167818 2.168353 8.733006 46 H 8.163513 4.002838 9.216118 2.147654 8.022784 47 H 10.275655 5.108780 13.088891 3.411280 10.290711 48 H 10.134149 5.866755 11.481704 3.410544 9.690925 26 27 28 29 30 26 C 0.000000 27 C 2.416273 0.000000 28 C 1.386491 2.791712 0.000000 29 C 2.791307 1.386712 2.429307 0.000000 30 C 2.415198 2.414372 1.405075 1.403030 0.000000 31 C 3.718731 3.719915 2.452250 2.453573 1.426805 32 H 6.815377 6.175298 8.089543 7.555104 8.419147 33 H 5.453675 5.320675 6.628989 6.517833 7.101311 34 H 6.813211 6.750541 8.091154 8.037065 8.643343 35 H 6.285270 4.625338 7.222514 5.827020 7.031831 36 H 7.752497 6.321088 8.806039 7.569098 8.731138 37 H 6.723250 5.409467 7.793887 6.687894 7.783561 38 H 6.748375 5.712259 7.666947 6.765638 7.680497 39 H 8.733309 7.332968 9.665076 8.412421 9.527085 40 H 11.097529 10.428476 12.362735 11.761907 12.674471 41 H 11.150429 9.751719 12.125027 10.844076 11.991006 42 H 8.849208 8.917648 10.039705 10.098714 10.622186 43 H 3.004881 4.271897 4.310050 5.277688 5.297666 44 H 9.280869 8.788066 10.078881 9.621663 10.244120 45 H 1.081256 3.405353 2.123364 3.871864 3.384537 46 H 3.393420 1.080978 3.872652 2.143425 3.396134 47 H 2.145695 3.873793 1.082146 3.409932 2.159670 48 H 3.873797 2.145443 3.410718 1.082493 2.158248 31 32 33 34 35 31 C 0.000000 32 H 9.819177 0.000000 33 H 8.428306 3.293030 0.000000 34 H 10.015196 2.641336 1.774184 0.000000 35 H 8.273321 3.060773 4.268816 4.779919 0.000000 36 H 10.007719 2.513408 4.714079 4.575130 1.774276 37 H 9.086276 2.446652 4.872575 4.884646 1.773335 38 H 8.864887 4.048478 2.572685 3.478735 3.542386 39 H 10.693933 4.306727 4.529274 4.630756 3.613489 40 H 14.041350 4.522351 6.195991 4.741871 6.517188 41 H 13.155503 5.792465 6.612434 6.190932 5.618880 42 H 11.914838 4.935313 3.597385 2.562419 6.912133 43 H 6.627028 5.151765 4.696404 5.328679 5.916747 44 H 11.260729 7.013334 4.755188 5.202748 7.250133 45 H 4.573558 6.842254 5.385042 6.607901 6.788875 46 H 4.594065 5.625052 5.134229 6.475768 3.690898 47 H 2.675266 8.957561 7.358349 8.794235 8.263555 48 H 2.678577 8.088380 7.184827 8.709142 6.001457 36 37 38 39 40 36 H 0.000000 37 H 1.767653 0.000000 38 H 3.968825 4.843537 0.000000 39 H 3.127677 4.703173 2.440949 0.000000 40 H 5.002811 6.139136 6.082501 4.946088 0.000000 41 H 4.498968 6.262036 4.792933 2.490507 4.295073 42 H 6.470397 7.198109 4.556229 5.430266 4.745871 43 H 6.836306 5.627617 6.704745 8.381445 9.367864 44 H 7.320579 8.411262 3.735324 4.779345 7.170901 45 H 8.105910 7.068275 7.043247 9.093067 11.036005 46 H 5.433004 4.603003 5.161646 6.523542 9.783280 47 H 9.814215 8.785584 8.545525 10.625187 13.194684 48 H 7.773314 6.983495 7.075500 8.534868 12.184375 41 42 43 44 45 41 H 0.000000 42 H 6.342976 0.000000 43 H 10.505034 7.559908 0.000000 44 H 5.927493 4.170892 9.324307 0.000000 45 H 11.458557 8.561225 2.470418 9.356040 0.000000 46 H 8.894134 8.679728 4.714002 8.480974 4.299073 47 H 13.086187 10.637115 4.790320 10.725699 2.442502 48 H 10.917750 10.740819 6.273823 9.962793 4.954266 46 47 48 46 H 0.000000 47 H 4.954735 0.000000 48 H 2.472357 4.305321 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): 0.2719150 0.0611870 0.0588868 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 3073.8398845366 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.08D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 7.08D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.002243 -0.010061 0.005926 Rot= 0.999951 -0.009731 -0.000731 0.001692 Ang= -1.13 deg. B after Tr= -0.007717 -0.009170 0.017955 Rot= 0.999984 -0.005452 -0.000590 0.001566 Ang= -0.65 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2849 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2417 738. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1795.82182611 A.U. after 16 cycles NFock= 16 Conv=0.14D-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 -0.000749989 0.001126023 -0.001414287 2 9 0.000455490 0.000110129 -0.000140032 3 9 -0.002815084 -0.000342204 -0.000706892 4 8 0.000187995 -0.000363711 -0.001404281 5 7 -0.001116699 0.002520245 0.002901312 6 7 0.001072137 0.000173052 0.000226537 7 7 -0.000435068 0.000807091 0.001154258 8 7 0.003200538 0.002425012 0.001075008 9 7 -0.003968639 -0.001693580 0.001939384 10 6 0.000750049 -0.002100583 0.001002807 11 6 0.000352352 0.001589098 -0.000589592 12 6 0.000623124 -0.000613752 -0.000809719 13 6 0.000401160 0.000097936 -0.000584518 14 6 -0.000574907 -0.000100232 0.000747762 15 6 -0.000510039 -0.000603172 0.000754852 16 6 0.001340572 -0.000051323 0.000388836 17 6 0.000856893 0.000234006 0.000730697 18 6 -0.000675601 0.001095683 0.000392847 19 6 -0.002888124 0.000021071 -0.001694069 20 6 -0.001944196 -0.000579311 -0.000162500 21 6 -0.000207367 -0.003062837 -0.002785371 22 6 0.000796950 -0.000793726 -0.000368612 23 6 0.004722932 0.000408692 0.001928526 24 6 0.001216899 0.000166255 0.000097029 25 6 -0.001973140 -0.001141798 -0.002422143 26 6 -0.000423819 -0.000289170 -0.000781371 27 6 -0.000616099 -0.000169757 0.001932039 28 6 -0.000644670 -0.000423765 -0.002159430 29 6 -0.000235008 0.000008962 0.000225477 30 6 -0.000387513 -0.000323376 0.001528406 31 6 0.004799636 0.002344789 -0.002663072 32 1 -0.000268521 -0.000972614 0.000693866 33 1 0.000174737 -0.000209422 0.000893068 34 1 -0.000746280 0.000027948 0.000016708 35 1 -0.000301286 -0.000023918 0.000061891 36 1 -0.000367979 -0.000237301 -0.000351702 37 1 0.000377473 -0.000230361 -0.000516920 38 1 0.000034487 0.001319855 -0.000511155 39 1 -0.000146277 -0.000045027 -0.000195882 40 1 0.000496907 0.000002760 0.000231438 41 1 0.000445520 0.000081946 0.000157399 42 1 -0.000243904 -0.000305136 0.000216517 43 1 0.001511065 0.000696619 0.000177115 44 1 -0.000228879 0.000489807 0.000264236 45 1 -0.001525944 -0.001157605 0.001383332 46 1 -0.000258587 -0.000052155 -0.000828819 47 1 0.000257776 0.000136258 0.000181861 48 1 0.000178923 0.000002602 -0.000212842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004799636 RMS 0.001262499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004704376 RMS 0.000761105 Search for a local minimum. Step number 26 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 16 17 18 19 20 22 21 23 26 24 DE= 7.59D-04 DEPred=-2.40D-05 R=-3.16D+01 Trust test=-3.16D+01 RLast= 9.77D-01 DXMaxT set to 1.80D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 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 -0.95950. Iteration 1 RMS(Cart)= 0.12624754 RMS(Int)= 0.03345896 Iteration 2 RMS(Cart)= 0.11468760 RMS(Int)= 0.00985423 Iteration 3 RMS(Cart)= 0.03618298 RMS(Int)= 0.00058364 Iteration 4 RMS(Cart)= 0.00107388 RMS(Int)= 0.00000236 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33600 -0.00070 -0.00450 0.00000 -0.00449 3.33151 R2 3.25439 0.00040 -0.00023 0.00000 -0.00023 3.25416 R3 2.58016 -0.00002 -0.00026 0.00000 -0.00026 2.57990 R4 2.55340 0.00292 0.00928 0.00000 0.00928 2.56268 R5 2.67605 0.00199 0.00425 0.00000 0.00425 2.68030 R6 1.83851 0.00130 0.00296 0.00000 0.00296 1.84147 R7 2.57063 0.00060 0.00143 0.00000 0.00143 2.57205 R8 2.75239 0.00192 0.00551 0.00000 0.00551 2.75790 R9 2.54831 -0.00224 -0.00516 0.00000 -0.00516 2.54315 R10 2.45132 0.00033 -0.00037 0.00000 -0.00036 2.45096 R11 2.61495 -0.00049 -0.00146 0.00000 -0.00146 2.61349 R12 2.50227 -0.00021 -0.00023 0.00000 -0.00023 2.50204 R13 2.50320 0.00108 0.00205 0.00000 0.00205 2.50525 R14 2.56759 -0.00078 -0.00154 0.00000 -0.00154 2.56606 R15 2.18998 -0.00470 -0.00371 0.00000 -0.00371 2.18627 R16 2.97676 -0.00056 -0.00478 0.00000 -0.00478 2.97198 R17 2.93590 0.00087 0.00042 0.00000 0.00042 2.93632 R18 2.91810 -0.00087 -0.00049 0.00000 -0.00049 2.91761 R19 2.90731 0.00034 0.00121 0.00000 0.00121 2.90852 R20 2.85819 0.00005 -0.00038 0.00000 -0.00038 2.85781 R21 2.05960 0.00106 0.00263 0.00000 0.00263 2.06222 R22 2.05983 0.00021 0.00044 0.00000 0.00044 2.06027 R23 2.05452 0.00025 0.00081 0.00000 0.00081 2.05534 R24 2.63668 -0.00043 0.00065 0.00000 0.00065 2.63733 R25 2.64542 -0.00051 -0.00148 0.00000 -0.00148 2.64394 R26 2.05830 -0.00024 -0.00019 0.00000 -0.00019 2.05811 R27 2.06094 0.00051 0.00145 0.00000 0.00145 2.06239 R28 2.06315 0.00019 0.00032 0.00000 0.00032 2.06347 R29 2.61388 0.00120 0.00330 0.00000 0.00330 2.61718 R30 2.63006 0.00082 0.00227 0.00000 0.00227 2.63233 R31 2.04314 0.00003 0.00015 0.00000 0.00015 2.04329 R32 2.59371 -0.00139 0.00056 0.00000 0.00056 2.59427 R33 2.78854 -0.00207 -0.00257 0.00000 -0.00257 2.78597 R34 2.62140 -0.00150 -0.00433 0.00000 -0.00433 2.61707 R35 2.04478 -0.00015 -0.00059 0.00000 -0.00059 2.04420 R36 2.61721 -0.00046 -0.00219 0.00000 -0.00219 2.61502 R37 2.04615 -0.00028 -0.00097 0.00000 -0.00097 2.04518 R38 2.03781 0.00039 0.00105 0.00000 0.00105 2.03886 R39 2.03567 0.00103 0.00153 0.00000 0.00153 2.03720 R40 2.65786 -0.00237 -0.00169 0.00000 -0.00169 2.65617 R41 2.65643 -0.00119 -0.00205 0.00000 -0.00205 2.65437 R42 2.03905 0.00020 0.00044 0.00000 0.00044 2.03949 R43 2.62009 0.00032 -0.00168 0.00000 -0.00168 2.61840 R44 2.04328 0.00142 0.00256 0.00000 0.00256 2.04584 R45 2.62051 0.00013 0.00099 0.00000 0.00099 2.62150 R46 2.04275 0.00069 0.00084 0.00000 0.00084 2.04359 R47 2.65521 -0.00079 -0.00126 0.00000 -0.00126 2.65394 R48 2.04496 0.00034 0.00110 0.00000 0.00110 2.04606 R49 2.65134 0.00014 -0.00078 0.00000 -0.00078 2.65056 R50 2.04562 0.00024 0.00073 0.00000 0.00073 2.04635 R51 2.69627 0.00118 0.00264 0.00000 0.00264 2.69891 A1 1.55691 0.00055 0.00167 0.00000 0.00166 1.55857 A2 1.88456 0.00103 0.00476 0.00000 0.00476 1.88932 A3 2.10323 0.00050 0.00193 0.00000 0.00193 2.10516 A4 1.90600 -0.00041 -0.00050 0.00000 -0.00049 1.90551 A5 2.27395 -0.00008 -0.00144 0.00000 -0.00144 2.27251 A6 1.96505 -0.00042 0.00102 0.00000 0.00103 1.96608 A7 1.79619 0.00088 0.00140 0.00000 0.00140 1.79759 A8 1.79749 0.00048 0.00096 0.00000 0.00096 1.79846 A9 1.86806 0.00012 0.00280 0.00000 0.00280 1.87086 A10 1.89465 0.00050 0.00736 0.00000 0.00736 1.90200 A11 1.92630 0.00018 -0.00068 0.00000 -0.00069 1.92562 A12 1.92141 0.00030 0.00071 0.00000 0.00071 1.92212 A13 1.90946 -0.00045 -0.00162 0.00000 -0.00162 1.90785 A14 1.94249 -0.00062 -0.00812 0.00000 -0.00812 1.93438 A15 1.95167 -0.00077 -0.00237 0.00000 -0.00237 1.94931 A16 1.97885 0.00025 0.00318 0.00000 0.00318 1.98202 A17 1.84760 0.00049 0.00575 0.00000 0.00575 1.85335 A18 1.91632 0.00078 0.00566 0.00000 0.00566 1.92198 A19 1.89549 -0.00025 -0.00665 0.00000 -0.00665 1.88884 A20 1.86911 -0.00054 -0.00641 0.00000 -0.00641 1.86271 A21 1.95373 0.00176 0.00715 0.00000 0.00715 1.96088 A22 1.88500 -0.00047 0.00160 0.00000 0.00160 1.88660 A23 1.87906 -0.00077 -0.00689 0.00000 -0.00689 1.87218 A24 1.88493 0.00011 0.01077 0.00000 0.01078 1.89571 A25 1.95454 -0.00078 -0.00938 0.00000 -0.00938 1.94516 A26 1.90506 0.00012 -0.00330 0.00000 -0.00330 1.90176 A27 2.15555 -0.00188 -0.00388 0.00000 -0.00388 2.15166 A28 2.10510 0.00176 0.00373 0.00000 0.00373 2.10883 A29 2.02246 0.00012 0.00019 0.00000 0.00019 2.02264 A30 1.93392 -0.00019 -0.00077 0.00000 -0.00077 1.93315 A31 1.93229 0.00024 0.00032 0.00000 0.00032 1.93261 A32 1.90781 0.00077 0.00600 0.00000 0.00600 1.91382 A33 1.90187 -0.00017 -0.00224 0.00000 -0.00224 1.89963 A34 1.89888 -0.00035 -0.00340 0.00000 -0.00340 1.89548 A35 1.88819 -0.00032 -0.00001 0.00000 -0.00001 1.88819 A36 1.97753 -0.00040 -0.00055 0.00000 -0.00055 1.97699 A37 2.10711 -0.00061 -0.00574 0.00000 -0.00575 2.10136 A38 2.19820 0.00101 0.00602 0.00000 0.00602 2.20421 A39 2.08502 -0.00071 -0.00004 0.00000 -0.00004 2.08499 A40 2.03321 0.00055 -0.00051 0.00000 -0.00051 2.03270 A41 2.16495 0.00016 0.00055 0.00000 0.00055 2.16550 A42 2.13673 -0.00040 -0.00078 0.00000 -0.00078 2.13595 A43 2.06159 0.00044 0.00205 0.00000 0.00205 2.06364 A44 2.08484 -0.00005 -0.00128 0.00000 -0.00128 2.08356 A45 1.99614 0.00129 -0.00014 0.00000 -0.00015 1.99599 A46 2.08240 0.00084 -0.00041 0.00000 -0.00041 2.08199 A47 2.20456 -0.00213 0.00064 0.00000 0.00064 2.20520 A48 2.04603 -0.00050 -0.00296 0.00000 -0.00296 2.04308 A49 2.11739 -0.00029 -0.00400 0.00000 -0.00400 2.11339 A50 2.11976 0.00079 0.00696 0.00000 0.00696 2.12672 A51 2.06539 0.00001 -0.00116 0.00000 -0.00116 2.06423 A52 2.12197 -0.00040 -0.00288 0.00000 -0.00288 2.11909 A53 2.09581 0.00039 0.00405 0.00000 0.00405 2.09986 A54 1.92576 0.00017 0.00046 0.00000 0.00047 1.92623 A55 2.14656 -0.00014 0.00065 0.00000 0.00065 2.14721 A56 2.21081 -0.00002 -0.00108 0.00000 -0.00108 2.20973 A57 1.92876 -0.00101 -0.00167 0.00000 -0.00166 1.92709 A58 2.09529 0.00178 0.00626 0.00000 0.00629 2.10158 A59 2.25780 -0.00074 -0.00331 0.00000 -0.00329 2.25451 A60 2.06699 -0.00021 -0.00132 0.00000 -0.00132 2.06566 A61 2.08540 -0.00041 -0.00284 0.00000 -0.00284 2.08256 A62 2.13080 0.00062 0.00416 0.00000 0.00416 2.13496 A63 2.12469 -0.00226 -0.00231 0.00000 -0.00231 2.12238 A64 2.09104 0.00103 0.00227 0.00000 0.00227 2.09331 A65 2.06745 0.00123 0.00004 0.00000 0.00004 2.06749 A66 1.99904 -0.00107 -0.00207 0.00000 -0.00207 1.99698 A67 2.12167 0.00108 0.00499 0.00000 0.00499 2.12666 A68 2.16232 0.00002 -0.00277 0.00000 -0.00277 2.15955 A69 2.11251 -0.00051 -0.00004 0.00000 -0.00003 2.11247 A70 2.10723 -0.00147 -0.00509 0.00000 -0.00508 2.10215 A71 2.06311 0.00199 0.00544 0.00000 0.00545 2.06856 A72 2.11243 -0.00058 -0.00055 0.00000 -0.00055 2.11188 A73 2.07486 0.00079 0.00327 0.00000 0.00327 2.07813 A74 2.09585 -0.00022 -0.00267 0.00000 -0.00267 2.09318 A75 2.09098 0.00026 0.00198 0.00000 0.00198 2.09296 A76 2.09833 -0.00011 -0.00113 0.00000 -0.00113 2.09720 A77 2.09379 -0.00016 -0.00077 0.00000 -0.00077 2.09302 A78 2.09206 -0.00005 0.00129 0.00000 0.00129 2.09335 A79 2.09711 0.00017 0.00015 0.00000 0.00015 2.09726 A80 2.09401 -0.00012 -0.00143 0.00000 -0.00143 2.09258 A81 2.09072 -0.00035 -0.00251 0.00000 -0.00251 2.08822 A82 2.09404 0.00041 0.00254 0.00000 0.00254 2.09658 A83 2.09841 -0.00006 -0.00002 0.00000 -0.00002 2.09839 A84 3.14189 -0.00012 -0.00083 0.00000 -0.00083 3.14107 A85 3.12943 0.00087 0.01159 0.00000 0.01159 3.14102 D1 0.02485 -0.00055 -0.01527 0.00000 -0.01527 0.00958 D2 3.13991 -0.00057 -0.02423 0.00000 -0.02423 3.11568 D3 -0.01521 0.00051 0.00986 0.00000 0.00986 -0.00535 D4 -3.10618 0.00002 -0.03752 0.00000 -0.03752 3.13949 D5 -2.79947 -0.00038 0.02576 0.00000 0.02576 -2.77371 D6 -0.72602 0.00032 0.03214 0.00000 0.03214 -0.69388 D7 1.40727 -0.00000 0.02642 0.00000 0.02642 1.43369 D8 3.13554 -0.00004 0.00551 0.00000 0.00551 3.14105 D9 -0.00667 0.00011 0.00363 0.00000 0.00363 -0.00304 D10 -1.01223 -0.00034 0.00353 0.00000 0.00353 -1.00870 D11 1.06056 0.00054 0.02220 0.00000 0.02220 1.08276 D12 3.11556 0.00003 0.01550 0.00000 0.01550 3.13105 D13 2.13012 -0.00052 0.00585 0.00000 0.00585 2.13598 D14 -2.08027 0.00037 0.02452 0.00000 0.02452 -2.05575 D15 -0.02527 -0.00015 0.01782 0.00000 0.01782 -0.00746 D16 0.01919 -0.00127 -0.01927 0.00000 -0.01927 -0.00009 D17 -3.13252 -0.00001 -0.00447 0.00000 -0.00447 -3.13699 D18 -3.12310 -0.00111 -0.02139 0.00000 -0.02139 3.13870 D19 0.00838 0.00015 -0.00658 0.00000 -0.00658 0.00180 D20 -0.02720 0.00044 0.01620 0.00000 0.01620 -0.01100 D21 -3.14062 0.00049 0.02601 0.00000 0.02600 -3.11462 D22 0.01540 -0.00002 -0.00852 0.00000 -0.00852 0.00687 D23 -3.13924 -0.00023 0.00341 0.00000 0.00341 -3.13583 D24 -0.00785 0.00108 0.01314 0.00000 0.01314 0.00529 D25 -3.13120 -0.00054 -0.00770 0.00000 -0.00770 -3.13890 D26 -0.02232 0.00178 0.02541 0.00000 0.02541 0.00310 D27 3.12985 0.00047 0.00993 0.00000 0.00993 3.13979 D28 0.01901 -0.00183 -0.02438 0.00000 -0.02438 -0.00537 D29 -3.14131 -0.00015 -0.00301 0.00000 -0.00301 3.13887 D30 -0.90695 -0.00011 -0.00782 0.00000 -0.00782 -0.91477 D31 1.27106 0.00052 0.00041 0.00000 0.00041 1.27147 D32 -2.96818 0.00030 -0.00202 0.00000 -0.00202 -2.97020 D33 -2.96297 -0.00094 -0.01863 0.00000 -0.01863 -2.98160 D34 -0.78496 -0.00031 -0.01040 0.00000 -0.01040 -0.79536 D35 1.25899 -0.00053 -0.01283 0.00000 -0.01283 1.24616 D36 1.18037 -0.00007 -0.00792 0.00000 -0.00792 1.17245 D37 -2.92481 0.00056 0.00031 0.00000 0.00031 -2.92449 D38 -0.88086 0.00034 -0.00211 0.00000 -0.00212 -0.88298 D39 1.18166 -0.00008 -0.03627 0.00000 -0.03627 1.14540 D40 -0.89117 -0.00063 -0.04959 0.00000 -0.04959 -0.94076 D41 -2.98925 -0.00037 -0.04677 0.00000 -0.04677 -3.03602 D42 -3.06201 0.00052 -0.02818 0.00000 -0.02818 -3.09019 D43 1.14834 -0.00002 -0.04150 0.00000 -0.04150 1.10684 D44 -0.94974 0.00023 -0.03868 0.00000 -0.03868 -0.98843 D45 -0.94174 -0.00026 -0.03511 0.00000 -0.03511 -0.97686 D46 -3.01457 -0.00080 -0.04844 0.00000 -0.04844 -3.06301 D47 1.17053 -0.00054 -0.04562 0.00000 -0.04562 1.12491 D48 -3.08795 -0.00018 -0.01288 0.00000 -0.01288 -3.10083 D49 0.06777 -0.00017 -0.01634 0.00000 -0.01634 0.05144 D50 1.14415 -0.00016 -0.01492 0.00000 -0.01492 1.12923 D51 -1.98331 -0.00016 -0.01837 0.00000 -0.01837 -2.00168 D52 -0.98307 0.00017 -0.00944 0.00000 -0.00944 -0.99251 D53 2.17265 0.00017 -0.01289 0.00000 -0.01289 2.15976 D54 1.18205 -0.00006 -0.05046 0.00000 -0.05046 1.13158 D55 -0.93026 0.00012 -0.04734 0.00000 -0.04734 -0.97760 D56 -3.00860 -0.00012 -0.05131 0.00000 -0.05131 -3.05991 D57 -1.03031 -0.00041 -0.05723 0.00000 -0.05723 -1.08754 D58 3.14057 -0.00023 -0.05411 0.00000 -0.05411 3.08647 D59 1.06223 -0.00046 -0.05808 0.00000 -0.05808 1.00415 D60 -3.06873 -0.00005 -0.04888 0.00000 -0.04888 -3.11760 D61 1.10215 0.00013 -0.04575 0.00000 -0.04575 1.05640 D62 -0.97618 -0.00011 -0.04973 0.00000 -0.04973 -1.02591 D63 1.89823 0.00021 0.02306 0.00000 0.02306 1.92129 D64 -1.27346 0.00017 0.01271 0.00000 0.01271 -1.26075 D65 -2.18799 -0.00000 0.02687 0.00000 0.02687 -2.16112 D66 0.92350 -0.00005 0.01652 0.00000 0.01652 0.94002 D67 -0.13309 -0.00019 0.01834 0.00000 0.01834 -0.11476 D68 2.97840 -0.00023 0.00799 0.00000 0.00799 2.98639 D69 0.01071 -0.00003 -0.00308 0.00000 -0.00308 0.00764 D70 -3.12904 -0.00008 -0.00556 0.00000 -0.00556 -3.13459 D71 3.13878 -0.00003 0.00025 0.00000 0.00025 3.13904 D72 -0.00096 -0.00007 -0.00223 0.00000 -0.00223 -0.00319 D73 3.13163 -0.00001 0.00307 0.00000 0.00307 3.13470 D74 -0.00259 0.00002 0.00478 0.00000 0.00478 0.00219 D75 0.00314 0.00001 -0.00011 0.00000 -0.00011 0.00303 D76 -3.13108 0.00005 0.00160 0.00000 0.00160 -3.12948 D77 -3.14081 0.00003 0.00005 0.00000 0.00005 -3.14076 D78 0.00307 -0.00001 -0.00159 0.00000 -0.00159 0.00148 D79 -0.00101 0.00007 0.00246 0.00000 0.00246 0.00145 D80 -3.14032 0.00004 0.00082 0.00000 0.00082 -3.13949 D81 -0.00324 0.00005 0.00204 0.00000 0.00204 -0.00120 D82 -3.14023 -0.00001 -0.00021 0.00000 -0.00021 -3.14044 D83 3.13088 0.00001 0.00033 0.00000 0.00033 3.13121 D84 -0.00610 -0.00005 -0.00192 0.00000 -0.00192 -0.00802 D85 0.00380 -0.00040 -0.00326 0.00000 -0.00326 0.00054 D86 3.08873 0.00024 0.04980 0.00000 0.04980 3.13853 D87 -3.12368 -0.00021 -0.01617 0.00000 -0.01617 -3.13984 D88 -0.03875 0.00043 0.03689 0.00000 0.03689 -0.00186 D89 2.73101 0.00083 0.44041 0.00000 0.44041 -3.11177 D90 -0.41405 0.00078 0.44447 0.00000 0.44447 0.03042 D91 -0.42533 0.00063 0.45390 0.00000 0.45390 0.02857 D92 2.71280 0.00058 0.45795 0.00000 0.45795 -3.11243 D93 3.14009 0.00004 0.00157 0.00000 0.00157 -3.14153 D94 0.00096 -0.00001 -0.00033 0.00000 -0.00033 0.00062 D95 -0.00379 0.00008 0.00320 0.00000 0.00320 -0.00059 D96 3.14026 0.00003 0.00130 0.00000 0.00130 3.14156 D97 -3.13803 -0.00010 -0.00373 0.00000 -0.00373 3.14142 D98 0.00108 -0.00005 -0.00181 0.00000 -0.00181 -0.00073 D99 -0.00097 -0.00004 -0.00153 0.00000 -0.00153 -0.00250 D100 3.13814 0.00001 0.00039 0.00000 0.00039 3.13853 D101 3.11535 0.00016 0.02715 0.00000 0.02715 -3.14069 D102 -0.05455 0.00043 0.05779 0.00000 0.05779 0.00324 D103 -0.02283 0.00021 0.02315 0.00000 0.02315 0.00032 D104 3.09047 0.00049 0.05379 0.00000 0.05379 -3.13893 D105 -3.11866 -0.00014 -0.02356 0.00000 -0.02356 3.14096 D106 0.01296 0.00006 -0.01357 0.00000 -0.01357 -0.00061 D107 0.01958 -0.00020 -0.01964 0.00000 -0.01963 -0.00006 D108 -3.13198 -0.00000 -0.00965 0.00000 -0.00965 3.14155 D109 0.01086 -0.00009 -0.01117 0.00000 -0.01117 -0.00030 D110 3.13865 -0.00001 0.00363 0.00000 0.00363 -3.14091 D111 -3.10313 -0.00031 -0.04107 0.00000 -0.04107 3.13899 D112 0.02466 -0.00023 -0.02627 0.00000 -0.02627 -0.00161 D113 -0.00442 0.00007 0.00420 0.00000 0.00420 -0.00023 D114 3.13411 0.00010 0.00793 0.00000 0.00793 -3.14114 D115 -3.13593 -0.00014 -0.00591 0.00000 -0.00591 3.14135 D116 0.00260 -0.00011 -0.00217 0.00000 -0.00217 0.00043 D117 0.00479 -0.00006 -0.00477 0.00000 -0.00477 0.00002 D118 3.14006 -0.00000 0.00106 0.00000 0.00106 3.14112 D119 -3.12303 -0.00014 -0.01953 0.00000 -0.01953 3.14063 D120 0.01224 -0.00009 -0.01370 0.00000 -0.01370 -0.00146 D121 -0.00798 0.00008 0.00823 0.00000 0.00823 0.00025 D122 3.13994 0.00002 0.00239 0.00000 0.00239 -3.14085 D123 3.13666 0.00005 0.00450 0.00000 0.00450 3.14117 D124 0.00141 -0.00001 -0.00134 0.00000 -0.00134 0.00007 Item Value Threshold Converged? Maximum Force 0.004704 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 1.770688 0.001800 NO RMS Displacement 0.267642 0.001200 NO Predicted change in Energy=-3.315025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747222 -1.721936 2.545655 2 9 0 -3.576686 -1.141239 1.751931 3 9 0 -7.063482 -1.192052 -1.387160 4 8 0 -0.921393 0.301387 -1.308988 5 7 0 -2.135941 2.077357 0.716468 6 7 0 1.560404 -1.014549 0.214256 7 7 0 -1.826437 2.808118 -0.389296 8 7 0 -3.450212 3.831531 0.793653 9 7 0 8.712169 0.915761 -1.616503 10 6 0 -1.587547 -0.202050 -0.162461 11 6 0 -0.888473 -1.556824 0.223912 12 6 0 -1.443976 0.823237 0.996232 13 6 0 -3.075066 -0.467371 -0.479669 14 6 0 -0.809412 -2.518303 -0.975338 15 6 0 0.481997 -1.376462 0.837346 16 6 0 -3.991418 -0.921639 0.469899 17 6 0 -3.579227 -0.270467 -1.769847 18 6 0 2.665948 -0.971607 1.044081 19 6 0 -5.326786 -1.172510 0.201657 20 6 0 -4.913146 -0.507378 -2.093736 21 6 0 -3.105631 2.706931 1.405272 22 6 0 2.410751 -1.324162 2.346092 23 6 0 -5.760552 -0.954785 -1.095409 24 6 0 3.970589 -0.570019 0.487207 25 6 0 -2.643619 3.845915 -0.298632 26 6 0 5.132359 -0.543705 1.277945 27 6 0 4.072299 -0.201130 -0.864301 28 6 0 6.352421 -0.163266 0.742593 29 6 0 5.288596 0.181162 -1.411022 30 6 0 6.439999 0.203210 -0.610323 31 6 0 7.695209 0.596640 -1.166577 32 1 0 -1.516912 -2.016180 0.988734 33 1 0 -0.385597 1.044371 1.136140 34 1 0 -1.849162 0.431479 1.926449 35 1 0 -0.169857 -2.109523 -1.756375 36 1 0 -1.801983 -2.699362 -1.391406 37 1 0 -0.395672 -3.475651 -0.651862 38 1 0 -1.093124 1.258911 -1.365836 39 1 0 -2.899183 0.070190 -2.538368 40 1 0 -5.995958 -1.522379 0.976231 41 1 0 -5.286315 -0.350795 -3.097486 42 1 0 -3.517539 2.322706 2.325470 43 1 0 3.088394 -1.375816 3.182936 44 1 0 -2.652298 4.630389 -1.039786 45 1 0 5.091222 -0.824075 2.322811 46 1 0 3.184619 -0.217858 -1.481730 47 1 0 7.238589 -0.148717 1.364525 48 1 0 5.351417 0.463329 -2.454607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434342 0.000000 3 F 8.760988 4.691931 0.000000 4 O 4.662230 4.301276 6.321529 0.000000 5 N 5.108149 3.675227 6.276539 2.954940 0.000000 6 N 2.568479 5.363785 8.773109 3.195508 4.845107 7 N 5.979887 4.821374 6.665113 2.819333 1.361072 8 N 7.178368 5.065840 6.561101 4.824722 2.193261 9 N 9.365970 12.907113 15.917494 9.658029 11.156771 10 C 3.885240 2.916102 5.697882 1.418356 2.503787 11 C 2.844864 3.119943 6.392132 2.409110 3.873765 12 C 3.698644 2.996448 6.428125 2.420632 1.459419 13 C 5.033528 2.384483 4.154054 2.432502 2.964513 14 C 3.931247 4.122148 6.406397 2.841568 5.073655 15 C 1.762957 4.167098 7.868715 3.064544 4.335559 16 C 5.234878 1.365223 3.599912 3.753037 3.535190 17 C 6.280803 3.627833 3.624335 2.757443 3.711753 18 C 2.549358 6.284927 10.031018 4.475093 5.697513 19 C 6.533742 2.338200 2.353897 4.884866 4.583466 20 C 7.418819 4.120323 2.364736 4.147773 4.721331 21 C 5.979951 3.892362 6.218065 4.233763 1.345776 22 C 1.722028 6.019626 10.184092 5.206266 5.907488 23 C 7.496465 3.593241 1.356112 5.004103 5.061085 24 C 3.994274 7.673799 11.209411 5.283668 6.659645 25 C 7.112577 5.472397 6.789785 4.068238 2.101419 26 C 4.714313 8.742378 12.500467 6.637342 7.746832 27 C 4.999679 8.138517 11.192003 5.038574 6.799454 28 C 6.090874 10.028079 13.622801 7.571873 8.779144 29 C 6.316736 9.505064 12.428198 6.211990 7.952705 30 C 6.787790 10.378910 13.597581 7.395124 8.878037 31 C 8.211637 11.772575 14.868323 8.622835 10.118789 32 H 2.763492 2.364459 6.090033 3.317421 4.149021 33 H 3.304916 3.916522 7.480828 2.611083 2.075305 34 H 3.429552 2.342699 6.387878 3.368343 2.062817 35 H 4.415736 4.985205 6.964204 2.564653 5.245036 36 H 4.791060 3.931652 5.473150 3.128374 5.231797 37 H 3.821758 4.620233 7.086267 3.869653 5.978023 38 H 5.250913 4.652878 6.453902 0.974462 2.468463 39 H 6.508093 4.509239 4.501102 2.340188 3.899386 40 H 6.926283 2.569018 2.614257 5.856583 5.284440 41 H 8.374285 5.202353 2.606002 4.761997 5.510628 42 H 5.881819 3.511603 6.221805 4.902550 2.134924 43 H 2.450920 6.821004 11.134636 6.250502 6.730642 44 H 8.047619 6.477644 7.313004 4.669986 3.141501 45 H 4.441413 8.692475 12.713619 7.113941 7.951763 46 H 4.941962 7.551453 10.294735 4.142317 6.197455 47 H 6.782914 10.867629 14.601696 8.598579 9.656977 48 H 7.139791 9.999031 12.570180 6.378621 8.289833 6 7 8 9 10 6 N 0.000000 7 N 5.142737 0.000000 8 N 6.994745 2.254637 0.000000 9 N 7.630565 10.777257 12.737114 0.000000 10 C 3.272867 3.028141 4.544607 10.461734 0.000000 11 C 2.508216 4.506497 5.993453 10.083309 1.572704 12 C 3.607664 2.450657 3.621582 10.487241 1.553833 13 C 4.718953 3.506576 4.499183 11.922431 1.543933 14 C 3.048350 5.454222 7.100953 10.142209 2.575128 15 C 1.296990 4.933987 6.525900 8.888836 2.581059 16 C 5.558481 4.397323 4.794825 13.004239 2.587718 17 C 5.559328 3.802089 4.838860 12.349456 2.560305 18 C 1.382997 6.043377 7.780762 6.870055 4.487781 19 C 6.889013 5.333580 5.377027 14.309397 3.880243 20 C 6.891363 4.839980 5.413254 13.707745 3.857805 21 C 6.086034 2.206139 1.325722 12.328820 3.636556 22 C 2.315961 6.520111 7.958777 7.773499 4.851635 23 C 7.437418 5.489563 5.640483 14.602401 4.341771 24 C 2.465989 6.766504 8.633414 5.395898 5.608060 25 C 6.446780 1.324020 1.357898 11.801547 4.185673 26 C 3.756593 7.901851 9.645608 4.829380 6.881034 27 C 2.852114 6.638998 8.694788 4.831319 5.703195 28 C 4.895636 8.775193 10.585491 3.506856 7.991478 29 C 4.239183 7.653007 9.723813 3.507522 6.999078 30 C 5.096402 8.669968 10.627894 2.585127 8.050236 31 C 6.491415 9.805944 11.769767 1.156927 9.371003 32 H 3.327604 5.026791 6.162097 10.955256 2.149722 33 H 2.979252 2.741127 4.156612 9.505942 2.164397 34 H 4.080164 3.318374 3.925168 11.150280 2.198488 35 H 2.841858 5.366224 7.249793 9.384151 2.861618 36 H 4.089301 5.597960 7.081222 11.120574 2.791568 37 H 3.260892 6.449945 8.050754 10.157155 3.518031 38 H 3.834908 1.972668 4.103368 9.814497 1.956265 39 H 5.351776 3.642190 5.055065 11.678541 2.727533 40 H 7.611643 6.164639 5.931148 15.132607 4.740673 41 H 7.634511 5.411450 6.000341 14.133472 4.724128 42 H 6.432729 3.235028 2.151174 12.926113 4.035972 43 H 3.358322 7.377107 8.693590 7.740335 5.868034 44 H 7.154356 2.103772 2.153217 11.970053 5.025522 45 H 4.116912 8.270571 9.847288 5.626409 7.153282 46 H 2.479750 5.954882 8.099129 5.644206 4.951190 47 H 5.857864 9.695022 11.420102 3.491573 8.957410 48 H 4.866080 7.828482 9.968182 3.493103 7.337975 11 12 13 14 15 11 C 0.000000 12 C 2.563152 0.000000 13 C 2.542267 2.550374 0.000000 14 C 1.539121 3.931367 3.095996 0.000000 15 C 1.512289 2.928018 3.900470 2.501472 0.000000 16 C 3.176829 3.132265 1.395614 3.842292 4.511466 17 C 3.587471 3.661514 1.399111 3.654570 4.951184 18 C 3.694463 4.485000 5.961150 4.306791 2.230760 19 C 4.454977 4.437406 2.455946 4.858307 5.847021 20 C 4.761389 4.832554 2.446498 4.704812 6.201138 21 C 4.948839 2.544939 3.691901 6.184092 5.465136 22 C 3.929715 4.614365 6.230025 4.777795 2.449315 23 C 5.083327 5.115580 2.797953 5.193533 6.548493 24 C 4.965238 5.614070 7.112429 5.365004 3.597670 25 C 5.704663 3.500343 4.338589 6.657741 6.191377 26 C 6.195790 6.722802 8.393858 6.654395 4.744837 27 C 5.256555 5.911023 7.162657 5.404880 4.143342 28 C 7.391994 7.862654 9.511252 7.732357 5.995224 29 C 6.621917 7.178764 8.440311 6.683011 5.530348 30 C 7.582886 8.069852 9.539560 7.752021 6.331580 31 C 8.958262 9.394348 10.844482 9.059140 7.742046 32 H 1.091282 2.840363 2.642510 2.147151 2.104232 33 H 2.802010 1.090248 3.482736 4.163004 2.588905 34 H 2.788352 1.087637 2.846081 4.266458 3.144694 35 H 2.177940 4.219159 3.573077 1.089106 2.773028 36 H 2.179253 4.270560 2.726497 1.091371 3.454556 37 H 2.166040 4.721821 4.032189 1.091941 2.719308 38 H 3.239991 2.427401 2.773705 3.807929 3.778916 39 H 3.784220 3.895909 2.134983 3.675663 4.992056 40 H 5.162711 5.120826 3.429912 5.630341 6.481086 41 H 5.641561 5.735892 3.428729 5.407796 7.057501 42 H 5.136077 2.883565 3.981095 6.454816 5.647534 43 H 4.960247 5.491801 7.226907 5.812866 3.506436 44 H 6.556647 4.483283 5.145836 7.382695 7.030626 45 H 6.379580 6.868934 8.641145 6.968908 4.874084 46 H 4.614338 5.352388 6.344292 4.636891 3.744949 47 H 8.326637 8.744556 10.482083 8.709777 6.887439 48 H 7.084610 7.629887 8.704722 7.002441 6.158980 16 17 18 19 20 16 C 0.000000 17 C 2.368626 0.000000 18 C 6.682268 6.885637 0.000000 19 C 1.384954 2.784686 8.039517 0.000000 20 C 2.755616 1.392972 8.216085 2.425351 0.000000 21 C 3.850463 4.378422 6.853701 4.629502 5.083498 22 C 6.683554 7.343778 1.372827 8.030635 8.603411 23 C 2.362440 2.383556 8.693882 1.384896 1.383809 24 C 7.969786 7.885667 1.474270 9.321251 9.251267 25 C 5.013659 4.470395 7.294032 5.712641 5.227265 26 C 9.167283 9.233386 2.514156 10.533163 10.596307 27 C 8.205045 7.705237 2.492665 9.509083 9.074333 28 C 10.375187 10.245071 3.786080 11.735207 11.622227 29 C 9.532717 8.886563 3.772889 10.822176 10.247718 30 C 10.547351 10.097215 4.284940 11.874727 11.471675 31 C 11.897919 11.323812 5.713132 13.212657 12.690511 32 H 2.755067 3.861402 4.311671 3.980756 4.828303 33 H 4.160652 4.513628 3.658492 5.495742 5.773970 34 H 2.922624 4.141070 4.809724 4.200186 5.141142 35 H 4.579486 3.873772 4.144779 5.595159 5.017914 36 H 3.379109 3.033372 5.373931 4.158529 3.870064 37 H 4.550903 4.653829 4.303484 5.508979 5.594392 38 H 4.065075 2.946681 4.991345 5.127645 4.271087 39 H 3.350578 1.081264 6.699997 3.865915 2.141805 40 H 2.153008 3.866371 8.679664 1.081742 3.409899 41 H 3.837819 2.164077 8.987573 3.400176 1.082260 42 H 3.767424 4.847678 7.122497 4.472191 5.430145 43 H 7.595432 8.379082 2.217328 8.929984 9.624037 44 H 5.907403 5.040890 8.000538 6.509048 5.711295 45 H 9.270229 9.603802 2.745701 10.637462 10.940455 46 H 7.469918 6.770184 2.686425 8.728641 8.126018 47 H 11.292069 11.263403 4.657132 12.660532 12.639338 48 H 9.887337 8.986865 4.638060 11.124555 10.316673 21 22 23 24 25 21 C 0.000000 22 C 6.896762 0.000000 23 C 5.168189 8.874152 0.000000 24 C 7.852015 2.541118 9.866500 0.000000 25 C 2.100959 7.698761 5.779000 7.991606 0.000000 26 C 8.857049 3.026087 11.156043 1.405585 9.067535 27 C 8.070344 3.785309 9.864399 1.404633 7.861432 28 C 9.906156 4.410856 12.277169 2.429772 9.903859 29 C 9.207283 4.966276 11.111870 2.429956 8.808397 30 C 10.072253 5.225715 12.264978 2.810772 9.791760 31 C 11.301587 6.629767 13.545091 4.238972 10.872096 32 H 5.000532 4.212819 4.845482 5.696980 6.106631 33 H 3.199238 3.859209 6.153583 4.690813 3.873743 34 H 2.651042 4.626580 5.133452 6.078151 4.152171 35 H 6.466298 4.909845 5.746839 4.954496 6.611487 36 H 6.224862 5.797171 4.336062 6.433185 6.689032 37 H 7.056912 4.636016 5.944194 5.366974 7.667031 38 H 3.718331 5.720823 5.172859 5.693851 3.199304 39 H 4.748402 7.348304 3.364541 7.533773 4.397480 40 H 5.140538 8.519893 2.160850 10.023882 6.456162 41 H 5.863438 9.477596 2.144298 9.929167 5.694717 42 H 1.078917 6.960222 5.241705 8.235237 3.157502 43 H 7.628555 1.078042 9.837954 2.948649 8.499633 44 H 3.143806 8.517941 6.392066 8.557955 1.079252 45 H 8.972083 2.726821 11.378150 2.165596 9.407898 46 H 7.513748 4.058941 8.983784 2.149064 7.202939 47 H 10.731228 5.064895 13.254383 3.409839 10.788012 48 H 9.563162 5.906720 11.284250 3.410096 8.944871 26 27 28 29 30 26 C 0.000000 27 C 2.414601 0.000000 28 C 1.385600 2.789713 0.000000 29 C 2.789334 1.387238 2.426605 0.000000 30 C 2.415235 2.415367 1.404406 1.402617 0.000000 31 C 3.720789 3.722000 2.454682 2.454417 1.428201 32 H 6.816497 6.161771 8.088280 7.543346 8.413982 33 H 5.743686 5.042407 6.856687 6.279302 7.095522 34 H 7.079066 6.576639 8.307901 7.883462 8.671650 35 H 6.306535 4.736418 7.250716 5.929690 7.095940 36 H 7.736755 6.405169 8.802274 7.653372 8.772985 37 H 6.548251 5.543499 7.645467 6.801434 7.762869 38 H 6.999688 5.391183 7.867922 6.472243 7.644164 39 H 8.913292 7.174794 9.818930 8.265769 9.537052 40 H 11.175343 10.320032 12.425146 11.659425 12.654953 41 H 11.301786 9.622535 12.257306 10.721748 11.999972 42 H 9.172478 8.611041 10.300567 9.802836 10.595457 43 H 2.915337 4.327595 4.251991 5.326304 5.302395 44 H 9.630369 8.282185 10.355722 9.109953 10.121967 45 H 1.082611 3.403519 2.127060 3.871817 3.387889 46 H 3.393475 1.081423 3.871119 2.142647 3.396196 47 H 2.144695 3.872441 1.082730 3.408072 2.159079 48 H 3.872214 2.146327 3.408330 1.082882 2.157326 31 32 33 34 35 31 C 0.000000 32 H 9.815058 0.000000 33 H 8.414415 3.266279 0.000000 34 H 10.034396 2.642109 1.772639 0.000000 35 H 8.338492 3.059231 4.284885 4.779117 0.000000 36 H 10.055388 2.492602 4.733938 4.562078 1.773400 37 H 9.072532 2.465519 4.860829 4.901631 1.771228 38 H 8.815503 4.055838 2.608928 3.477841 3.514441 39 H 10.695798 4.324819 4.557319 4.600834 3.579369 40 H 14.018913 4.506202 6.171704 4.681495 6.461836 41 H 13.158496 5.803370 6.624736 6.137255 5.574033 42 H 11.870106 4.961382 3.585765 2.553319 6.892974 43 H 6.635630 5.141345 4.702689 5.405972 5.962493 44 H 11.106670 7.041370 4.767821 5.203310 7.218201 45 H 4.579848 6.846043 5.907184 7.064166 6.780199 46 H 4.594361 5.607276 4.603575 6.113614 3.860872 47 H 2.677786 8.960325 7.720351 9.123574 8.274651 48 H 2.677714 8.073320 6.792967 8.428701 6.131196 36 37 38 39 40 36 H 0.000000 37 H 1.768406 0.000000 38 H 4.021326 4.838624 0.000000 39 H 3.192145 4.732807 2.459622 0.000000 40 H 4.957865 6.150542 6.103986 4.947596 0.000000 41 H 4.535091 6.297951 4.813795 2.487618 4.297834 42 H 6.479156 7.227137 4.542597 5.395657 4.769453 43 H 6.825845 5.590500 6.717008 8.406862 9.349678 44 H 7.387281 8.423226 3.728833 4.806466 7.287040 45 H 8.051607 6.781264 7.496071 9.395602 11.190463 46 H 5.570656 4.911250 4.526959 6.181593 9.593036 47 H 9.789426 8.568328 8.879962 10.865307 13.311309 48 H 7.893296 7.196838 6.584108 8.260385 12.019842 41 42 43 44 45 41 H 0.000000 42 H 6.299574 0.000000 43 H 10.518085 7.619230 0.000000 44 H 5.998698 4.171211 9.319948 0.000000 45 H 11.717375 9.165861 2.248455 10.050888 0.000000 46 H 8.624678 8.115920 4.807206 7.600685 4.298507 47 H 13.297503 11.078160 4.694306 11.245009 2.446550 48 H 10.688191 10.245233 6.347094 9.133760 4.954678 46 47 48 46 H 0.000000 47 H 4.953849 0.000000 48 H 2.470935 4.303694 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): 0.2702801 0.0616156 0.0587228 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 3073.5181359462 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.19D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000096 -0.000423 0.000040 Rot= 1.000000 -0.000133 -0.000110 0.000160 Ang= -0.03 deg. B after Tr= 0.002124 0.009548 -0.006058 Rot= 0.999953 0.009549 0.000617 -0.001529 Ang= 1.11 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2713 58. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2546 2099. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258518 A.U. after 11 cycles NFock= 11 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 0.000018583 0.000020575 -0.000005735 2 9 0.000019605 -0.000002676 0.000010070 3 9 -0.000064715 -0.000004486 -0.000019461 4 8 -0.000029542 -0.000021754 -0.000031417 5 7 -0.000037976 0.000108191 0.000057239 6 7 0.000001125 -0.000004334 0.000027887 7 7 -0.000034100 0.000046642 0.000079649 8 7 0.000074818 0.000081840 0.000048655 9 7 -0.000114519 -0.000048562 0.000052102 10 6 0.000027009 -0.000070056 -0.000013125 11 6 0.000020295 0.000057399 -0.000000769 12 6 0.000010651 -0.000050908 -0.000025759 13 6 0.000037972 -0.000002325 0.000064281 14 6 -0.000024566 0.000021456 0.000052988 15 6 -0.000028485 0.000003968 -0.000042972 16 6 0.000062063 0.000010682 -0.000047048 17 6 0.000022709 0.000013765 0.000013530 18 6 0.000052883 0.000054153 0.000018142 19 6 -0.000104736 0.000004798 -0.000078875 20 6 -0.000026436 -0.000004435 -0.000014442 21 6 0.000010771 -0.000103235 -0.000062909 22 6 -0.000004438 -0.000046604 -0.000029692 23 6 0.000092314 -0.000012330 0.000092900 24 6 -0.000025778 -0.000011927 -0.000010756 25 6 -0.000027419 -0.000055680 -0.000127629 26 6 -0.000004787 0.000006978 -0.000030670 27 6 0.000001970 -0.000036488 0.000088417 28 6 -0.000023567 0.000012534 -0.000066514 29 6 0.000000852 0.000008487 -0.000014625 30 6 0.000004254 -0.000019278 0.000049083 31 6 0.000137663 0.000073273 -0.000072651 32 1 -0.000014426 -0.000032392 0.000015389 33 1 0.000002291 0.000001310 0.000041601 34 1 -0.000022559 -0.000006996 0.000000615 35 1 -0.000009387 -0.000006895 -0.000008032 36 1 -0.000014449 -0.000011051 -0.000012903 37 1 0.000021994 -0.000011413 -0.000023053 38 1 0.000013355 0.000037380 -0.000012179 39 1 -0.000020207 -0.000005074 -0.000019995 40 1 0.000020166 -0.000000736 0.000010222 41 1 0.000020519 0.000005891 0.000004156 42 1 -0.000001262 -0.000019261 0.000009348 43 1 0.000013963 0.000002607 0.000016280 44 1 -0.000009719 0.000018974 0.000012069 45 1 -0.000043569 -0.000008486 0.000022176 46 1 -0.000004637 0.000012960 -0.000027357 47 1 0.000000186 -0.000001531 0.000005351 48 1 0.000003269 -0.000004953 0.000006418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137663 RMS 0.000041046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134600 RMS 0.000023477 Search for a local minimum. Step number 27 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 17 18 19 20 22 21 23 25 24 26 27 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00000 0.00166 0.00280 0.00477 0.00675 Eigenvalues --- 0.00806 0.00904 0.01315 0.01491 0.01515 Eigenvalues --- 0.01647 0.01781 0.01802 0.01993 0.02041 Eigenvalues --- 0.02060 0.02113 0.02116 0.02127 0.02145 Eigenvalues --- 0.02154 0.02167 0.02174 0.02187 0.02215 Eigenvalues --- 0.02231 0.02245 0.02281 0.02284 0.02312 Eigenvalues --- 0.02413 0.02458 0.02510 0.02612 0.03029 Eigenvalues --- 0.03817 0.04761 0.04852 0.05378 0.05508 Eigenvalues --- 0.05623 0.05744 0.06127 0.06380 0.07131 Eigenvalues --- 0.07538 0.08527 0.09299 0.09796 0.12731 Eigenvalues --- 0.14485 0.15583 0.15758 0.15976 0.15998 Eigenvalues --- 0.16001 0.16005 0.16016 0.16018 0.16027 Eigenvalues --- 0.16048 0.16115 0.16237 0.17518 0.17651 Eigenvalues --- 0.18219 0.19416 0.19680 0.21465 0.22056 Eigenvalues --- 0.22610 0.22774 0.23232 0.23754 0.24119 Eigenvalues --- 0.24288 0.24461 0.24781 0.24895 0.25010 Eigenvalues --- 0.25111 0.25662 0.25910 0.26412 0.26830 Eigenvalues --- 0.27177 0.27472 0.28735 0.29564 0.31130 Eigenvalues --- 0.31720 0.32885 0.33705 0.34131 0.34569 Eigenvalues --- 0.34728 0.34919 0.35031 0.35237 0.35399 Eigenvalues --- 0.35612 0.35627 0.35696 0.35728 0.35789 Eigenvalues --- 0.35842 0.35929 0.36085 0.36216 0.36803 Eigenvalues --- 0.37159 0.39573 0.40800 0.41244 0.41996 Eigenvalues --- 0.42695 0.43103 0.43854 0.45347 0.45608 Eigenvalues --- 0.46169 0.46890 0.47144 0.47526 0.47628 Eigenvalues --- 0.48244 0.48975 0.49616 0.50018 0.51711 Eigenvalues --- 0.52423 0.53246 0.56430 0.59206 0.62443 Eigenvalues --- 0.65259 0.93533 1.47488 Eigenvalue 1 is 1.75D-06 Eigenvector: A85 D6 D5 D7 D63 1 0.34551 -0.25168 -0.24922 -0.24333 -0.20037 D65 D13 D67 D15 D40 1 -0.19776 0.19070 -0.17261 0.16538 0.14755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 RFO step: Lambda=-4.22636157D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98935 0.01065 Iteration 1 RMS(Cart)= 0.03634439 RMS(Int)= 0.00049738 Iteration 2 RMS(Cart)= 0.00066568 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33151 0.00000 0.00005 0.00135 0.00140 3.33291 R2 3.25416 -0.00002 0.00000 -0.00147 -0.00147 3.25269 R3 2.57990 0.00002 0.00000 0.00140 0.00140 2.58130 R4 2.56268 0.00007 -0.00010 0.00209 0.00199 2.56467 R5 2.68030 0.00003 -0.00005 -0.00031 -0.00036 2.67995 R6 1.84147 0.00003 -0.00003 0.00098 0.00095 1.84242 R7 2.57205 0.00000 -0.00002 -0.00018 -0.00019 2.57186 R8 2.75790 0.00008 -0.00006 0.00114 0.00108 2.75898 R9 2.54315 -0.00008 0.00005 -0.00151 -0.00145 2.54170 R10 2.45096 -0.00001 0.00000 -0.00163 -0.00162 2.44933 R11 2.61349 0.00001 0.00002 0.00138 0.00140 2.61489 R12 2.50204 -0.00003 0.00000 -0.00092 -0.00092 2.50111 R13 2.50525 0.00005 -0.00002 -0.00009 -0.00011 2.50515 R14 2.56606 0.00001 0.00002 0.00089 0.00090 2.56696 R15 2.18627 -0.00013 0.00004 -0.00139 -0.00135 2.18492 R16 2.97198 -0.00003 0.00005 -0.00105 -0.00100 2.97098 R17 2.93632 0.00003 -0.00000 0.00112 0.00112 2.93744 R18 2.91761 -0.00006 0.00001 0.00246 0.00247 2.92008 R19 2.90852 -0.00001 -0.00001 0.00068 0.00066 2.90918 R20 2.85781 -0.00002 0.00000 -0.00138 -0.00137 2.85644 R21 2.06222 0.00003 -0.00003 0.00061 0.00058 2.06280 R22 2.06027 0.00001 -0.00000 0.00029 0.00029 2.06056 R23 2.05534 0.00001 -0.00001 -0.00020 -0.00021 2.05512 R24 2.63733 -0.00005 -0.00001 -0.00034 -0.00035 2.63698 R25 2.64394 0.00001 0.00002 0.00113 0.00115 2.64509 R26 2.05811 -0.00000 0.00000 0.00002 0.00002 2.05813 R27 2.06239 0.00002 -0.00002 0.00092 0.00091 2.06330 R28 2.06347 0.00001 -0.00000 0.00027 0.00026 2.06373 R29 2.61718 0.00005 -0.00004 0.00205 0.00202 2.61920 R30 2.63233 0.00001 -0.00002 0.00005 0.00003 2.63236 R31 2.04329 -0.00000 -0.00000 -0.00025 -0.00025 2.04304 R32 2.59427 -0.00002 -0.00001 -0.00008 -0.00009 2.59418 R33 2.78597 -0.00007 0.00003 -0.00118 -0.00116 2.78481 R34 2.61707 -0.00007 0.00005 -0.00271 -0.00266 2.61441 R35 2.04420 -0.00000 0.00001 -0.00015 -0.00015 2.04405 R36 2.61502 0.00001 0.00002 0.00034 0.00036 2.61538 R37 2.04518 -0.00001 0.00001 -0.00032 -0.00031 2.04486 R38 2.03886 0.00001 -0.00001 0.00053 0.00052 2.03938 R39 2.03720 0.00002 -0.00002 0.00036 0.00034 2.03755 R40 2.65617 -0.00006 0.00002 -0.00022 -0.00021 2.65596 R41 2.65437 -0.00005 0.00002 -0.00039 -0.00036 2.65401 R42 2.03949 0.00001 -0.00000 -0.00000 -0.00000 2.03949 R43 2.61840 0.00001 0.00002 -0.00066 -0.00065 2.61776 R44 2.04584 0.00003 -0.00003 0.00126 0.00124 2.04707 R45 2.62150 0.00002 -0.00001 0.00038 0.00037 2.62187 R46 2.04359 0.00002 -0.00001 0.00015 0.00014 2.04373 R47 2.65394 -0.00004 0.00001 -0.00062 -0.00061 2.65334 R48 2.04606 0.00000 -0.00001 0.00027 0.00026 2.04632 R49 2.65056 0.00000 0.00001 -0.00037 -0.00036 2.65020 R50 2.04635 -0.00001 -0.00001 0.00015 0.00014 2.04649 R51 2.69891 0.00003 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Maximum Force 0.000135 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.242997 0.001800 NO RMS Displacement 0.036374 0.001200 NO Predicted change in Energy=-3.744171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762757 -1.771370 2.547064 2 9 0 -3.593687 -1.172121 1.746023 3 9 0 -7.063525 -1.180109 -1.411974 4 8 0 -0.913010 0.288981 -1.289499 5 7 0 -2.118318 2.082007 0.716926 6 7 0 1.554691 -1.016990 0.224263 7 7 0 -1.751882 2.814303 -0.370138 8 7 0 -3.419100 3.845883 0.744351 9 7 0 8.663511 1.008366 -1.650211 10 6 0 -1.588641 -0.211566 -0.147494 11 6 0 -0.894585 -1.565608 0.248226 12 6 0 -1.455877 0.814908 1.012230 13 6 0 -3.075385 -0.475384 -0.475762 14 6 0 -0.834368 -2.539727 -0.942337 15 6 0 0.481384 -1.388903 0.848483 16 6 0 -3.998632 -0.938381 0.462573 17 6 0 -3.573908 -0.263226 -1.766372 18 6 0 2.667281 -0.982700 1.046272 19 6 0 -5.334427 -1.183282 0.185568 20 6 0 -4.906544 -0.494943 -2.099244 21 6 0 -3.115625 2.712934 1.362186 22 6 0 2.419537 -1.350493 2.345455 23 6 0 -5.760305 -0.951204 -1.110119 24 6 0 3.966074 -0.571191 0.484607 25 6 0 -2.556727 3.862981 -0.305034 26 6 0 5.131813 -0.539496 1.269088 27 6 0 4.059493 -0.194064 -0.865024 28 6 0 6.346019 -0.148070 0.729246 29 6 0 5.270445 0.199482 -1.416104 30 6 0 6.426160 0.224722 -0.622071 31 6 0 7.676715 0.627051 -1.183672 32 1 0 -1.517093 -2.017135 1.022932 33 1 0 -0.398920 1.020079 1.184613 34 1 0 -1.893505 0.429227 1.930075 35 1 0 -0.207878 -2.138795 -1.737911 36 1 0 -1.833736 -2.724092 -1.341602 37 1 0 -0.415085 -3.494868 -0.619003 38 1 0 -1.046182 1.253897 -1.331413 39 1 0 -2.890552 0.085494 -2.528121 40 1 0 -6.005781 -1.539544 0.955217 41 1 0 -5.273384 -0.325741 -3.103101 42 1 0 -3.575285 2.324803 2.258135 43 1 0 3.102127 -1.408946 3.178053 44 1 0 -2.523710 4.654226 -1.038260 45 1 0 5.099341 -0.825036 2.313538 46 1 0 3.169595 -0.212169 -1.479343 47 1 0 7.234424 -0.130536 1.348143 48 1 0 5.325889 0.487161 -2.458677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.469829 0.000000 3 F 8.790578 4.691778 0.000000 4 O 4.666096 4.305257 6.324717 0.000000 5 N 5.147670 3.718212 6.295132 2.948466 0.000000 6 N 2.567421 5.370811 8.773683 3.175938 4.830890 7 N 5.988479 4.874624 6.727131 2.815348 1.360971 8 N 7.231268 5.119980 6.572075 4.802976 2.191813 9 N 9.368348 12.904566 15.880359 9.610275 11.090711 10 C 3.901628 2.920322 5.701872 1.418168 2.507640 11 C 2.841439 3.111813 6.400054 2.409239 3.875860 12 C 3.737230 3.009480 6.426707 2.422655 1.459990 13 C 5.054541 2.385457 4.156729 2.433574 2.979720 14 C 3.913706 4.087966 6.393083 2.851016 5.075638 15 C 1.763698 4.178370 7.879017 3.054602 4.338545 16 C 5.264010 1.365965 3.600823 3.754628 3.566934 17 C 6.299754 3.628140 3.625423 2.759115 3.712901 18 C 2.549821 6.302797 10.038452 4.459987 5.692350 19 C 6.564920 2.337803 2.354130 4.887976 4.613872 20 C 7.440324 4.119253 2.365240 4.149522 4.727123 21 C 6.046054 3.933132 6.199811 4.214083 1.345010 22 C 1.721250 6.045659 10.201753 5.196791 5.918301 23 C 7.523165 3.591739 1.357164 5.006646 5.079619 24 C 3.994420 7.687800 11.208026 5.262396 6.641781 25 C 7.134378 5.534833 6.853415 4.055176 2.099637 26 C 4.715865 8.761394 12.502989 6.616089 7.729266 27 C 4.999870 8.145264 11.180025 5.013911 6.771146 28 C 6.091993 10.043917 13.618583 7.547175 8.753194 29 C 6.317453 9.510688 12.410887 6.185399 7.917546 30 C 6.789840 10.390206 13.585621 7.369737 8.845933 31 C 8.214233 11.783127 14.852360 8.597027 10.083245 32 H 2.753379 2.355663 6.114923 3.321209 4.154284 33 H 3.316316 3.915030 7.483318 2.630594 2.074308 34 H 3.504144 2.342821 6.363047 3.368486 2.062512 35 H 4.408871 4.953379 6.930022 2.567563 5.243203 36 H 4.771915 3.878076 5.453396 3.151041 5.236135 37 H 3.792326 4.592605 7.084396 3.874920 5.982244 38 H 5.240905 4.673966 6.491478 0.974964 2.455796 39 H 6.523198 4.510466 4.501248 2.342277 3.887511 40 H 6.957070 2.564873 2.617558 5.858205 5.318344 41 H 8.393402 5.201129 2.606619 4.762341 5.508566 42 H 5.973335 3.534272 6.158078 4.880367 2.134720 43 H 2.449928 6.851329 11.156217 6.242059 6.745142 44 H 8.058765 6.545487 7.401962 4.659704 3.140276 45 H 4.444777 8.718444 12.725597 7.097272 7.943215 46 H 4.943271 7.554236 10.279017 4.117628 6.168376 47 H 6.783230 10.885365 14.599698 8.574021 9.631591 48 H 7.140068 9.999578 12.544838 6.350600 8.248891 6 7 8 9 10 6 N 0.000000 7 N 5.095640 0.000000 8 N 6.975430 2.255184 0.000000 9 N 7.625683 10.648024 12.640210 0.000000 10 C 3.266105 3.038438 4.539698 10.433264 0.000000 11 C 2.510081 4.505658 5.991957 10.079017 1.572175 12 C 3.611131 2.448702 3.621162 10.465564 1.554424 13 C 4.713912 3.547514 4.503350 11.890437 1.545240 14 C 3.063867 5.462131 7.092374 10.163648 2.573137 15 C 1.296132 4.913192 6.528982 8.884681 2.581297 16 C 5.558989 4.452407 4.827467 12.983972 2.590077 17 C 5.552776 3.839327 4.817932 12.303855 2.562172 18 C 1.383738 5.996036 7.774985 6.869507 4.486936 19 C 6.891234 5.396677 5.410473 14.286906 3.884080 20 C 6.886129 4.888027 5.398267 13.660452 3.859808 21 C 6.084329 2.207038 1.325666 12.277139 3.628156 22 C 2.314873 6.490047 7.978442 7.779252 4.855660 23 C 7.435999 5.549240 5.650871 14.566334 4.344709 24 C 2.466026 6.699790 8.609228 5.396143 5.602119 25 C 6.402971 1.323533 1.358377 11.655559 4.190936 26 C 3.757055 7.830727 9.624189 4.836432 6.875954 27 C 2.852680 6.562566 8.651047 4.822793 5.693555 28 C 4.895596 8.692543 10.550329 3.517090 7.983203 29 C 4.239981 7.566004 9.668092 3.495996 6.987517 30 C 5.097975 8.581945 10.578708 2.583971 8.040685 31 C 6.493406 9.713102 11.713037 1.156212 9.360756 32 H 3.327765 5.033743 6.170107 10.951897 2.152927 33 H 2.981362 2.732581 4.159385 9.495473 2.169538 34 H 4.109914 3.316569 3.925166 11.162635 2.195416 35 H 2.866220 5.365439 7.231179 9.413493 2.854846 36 H 4.104579 5.623546 7.073129 11.145343 2.792625 37 H 3.275819 6.454038 8.047948 10.186432 3.518470 38 H 3.787030 1.963907 4.081412 9.718027 1.960488 39 H 5.343339 3.660582 5.012879 11.624060 2.729579 40 H 7.613678 6.229623 5.978145 15.115165 4.742428 41 H 7.627043 5.452516 5.970234 14.075786 4.725038 42 H 6.451424 3.236082 2.151655 12.914964 4.020818 43 H 3.357538 7.347578 8.721383 7.751421 5.873353 44 H 7.098592 2.104144 2.152404 11.782219 5.034258 45 H 4.119036 8.208907 9.840918 5.637018 7.152770 46 H 2.481517 5.883095 8.051304 5.630454 4.941116 47 H 5.857326 9.611361 11.387451 3.511341 8.949299 48 H 4.866474 7.737728 9.900264 3.473469 7.323968 11 12 13 14 15 11 C 0.000000 12 C 2.562344 0.000000 13 C 2.543351 2.549858 0.000000 14 C 1.539472 3.931943 3.082427 0.000000 15 C 1.511563 2.938806 3.903683 2.502525 0.000000 16 C 3.174030 3.137156 1.395429 3.814530 4.519119 17 C 3.596328 3.656372 1.399719 3.656032 4.954797 18 C 3.696423 4.498109 5.962563 4.317458 2.232099 19 C 4.456714 4.440640 2.457997 4.833492 5.857081 20 C 4.769985 4.827430 2.447289 4.701297 6.206290 21 C 4.947711 2.545533 3.680359 6.172957 5.479730 22 C 3.927855 4.635222 6.238529 4.776165 2.449253 23 C 5.088991 5.113865 2.799574 5.178457 6.556401 24 C 4.966965 5.621139 7.107293 5.381035 3.597794 25 C 5.704243 3.498257 4.372593 6.660882 6.176003 26 C 6.197784 6.730382 8.390870 6.669830 4.746039 27 C 5.259595 5.912818 7.151024 5.427521 4.143260 28 C 7.393723 7.866193 9.503790 7.750624 5.995651 29 C 6.625189 7.177671 8.425709 6.707941 5.530500 30 C 7.586567 8.071293 9.528427 7.775604 6.332983 31 C 8.962436 9.394759 10.831627 9.084341 7.743804 32 H 1.091588 2.832725 2.655438 2.145110 2.102147 33 H 2.794330 1.090399 3.486649 4.169622 2.586719 34 H 2.793890 1.087524 2.828995 4.264646 3.180493 35 H 2.178268 4.224351 3.547190 1.089116 2.779722 36 H 2.179826 4.267063 2.710730 1.091851 3.455283 37 H 2.168883 4.724229 4.026785 1.092080 2.718871 38 H 3.235406 2.419344 2.800039 3.819402 3.750973 39 H 3.797120 3.889012 2.135632 3.692477 4.994522 40 H 5.159927 5.123311 3.430359 5.598624 6.489792 41 H 5.651773 5.728035 3.428776 5.410683 7.061351 42 H 5.134315 2.885126 3.945268 6.435782 5.677614 43 H 4.958037 5.514682 7.237648 5.809670 3.506507 44 H 6.557090 4.481644 5.189764 7.390266 7.007838 45 H 6.382876 6.881402 8.644570 6.982105 4.877485 46 H 4.618858 5.353299 6.330579 4.662362 3.745658 47 H 8.327666 8.748030 10.475576 8.726734 6.887430 48 H 7.087699 7.625416 8.685611 7.029232 6.158421 16 17 18 19 20 16 C 0.000000 17 C 2.367366 0.000000 18 C 6.691566 6.883390 0.000000 19 C 1.386023 2.784960 8.050365 0.000000 20 C 2.753879 1.392987 8.215534 2.424307 0.000000 21 C 3.862785 4.342284 6.870190 4.635516 5.047709 22 C 6.701341 7.349194 1.372780 8.050903 8.611549 23 C 2.361571 2.384180 8.699151 1.383487 1.383999 24 C 7.973195 7.874838 1.473658 9.325417 9.241507 25 C 5.071626 4.493969 7.252373 5.781097 5.266150 26 C 9.174671 9.223878 2.513960 10.541853 10.588496 27 C 8.200603 7.686744 2.492639 9.504106 9.055586 28 C 10.378223 10.229679 3.785529 11.738828 11.607793 29 C 9.525752 8.863373 3.773237 10.813913 10.223503 30 C 10.545404 10.077147 4.286072 11.872076 11.451207 31 C 11.894302 11.300825 5.714751 13.207647 12.666315 32 H 2.763285 3.884187 4.310405 3.996064 4.853188 33 H 4.161110 4.520591 3.664949 5.496556 5.779073 34 H 2.907830 4.119098 4.855452 4.181320 5.115458 35 H 4.544551 3.853405 4.165905 5.558263 4.991020 36 H 3.336253 3.043763 5.384565 4.118396 3.871083 37 H 4.532907 4.662417 4.311045 5.494606 5.600346 38 H 4.091629 2.979975 4.944245 5.160439 4.307017 39 H 3.349688 1.081130 6.693790 3.866061 2.141276 40 H 2.152381 3.866528 8.691396 1.081665 3.410169 41 H 3.835929 2.163092 8.983487 3.399183 1.082095 42 H 3.748551 4.784825 7.167832 4.438105 5.358168 43 H 7.616825 8.386266 2.217040 8.954403 9.634525 44 H 5.975379 5.080787 7.941448 6.593511 5.772133 45 H 9.285043 9.601383 2.746950 10.654582 10.940719 46 H 7.462030 6.749802 2.687893 8.719712 8.104829 47 H 11.296830 11.248904 4.655760 12.666328 12.626178 48 H 9.874845 8.958167 4.638249 11.109670 10.285738 21 22 23 24 25 21 C 0.000000 22 C 6.936589 0.000000 23 C 5.150973 8.888771 0.000000 24 C 7.855322 2.542015 9.863570 0.000000 25 C 2.101095 7.679102 5.838446 7.926686 0.000000 26 C 8.866070 3.028650 11.156539 1.405476 8.998517 27 C 8.055646 3.786021 9.851993 1.404441 7.781232 28 C 9.904982 4.413073 12.271568 2.429613 9.819224 29 C 9.184907 4.967839 11.094826 2.430643 8.713227 30 C 10.058536 5.228819 12.252793 2.812515 9.696892 31 C 11.283036 6.633501 13.529590 4.241202 10.768778 32 H 5.004393 4.206012 4.867337 5.696110 6.117197 33 H 3.205898 3.861458 6.155990 4.698438 3.867463 34 H 2.651678 4.684258 5.108866 6.117587 4.150452 35 H 6.450184 4.919208 5.712614 4.981851 6.602390 36 H 6.206043 5.794091 4.314472 6.450412 6.707215 37 H 7.053711 4.628330 5.939934 5.381486 7.669626 38 H 3.696872 5.684489 5.209069 5.634855 3.184732 39 H 4.699850 7.349207 3.364663 7.518050 4.395790 40 H 5.157731 8.541340 2.161485 10.029809 6.532342 41 H 5.816206 9.482505 2.144825 9.914609 5.723181 42 H 1.079192 7.032305 5.181859 8.270688 3.158051 43 H 7.677741 1.078223 9.855996 2.950066 8.482201 44 H 3.143425 8.481855 6.473141 8.470030 1.079249 45 H 8.994886 2.731020 11.387241 2.166499 9.351460 46 H 7.492297 4.060474 8.968033 2.149506 7.125771 47 H 10.733547 5.066168 13.250643 3.409103 10.702701 48 H 9.529545 5.907922 11.260160 3.410591 8.841379 26 27 28 29 30 26 C 0.000000 27 C 2.413219 0.000000 28 C 1.385258 2.787833 0.000000 29 C 2.788470 1.387435 2.424908 0.000000 30 C 2.415750 2.415683 1.404085 1.402427 0.000000 31 C 3.722014 3.722910 2.455772 2.454989 1.428688 32 H 6.815568 6.163301 8.087533 7.545394 8.415892 33 H 5.747035 5.054958 6.860476 6.291169 7.104817 34 H 7.122529 6.606001 8.346557 7.910239 8.704717 35 H 6.333411 4.770153 7.280344 5.965159 7.130342 36 H 7.752872 6.431043 8.822284 7.682593 8.799950 37 H 6.562559 5.565759 7.663639 6.827067 7.787040 38 H 6.938767 5.327479 7.801056 6.404588 7.576165 39 H 8.897626 7.151725 9.796899 8.237199 9.510707 40 H 11.186805 10.316653 12.431984 11.653354 12.655182 41 H 11.288483 9.598381 12.236379 10.690844 11.972379 42 H 9.219327 8.624886 10.338515 9.811421 10.617667 43 H 2.918856 4.328852 4.255503 5.328689 5.306507 44 H 9.534444 8.177682 10.240030 8.985342 9.994694 45 H 1.083265 3.403331 2.126610 3.871581 3.388251 46 H 3.392833 1.081497 3.869321 2.141735 3.395734 47 H 2.143471 3.870701 1.082868 3.406932 2.158991 48 H 3.871424 2.146523 3.406910 1.082955 2.156987 31 32 33 34 35 31 C 0.000000 32 H 9.817684 0.000000 33 H 8.424910 3.240544 0.000000 34 H 10.065965 2.636149 1.771611 0.000000 35 H 8.374000 3.057957 4.307683 4.784370 0.000000 36 H 10.084829 2.488187 4.739122 4.544322 1.772865 37 H 9.098697 2.468617 4.861897 4.907346 1.770261 38 H 8.746639 4.057629 2.608450 3.469200 3.518289 39 H 10.666206 4.349416 4.567940 4.581241 3.573323 40 H 14.017120 4.514531 6.167754 4.662319 6.420882 41 H 13.126198 5.830496 6.629941 6.109535 5.550699 42 H 11.888478 4.961281 3.597784 2.555234 6.872520 43 H 6.640541 5.133384 4.704390 5.467418 5.971224 44 H 10.967586 7.054704 4.760559 5.201807 7.210945 45 H 4.580599 6.845726 5.908451 7.114781 6.804908 46 H 4.594109 5.611090 4.620541 6.137630 3.896931 47 H 2.679486 8.958463 7.721307 9.163572 8.303293 48 H 2.677982 8.075860 6.806688 8.448914 6.167473 36 37 38 39 40 36 H 0.000000 37 H 1.768846 0.000000 38 H 4.055212 4.843200 0.000000 39 H 3.227764 4.753069 2.489774 0.000000 40 H 4.907595 6.128405 6.134298 4.947630 0.000000 41 H 4.548202 6.310085 4.848027 2.485478 4.298799 42 H 6.440686 7.220344 4.519741 5.328377 4.747429 43 H 6.820530 5.580277 6.680905 8.408684 9.376142 44 H 7.416715 8.427919 3.719040 4.819499 7.379808 45 H 8.064367 6.792400 7.441444 9.386645 11.210677 46 H 5.600183 4.936216 4.465871 6.157428 9.585225 47 H 9.807792 8.585067 8.812781 10.843764 13.320762 48 H 7.925922 7.224939 6.516279 8.226546 12.007038 41 42 43 44 45 41 H 0.000000 42 H 6.217055 0.000000 43 H 10.524989 7.705515 0.000000 44 H 6.051805 4.171120 9.283824 0.000000 45 H 11.712501 9.228960 2.253265 9.968338 0.000000 46 H 8.598452 8.117782 4.809176 7.502671 4.299473 47 H 13.277685 11.122346 4.696678 11.126996 2.443951 48 H 10.649914 10.239929 6.349258 8.999901 4.954515 46 47 48 46 H 0.000000 47 H 4.952189 0.000000 48 H 2.469365 4.303015 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): 0.2677333 0.0619045 0.0587605 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 3072.4452717718 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.06D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.003093 -0.001423 -0.004913 Rot= 0.999999 -0.001055 -0.000090 -0.000386 Ang= -0.13 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1646 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1352 325. Error on total polarization charges = 0.01978 SCF Done: E(RB3LYP) = -1795.82232544 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 -0.000480201 0.001401866 0.000475120 2 9 0.000098000 0.000117136 -0.000322952 3 9 0.000569434 -0.000003363 0.000145763 4 8 -0.000066768 -0.000005506 -0.000256199 5 7 0.000266748 -0.002393217 -0.000901756 6 7 0.000663248 0.000612090 -0.000678976 7 7 0.000752775 0.001062026 0.001360085 8 7 0.000830819 0.000611713 0.000301978 9 7 0.002363827 -0.001666167 -0.000274594 10 6 -0.000144608 0.000679583 0.000223347 11 6 -0.000242970 -0.000749532 -0.000385422 12 6 -0.000389267 -0.000103376 0.000653897 13 6 -0.000128754 0.000385239 -0.000205602 14 6 0.000039635 -0.000071078 -0.000463141 15 6 0.000248084 -0.001122344 0.000540367 16 6 -0.000319394 -0.000088403 0.000647409 17 6 0.000075081 -0.000100784 0.000185240 18 6 -0.001229792 0.000298076 -0.000043496 19 6 0.001160461 -0.000048933 0.000734151 20 6 0.000254664 0.000126956 0.000056556 21 6 -0.000115791 0.000340895 0.000249501 22 6 0.000939958 -0.001089659 0.000032756 23 6 -0.000889154 0.000173740 -0.000928348 24 6 0.000225854 0.000457754 0.000120707 25 6 -0.001868030 -0.000004903 -0.001138837 26 6 -0.000180519 -0.000188029 0.000655527 27 6 -0.000067439 0.000251019 -0.000320314 28 6 0.000515785 -0.000250053 0.000203059 29 6 0.000088026 -0.000219503 -0.000406782 30 6 0.000783157 -0.001841061 0.000632743 31 6 -0.003460767 0.003709533 -0.000118716 32 1 -0.000234895 0.000407704 -0.000176512 33 1 -0.000037469 -0.000206386 -0.000341850 34 1 0.000044961 -0.000061393 0.000216465 35 1 0.000110760 0.000108812 -0.000081630 36 1 0.000276160 -0.000007642 0.000151432 37 1 -0.000075841 0.000150581 0.000201433 38 1 -0.000294814 -0.000565164 0.000105477 39 1 0.000173611 0.000034946 -0.000010413 40 1 -0.000157672 0.000000236 -0.000109644 41 1 -0.000122202 -0.000022511 -0.000064698 42 1 0.000098455 0.000056759 -0.000162705 43 1 0.000027556 -0.000156921 -0.000108417 44 1 0.000138983 -0.000019336 -0.000041407 45 1 -0.000161622 0.000136942 -0.000370689 46 1 -0.000038548 -0.000018485 0.000093840 47 1 0.000005286 -0.000042921 -0.000103130 48 1 -0.000044813 -0.000076933 0.000029377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709533 RMS 0.000716782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003830984 RMS 0.000397962 Search for a local minimum. Step number 28 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 17 18 19 20 22 21 23 25 24 27 28 DE= 2.60D-04 DEPred=-3.74D-06 R=-6.94D+01 Trust test=-6.94D+01 RLast= 1.79D-01 DXMaxT set to 9.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00000 0.00246 0.00286 0.00482 0.00603 Eigenvalues --- 0.00773 0.00900 0.01318 0.01491 0.01505 Eigenvalues --- 0.01714 0.01762 0.01840 0.02028 0.02051 Eigenvalues --- 0.02087 0.02112 0.02125 0.02145 0.02153 Eigenvalues --- 0.02165 0.02174 0.02185 0.02213 0.02228 Eigenvalues --- 0.02242 0.02281 0.02284 0.02311 0.02396 Eigenvalues --- 0.02439 0.02484 0.02593 0.02908 0.03716 Eigenvalues --- 0.04727 0.04814 0.05295 0.05487 0.05505 Eigenvalues --- 0.05566 0.05941 0.06088 0.06468 0.07355 Eigenvalues --- 0.07538 0.08517 0.09192 0.10215 0.11232 Eigenvalues --- 0.13506 0.15506 0.15676 0.15977 0.15997 Eigenvalues --- 0.16001 0.16005 0.16015 0.16017 0.16028 Eigenvalues --- 0.16044 0.16120 0.16286 0.17506 0.17650 Eigenvalues --- 0.18255 0.18631 0.19414 0.20234 0.22036 Eigenvalues --- 0.22494 0.22770 0.23153 0.23678 0.24013 Eigenvalues --- 0.24216 0.24523 0.24804 0.24904 0.24998 Eigenvalues --- 0.25114 0.25597 0.26007 0.26373 0.26592 Eigenvalues --- 0.26996 0.27408 0.28743 0.29775 0.31076 Eigenvalues --- 0.31750 0.32039 0.33632 0.34125 0.34565 Eigenvalues --- 0.34720 0.34914 0.35030 0.35176 0.35407 Eigenvalues --- 0.35563 0.35631 0.35697 0.35738 0.35789 Eigenvalues --- 0.35846 0.35936 0.36085 0.36271 0.36612 Eigenvalues --- 0.37028 0.38329 0.40132 0.41326 0.41514 Eigenvalues --- 0.42083 0.42907 0.43840 0.44800 0.45631 Eigenvalues --- 0.46213 0.46785 0.47028 0.47521 0.47614 Eigenvalues --- 0.48191 0.48942 0.49451 0.49901 0.51520 Eigenvalues --- 0.52386 0.53313 0.56288 0.60201 0.62399 Eigenvalues --- 0.64578 0.65772 1.47610 Eigenvalue 1 is 1.33D-06 Eigenvector: D92 D91 D90 D89 D14 1 0.45358 0.44805 0.43887 0.43334 -0.16159 D15 D13 D7 D6 D11 1 -0.15107 -0.14650 0.13304 0.12715 -0.11516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 RFO step: Lambda=-5.04351373D-04. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25674 0.42180 0.32146 Iteration 1 RMS(Cart)= 0.11150838 RMS(Int)= 0.00562962 Iteration 2 RMS(Cart)= 0.01008038 RMS(Int)= 0.00004322 Iteration 3 RMS(Cart)= 0.00008287 RMS(Int)= 0.00002220 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33291 0.00017 0.00040 0.01243 0.01283 3.34574 R2 3.25269 0.00017 0.00117 0.01024 0.01140 3.26409 R3 2.58130 -0.00029 -0.00096 0.00785 0.00690 2.58819 R4 2.56467 -0.00058 -0.00446 -0.01706 -0.02152 2.54315 R5 2.67995 -0.00025 -0.00110 -0.01228 -0.01338 2.66657 R6 1.84242 -0.00052 -0.00166 -0.00100 -0.00266 1.83976 R7 2.57186 0.00026 -0.00032 -0.00055 -0.00087 2.57099 R8 2.75898 -0.00027 -0.00257 -0.00599 -0.00856 2.75042 R9 2.54170 0.00055 0.00274 0.00711 0.00985 2.55155 R10 2.44933 0.00051 0.00132 -0.00865 -0.00732 2.44201 R11 2.61489 -0.00037 -0.00057 -0.00258 -0.00314 2.61174 R12 2.50111 0.00052 0.00076 0.00071 0.00146 2.50258 R13 2.50515 0.00043 -0.00058 -0.00820 -0.00878 2.49637 R14 2.56696 -0.00037 -0.00018 -0.00231 -0.00249 2.56447 R15 2.18492 0.00158 0.00220 -0.00181 0.00039 2.18531 R16 2.97098 -0.00009 0.00228 0.01052 0.01280 2.98379 R17 2.93744 -0.00037 -0.00096 0.00301 0.00204 2.93948 R18 2.92008 -0.00081 -0.00168 -0.00014 -0.00182 2.91826 R19 2.90918 0.00004 -0.00088 0.00130 0.00042 2.90960 R20 2.85644 0.00035 0.00114 -0.00200 -0.00086 2.85558 R21 2.06280 -0.00016 -0.00127 0.00400 0.00272 2.06553 R22 2.06056 -0.00013 -0.00035 0.00066 0.00030 2.06086 R23 2.05512 0.00018 -0.00010 0.00094 0.00083 2.05596 R24 2.63698 -0.00021 0.00005 -0.00406 -0.00401 2.63297 R25 2.64509 -0.00031 -0.00038 0.00096 0.00059 2.64567 R26 2.05813 0.00016 0.00005 -0.00146 -0.00141 2.05672 R27 2.06330 -0.00031 -0.00114 0.00128 0.00014 2.06344 R28 2.06373 -0.00010 -0.00030 0.00054 0.00024 2.06398 R29 2.61920 -0.00060 -0.00256 0.00098 -0.00158 2.61762 R30 2.63236 -0.00019 -0.00075 -0.00261 -0.00337 2.62900 R31 2.04304 0.00013 0.00014 0.00107 0.00121 2.04425 R32 2.59418 0.00007 -0.00011 -0.00253 -0.00264 2.59154 R33 2.78481 0.00004 0.00169 -0.00198 -0.00029 2.78452 R34 2.61441 0.00088 0.00337 0.00079 0.00416 2.61857 R35 2.04405 0.00002 0.00030 -0.00016 0.00013 2.04418 R36 2.61538 -0.00003 0.00044 0.00385 0.00429 2.61967 R37 2.04486 0.00010 0.00055 0.00017 0.00071 2.04557 R38 2.03938 -0.00020 -0.00072 0.00177 0.00105 2.04043 R39 2.03755 -0.00006 -0.00075 0.00171 0.00096 2.03850 R40 2.65596 0.00006 0.00070 -0.00723 -0.00653 2.64943 R41 2.65401 0.00012 0.00093 -0.00259 -0.00166 2.65235 R42 2.03949 0.00002 -0.00014 0.00045 0.00031 2.03980 R43 2.61776 0.00028 0.00102 0.00096 0.00198 2.61973 R44 2.04707 -0.00039 -0.00174 0.00351 0.00177 2.04885 R45 2.62187 -0.00016 -0.00060 0.00018 -0.00042 2.62146 R46 2.04373 -0.00002 -0.00037 0.00171 0.00134 2.04507 R47 2.65334 0.00023 0.00086 -0.00345 -0.00260 2.65074 R48 2.04632 -0.00009 -0.00055 0.00145 0.00090 2.04723 R49 2.65020 0.00017 0.00052 -0.00097 -0.00045 2.64975 R50 2.04649 -0.00005 -0.00034 0.00132 0.00098 2.04747 R51 2.69983 -0.00020 -0.00153 0.00554 0.00401 2.70384 A1 1.55853 -0.00007 -0.00050 -0.00313 -0.00371 1.55481 A2 1.89532 -0.00050 -0.00599 0.01428 0.00829 1.90361 A3 2.10177 0.00083 0.00190 -0.00713 -0.00524 2.09653 A4 1.90756 -0.00086 -0.00136 -0.00459 -0.00595 1.90161 A5 2.27380 0.00003 -0.00050 0.01147 0.01095 2.28475 A6 1.96799 -0.00049 -0.00175 0.00592 0.00412 1.97211 A7 1.79601 0.00072 0.00073 0.00473 0.00547 1.80148 A8 1.79822 0.00013 -0.00013 0.00668 0.00655 1.80477 A9 1.87167 0.00000 -0.00150 0.00763 0.00609 1.87776 A10 1.90395 0.00044 -0.00382 0.00494 0.00111 1.90507 A11 1.92577 -0.00036 0.00011 -0.00527 -0.00517 1.92060 A12 1.92116 -0.00039 0.00048 0.00259 0.00309 1.92425 A13 1.90835 0.00039 0.00014 -0.01223 -0.01208 1.89627 A14 1.93202 -0.00009 0.00436 0.00253 0.00691 1.93892 A15 1.94720 0.00049 0.00233 -0.00750 -0.00518 1.94202 A16 1.98355 -0.00017 -0.00215 0.00104 -0.00115 1.98240 A17 1.85785 -0.00039 -0.00520 0.00247 -0.00271 1.85514 A18 1.92354 -0.00030 -0.00298 -0.00131 -0.00431 1.91923 A19 1.88539 0.00017 0.00471 0.00678 0.01149 1.89687 A20 1.86048 0.00021 0.00372 -0.00055 0.00317 1.86365 A21 1.96433 -0.00033 -0.00486 0.00535 0.00049 1.96482 A22 1.88440 0.00033 0.00112 -0.00053 0.00061 1.88501 A23 1.87120 0.00004 0.00294 0.00436 0.00727 1.87847 A24 1.90180 -0.00031 -0.00799 -0.00861 -0.01659 1.88521 A25 1.94026 0.00026 0.00666 -0.00394 0.00268 1.94294 A26 1.90008 0.00002 0.00231 0.00370 0.00597 1.90606 A27 2.15361 -0.00019 -0.00020 0.00437 0.00416 2.15777 A28 2.10910 -0.00039 -0.00140 -0.00439 -0.00579 2.10330 A29 2.02046 0.00058 0.00156 -0.00002 0.00153 2.02199 A30 1.93316 -0.00002 0.00024 -0.01591 -0.01568 1.91748 A31 1.93247 0.00008 -0.00000 0.00220 0.00219 1.93467 A32 1.91715 -0.00036 -0.00440 0.00612 0.00171 1.91885 A33 1.89816 0.00005 0.00181 0.00330 0.00510 1.90326 A34 1.89377 0.00017 0.00236 0.00285 0.00520 1.89897 A35 1.88809 0.00008 0.00008 0.00185 0.00192 1.89001 A36 1.97571 0.00021 0.00113 -0.00221 -0.00113 1.97458 A37 2.09708 0.00025 0.00503 0.00365 0.00870 2.10578 A38 2.20943 -0.00045 -0.00581 -0.00134 -0.00713 2.20230 A39 2.08570 -0.00007 -0.00052 -0.00059 -0.00111 2.08459 A40 2.03003 0.00045 0.00215 -0.00047 0.00168 2.03171 A41 2.16746 -0.00037 -0.00163 0.00106 -0.00057 2.16688 A42 2.13631 -0.00006 -0.00002 -0.00182 -0.00184 2.13448 A43 2.06398 -0.00009 -0.00091 -0.01386 -0.01478 2.04920 A44 2.08286 0.00016 0.00093 0.01570 0.01663 2.09949 A45 1.99375 0.00058 0.00171 0.00084 0.00253 1.99628 A46 2.08190 -0.00006 0.00020 -0.00441 -0.00419 2.07771 A47 2.20753 -0.00051 -0.00193 0.00356 0.00166 2.20918 A48 2.04228 0.00007 0.00155 0.00258 0.00413 2.04641 A49 2.11083 0.00016 0.00319 -0.00022 0.00296 2.11379 A50 2.13008 -0.00023 -0.00473 -0.00236 -0.00710 2.12298 A51 2.06486 -0.00020 -0.00009 0.00515 0.00506 2.06992 A52 2.11764 0.00020 0.00200 0.00367 0.00567 2.12331 A53 2.10068 -0.00000 -0.00191 -0.00882 -0.01073 2.08995 A54 1.92522 0.00038 0.00060 -0.00105 -0.00044 1.92478 A55 2.14766 -0.00021 -0.00054 0.00138 0.00084 2.14850 A56 2.21028 -0.00017 -0.00006 -0.00043 -0.00049 2.20979 A57 1.92844 -0.00021 -0.00047 -0.00093 -0.00146 1.92698 A58 2.10094 0.00014 -0.00155 0.01027 0.00872 2.10965 A59 2.25373 0.00007 0.00164 -0.00891 -0.00727 2.24646 A60 2.06644 -0.00005 -0.00015 0.00375 0.00360 2.07004 A61 2.08175 0.00006 0.00152 0.00320 0.00472 2.08646 A62 2.13499 -0.00001 -0.00136 -0.00695 -0.00831 2.12668 A63 2.12300 -0.00023 0.00028 -0.00176 -0.00148 2.12153 A64 2.09424 -0.00008 -0.00143 -0.00269 -0.00411 2.09013 A65 2.06593 0.00032 0.00115 0.00445 0.00559 2.07152 A66 1.99773 -0.00037 0.00010 -0.00575 -0.00570 1.99203 A67 2.12807 0.00005 -0.00265 0.00498 0.00226 2.13033 A68 2.15735 0.00033 0.00252 0.00093 0.00339 2.16074 A69 2.11281 -0.00012 -0.00024 -0.00177 -0.00200 2.11081 A70 2.10291 -0.00011 0.00107 -0.00849 -0.00740 2.09551 A71 2.06746 0.00023 -0.00094 0.01020 0.00929 2.07675 A72 2.11287 -0.00013 -0.00056 -0.00589 -0.00645 2.10642 A73 2.07903 -0.00004 -0.00172 -0.00563 -0.00734 2.07168 A74 2.09129 0.00017 0.00227 0.01152 0.01379 2.10508 A75 2.09452 -0.00029 -0.00180 0.00282 0.00101 2.09554 A76 2.09550 0.00020 0.00163 0.00431 0.00595 2.10146 A77 2.09316 0.00009 0.00014 -0.00714 -0.00699 2.08617 A78 2.09379 -0.00009 -0.00074 0.00568 0.00494 2.09873 A79 2.09719 -0.00001 0.00000 0.00171 0.00172 2.09891 A80 2.09220 0.00010 0.00074 -0.00740 -0.00666 2.08555 A81 2.08644 0.00031 0.00213 -0.00526 -0.00314 2.08330 A82 2.09791 0.00024 -0.00181 0.00161 -0.00020 2.09771 A83 2.09883 -0.00055 -0.00032 0.00366 0.00334 2.10217 A84 3.16655 -0.00220 -0.01868 -0.00871 -0.02738 3.13917 A85 3.08151 0.00383 0.04050 0.02461 0.06512 3.14663 D1 0.02386 -0.00072 -0.00571 -0.01627 -0.02197 0.00189 D2 3.12113 -0.00047 0.00374 -0.01395 -0.01019 3.11094 D3 -0.02029 0.00076 0.00794 0.01313 0.02105 0.00076 D4 3.13344 0.00026 0.01655 -0.02045 -0.00406 3.12938 D5 -2.72829 0.00001 -0.04204 0.06916 0.02711 -2.70117 D6 -0.64807 -0.00021 -0.04438 0.07930 0.03493 -0.61314 D7 1.47793 -0.00026 -0.04138 0.08231 0.04093 1.51887 D8 3.13974 -0.00043 -0.00080 -0.02169 -0.02240 3.11734 D9 0.00863 -0.00065 -0.00984 0.00060 -0.00929 -0.00065 D10 -1.02739 0.00008 0.01276 -0.06139 -0.04861 -1.07600 D11 1.07230 -0.00028 0.00063 -0.06918 -0.06854 1.00376 D12 3.11699 -0.00007 0.00547 -0.06284 -0.05736 3.05963 D13 2.10123 0.00034 0.02395 -0.08912 -0.06517 2.03606 D14 -2.08226 -0.00002 0.01182 -0.09690 -0.08510 -2.16736 D15 -0.03758 0.00019 0.01666 -0.09057 -0.07392 -0.11150 D16 -0.00689 0.00022 0.01125 -0.01246 -0.00119 -0.00808 D17 3.14159 0.00026 0.00486 0.00239 0.00726 -3.13434 D18 -3.13663 -0.00002 0.00103 0.01291 0.01396 -3.12266 D19 0.01185 0.00001 -0.00536 0.02775 0.02242 0.03427 D20 -0.02043 0.00048 0.00180 0.01458 0.01642 -0.00401 D21 -3.11429 0.00019 -0.00860 0.01193 0.00337 -3.11091 D22 0.00440 0.00012 0.00458 -0.00426 0.00031 0.00471 D23 -3.13583 -0.00004 -0.00110 0.00322 0.00210 -3.13373 D24 -0.00784 0.00088 0.00553 0.01152 0.01704 0.00920 D25 -3.14078 0.00002 0.00388 -0.00865 -0.00476 3.13764 D26 0.00194 0.00030 -0.00731 0.01817 0.01089 0.01283 D27 3.13634 0.00026 -0.00063 0.00267 0.00207 3.13842 D28 0.00391 -0.00076 0.00094 -0.01882 -0.01789 -0.01398 D29 3.13670 0.00011 0.00258 0.00175 0.00433 3.14103 D30 -0.93562 0.00041 0.01801 0.03161 0.04964 -0.88598 D31 1.25221 0.00027 0.01419 0.02454 0.03875 1.29096 D32 -2.98847 0.00018 0.01423 0.02602 0.04026 -2.94821 D33 -3.00474 0.00009 0.02319 0.01979 0.04297 -2.96176 D34 -0.81691 -0.00005 0.01936 0.01272 0.03208 -0.78483 D35 1.22560 -0.00014 0.01940 0.01421 0.03359 1.25919 D36 1.15253 0.00020 0.01735 0.02292 0.04027 1.19280 D37 -2.94282 0.00006 0.01352 0.01585 0.02937 -2.91345 D38 -0.90031 -0.00003 0.01357 0.01733 0.03088 -0.86943 D39 1.12231 -0.00000 0.02882 -0.03581 -0.00699 1.11532 D40 -0.96733 -0.00001 0.03569 -0.03272 0.00299 -0.96433 D41 -3.06143 0.00001 0.03392 -0.02930 0.00463 -3.05680 D42 -3.11170 0.00004 0.02504 -0.02214 0.00288 -3.10881 D43 1.08185 0.00003 0.03191 -0.01905 0.01287 1.09472 D44 -1.01225 0.00005 0.03015 -0.01563 0.01450 -0.99775 D45 -0.99991 0.00021 0.02842 -0.03411 -0.00570 -1.00561 D46 -3.08954 0.00020 0.03529 -0.03102 0.00428 -3.08527 D47 1.09954 0.00022 0.03352 -0.02760 0.00591 1.10545 D48 -3.11147 -0.00005 0.01205 -0.00977 0.00231 -3.10916 D49 0.03687 -0.00004 0.01608 -0.00318 0.01293 0.04980 D50 1.11722 -0.00007 0.01373 -0.00858 0.00511 1.12232 D51 -2.01763 -0.00007 0.01776 -0.00199 0.01573 -2.00190 D52 -1.00215 0.00021 0.01019 -0.00539 0.00480 -0.99734 D53 2.14619 0.00022 0.01423 0.00120 0.01543 2.16162 D54 1.12204 0.00005 0.02331 -0.00058 0.02275 1.14479 D55 -0.98520 -0.00005 0.02087 0.00439 0.02528 -0.95992 D56 -3.06943 0.00002 0.02357 -0.00318 0.02041 -3.04902 D57 -1.09869 0.00013 0.02669 0.00479 0.03147 -1.06723 D58 3.07725 0.00003 0.02424 0.00976 0.03399 3.11124 D59 0.99302 0.00011 0.02694 0.00219 0.02912 1.02215 D60 -3.12496 -0.00005 0.02118 0.00230 0.02347 -3.10150 D61 1.05098 -0.00015 0.01874 0.00727 0.02599 1.07697 D62 -1.03325 -0.00008 0.02144 -0.00030 0.02112 -1.01212 D63 1.95667 -0.00052 -0.03371 0.01640 -0.01731 1.93935 D64 -1.23567 -0.00021 -0.02273 0.01906 -0.00365 -1.23932 D65 -2.12612 -0.00024 -0.03465 0.00610 -0.02856 -2.15468 D66 0.96473 0.00007 -0.02367 0.00876 -0.01490 0.94983 D67 -0.08431 -0.00008 -0.02852 0.01315 -0.01539 -0.09970 D68 3.00654 0.00023 -0.01754 0.01581 -0.00173 3.00481 D69 0.00568 0.00002 0.00244 0.00742 0.00989 0.01557 D70 -3.13898 0.00006 0.00505 0.00719 0.01227 -3.12671 D71 3.14084 0.00001 -0.00142 0.00112 -0.00031 3.14053 D72 -0.00382 0.00005 0.00119 0.00088 0.00207 -0.00175 D73 3.13751 -0.00002 -0.00308 -0.00851 -0.01156 3.12595 D74 0.00490 -0.00001 -0.00355 -0.01145 -0.01497 -0.01007 D75 0.00217 -0.00001 0.00067 -0.00241 -0.00175 0.00043 D76 -3.13044 0.00000 0.00019 -0.00536 -0.00515 -3.13559 D77 3.14148 -0.00001 0.00069 0.00035 0.00105 -3.14065 D78 0.00019 0.00000 0.00147 0.00076 0.00224 0.00243 D79 0.00287 -0.00005 -0.00184 0.00058 -0.00126 0.00161 D80 -3.13842 -0.00004 -0.00106 0.00099 -0.00007 -3.13849 D81 0.00026 -0.00002 -0.00174 0.00242 0.00068 0.00094 D82 -3.14078 0.00002 0.00032 -0.00181 -0.00151 3.14089 D83 3.13277 -0.00004 -0.00127 0.00525 0.00402 3.13679 D84 -0.00827 0.00001 0.00080 0.00102 0.00183 -0.00644 D85 0.01382 -0.00067 -0.00882 -0.00811 -0.01696 -0.00314 D86 -3.14128 -0.00011 -0.01852 0.02942 0.01081 -3.13047 D87 -3.12926 -0.00050 -0.00267 -0.01623 -0.01891 3.13502 D88 -0.00116 0.00006 -0.01238 0.02130 0.00886 0.00770 D89 -3.12331 0.00014 -0.13300 0.31816 0.18519 -2.93812 D90 0.02177 0.00004 -0.13645 0.32119 0.18475 0.20652 D91 0.01983 -0.00004 -0.13941 0.32664 0.18721 0.20704 D92 -3.11828 -0.00013 -0.14287 0.32967 0.18677 -2.93151 D93 -3.14009 -0.00004 -0.00157 0.00062 -0.00096 -3.14105 D94 -0.00013 0.00001 0.00067 -0.00063 0.00003 -0.00010 D95 0.00120 -0.00006 -0.00236 0.00020 -0.00215 -0.00096 D96 3.14116 0.00000 -0.00012 -0.00105 -0.00117 3.13999 D97 3.13860 0.00008 0.00330 -0.00207 0.00123 3.13983 D98 -0.00135 0.00002 0.00104 -0.00080 0.00024 -0.00111 D99 -0.00354 0.00003 0.00127 0.00213 0.00339 -0.00016 D100 3.13970 -0.00002 -0.00099 0.00339 0.00239 -3.14110 D101 -3.13931 -0.00006 -0.00975 0.02102 0.01129 -3.12803 D102 0.00534 -0.00008 -0.02013 0.04425 0.02411 0.02945 D103 -0.00115 0.00003 -0.00635 0.01803 0.01170 0.01055 D104 -3.13968 0.00001 -0.01673 0.04126 0.02453 -3.11516 D105 3.13952 0.00007 0.00865 -0.01867 -0.01002 3.12950 D106 -0.00138 0.00005 0.00493 -0.01516 -0.01024 -0.01162 D107 0.00130 -0.00002 0.00530 -0.01573 -0.01044 -0.00913 D108 -3.13960 -0.00004 0.00159 -0.01222 -0.01066 3.13293 D109 -0.00044 0.00005 0.00369 -0.00798 -0.00426 -0.00470 D110 -3.14052 -0.00004 -0.00146 0.00285 0.00144 -3.13908 D111 3.13816 0.00007 0.01382 -0.03078 -0.01698 3.12118 D112 -0.00192 -0.00002 0.00868 -0.01996 -0.01128 -0.01320 D113 0.00014 -0.00007 -0.00162 0.00340 0.00176 0.00190 D114 3.14136 0.00002 -0.00204 0.00617 0.00412 -3.13770 D115 3.14103 -0.00005 0.00214 -0.00013 0.00198 -3.14018 D116 -0.00094 0.00004 0.00171 0.00264 0.00434 0.00341 D117 0.00189 -0.00014 0.00014 -0.00475 -0.00461 -0.00272 D118 -3.13983 -0.00020 -0.00200 0.00002 -0.00199 3.14136 D119 -3.14121 -0.00005 0.00527 -0.01555 -0.01025 3.13173 D120 0.00025 -0.00011 0.00313 -0.01078 -0.00763 -0.00738 D121 -0.00174 0.00015 -0.00117 0.00702 0.00585 0.00410 D122 3.13998 0.00021 0.00098 0.00224 0.00322 -3.13998 D123 3.14022 0.00006 -0.00074 0.00426 0.00350 -3.13947 D124 -0.00124 0.00012 0.00140 -0.00053 0.00087 -0.00037 Item Value Threshold Converged? Maximum Force 0.003831 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.718729 0.001800 NO RMS Displacement 0.114758 0.001200 NO Predicted change in Energy=-2.159294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741006 -1.735238 2.582597 2 9 0 -3.571771 -1.117093 1.786658 3 9 0 -7.056664 -1.253445 -1.349167 4 8 0 -0.940592 0.266098 -1.319556 5 7 0 -2.089932 2.102090 0.669695 6 7 0 1.544284 -1.021405 0.248589 7 7 0 -1.694063 2.833531 -0.407000 8 7 0 -3.407226 3.853782 0.636669 9 7 0 8.658522 1.003448 -1.615789 10 6 0 -1.588626 -0.208265 -0.159299 11 6 0 -0.897283 -1.567064 0.251549 12 6 0 -1.431648 0.841168 0.978085 13 6 0 -3.078168 -0.483258 -0.460018 14 6 0 -0.812486 -2.534260 -0.943439 15 6 0 0.470674 -1.387238 0.867826 16 6 0 -3.989792 -0.924922 0.496631 17 6 0 -3.585210 -0.313416 -1.753904 18 6 0 2.654673 -0.981748 1.070533 19 6 0 -5.323785 -1.191064 0.235163 20 6 0 -4.915886 -0.567868 -2.070146 21 6 0 -3.120546 2.732161 1.272972 22 6 0 2.409148 -1.340051 2.371315 23 6 0 -5.765216 -1.003545 -1.064878 24 6 0 3.950822 -0.571088 0.502577 25 6 0 -2.518147 3.870030 -0.388459 26 6 0 5.148756 -0.739272 1.211327 27 6 0 3.999608 0.006494 -0.775707 28 6 0 6.359414 -0.333697 0.671275 29 6 0 5.207563 0.413245 -1.323212 30 6 0 6.399955 0.249430 -0.603838 31 6 0 7.647971 0.669253 -1.163681 32 1 0 -1.533105 -2.014589 1.019771 33 1 0 -0.367373 1.039791 1.109178 34 1 0 -1.845327 0.474022 1.914964 35 1 0 -0.150219 -2.125122 -1.704066 36 1 0 -1.799260 -2.698657 -1.381108 37 1 0 -0.418218 -3.498438 -0.615058 38 1 0 -1.042807 1.233056 -1.368140 39 1 0 -2.897530 0.023339 -2.518050 40 1 0 -5.989897 -1.529773 1.017289 41 1 0 -5.297135 -0.432404 -3.074158 42 1 0 -3.607560 2.351495 2.158277 43 1 0 3.097185 -1.381222 3.201116 44 1 0 -2.465228 4.657315 -1.125018 45 1 0 5.139864 -1.205371 2.190188 46 1 0 3.075983 0.128928 -1.326247 47 1 0 7.280167 -0.469951 1.225608 48 1 0 5.236705 0.861603 -2.309133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428958 0.000000 3 F 8.746117 4.690040 0.000000 4 O 4.696799 4.299405 6.302081 0.000000 5 N 5.137947 3.715722 6.324859 2.940912 0.000000 6 N 2.569515 5.343110 8.751170 3.208014 4.810518 7 N 5.978370 4.893399 6.807976 2.827046 1.360511 8 N 7.227144 5.104815 6.583745 4.773109 2.191980 9 N 9.370908 12.870641 15.878657 9.631949 11.043538 10 C 3.908559 2.923282 5.692770 1.411086 2.505250 11 C 2.854131 3.116395 6.371705 2.414690 3.880715 12 C 3.732661 3.011428 6.437726 2.418882 1.455460 13 C 5.040937 2.385989 4.148760 2.422720 2.989462 14 C 3.935061 4.132244 6.387086 2.828406 5.072456 15 C 1.770487 4.154346 7.848171 3.083801 4.332594 16 C 5.233385 1.369614 3.594524 3.743619 3.578018 17 C 6.288320 3.630655 3.619179 2.741988 3.734214 18 C 2.552686 6.268952 10.011935 4.493949 5.672919 19 C 6.525969 2.341402 2.348800 4.873690 4.635891 20 C 7.416954 4.121071 2.360669 4.130599 4.756198 21 C 6.048501 3.909505 6.184957 4.189852 1.350221 22 C 1.727284 6.013562 10.171092 5.236698 5.914860 23 C 7.494690 3.599355 1.345775 4.995382 5.114823 24 C 3.998080 7.650907 11.182992 5.286490 6.607913 25 C 7.132201 5.541900 6.911664 4.042765 2.104441 26 C 4.722350 8.747648 12.481698 6.670554 7.795211 27 C 4.993028 8.071799 11.142597 4.976821 6.600243 28 C 6.097866 10.024281 13.598503 7.590339 8.793436 29 C 6.310424 9.438746 12.376987 6.149917 7.750956 30 C 6.790875 10.344910 13.560780 7.375375 8.782506 31 C 8.217198 11.737893 14.830964 8.599433 10.012046 32 H 2.773453 2.355796 6.058129 3.320400 4.168891 33 H 3.331705 3.921644 7.486589 2.612648 2.070950 34 H 3.466364 2.351322 6.387232 3.365099 2.064251 35 H 4.395654 4.990821 6.970277 2.547640 5.221738 36 H 4.805423 3.959530 5.452518 3.087211 5.228523 37 H 3.831146 4.624278 7.046126 3.865349 5.984240 38 H 5.253673 4.676709 6.507652 0.973559 2.450400 39 H 6.507544 4.503964 4.504982 2.307580 3.890390 40 H 6.913571 2.570908 2.610453 5.846493 5.340503 41 H 8.375883 5.203193 2.597238 4.748263 5.543126 42 H 5.982597 3.488622 6.098695 4.853547 2.140391 43 H 2.461599 6.822421 11.127536 6.281224 6.741494 44 H 8.055501 6.560951 7.487898 4.652435 3.144999 45 H 4.447999 8.721423 12.699790 7.173247 8.094514 46 H 4.919989 7.445493 10.226535 4.018922 5.879101 47 H 6.797278 10.885684 14.587257 8.637158 9.732584 48 H 7.133296 9.913626 12.510870 6.284336 8.005737 6 7 8 9 10 6 N 0.000000 7 N 5.077128 0.000000 8 N 6.959562 2.250574 0.000000 9 N 7.628127 10.582363 12.600804 0.000000 10 C 3.262315 3.053686 4.521182 10.420828 0.000000 11 C 2.501800 4.520374 5.986125 10.070149 1.578951 12 C 3.585738 2.440662 3.618744 10.419504 1.555504 13 C 4.707312 3.594392 4.485634 11.886799 1.544276 14 C 3.043686 5.466089 7.073648 10.132494 2.574398 15 C 1.292256 4.911839 6.523789 8.883950 2.585668 16 C 5.540472 4.495875 4.816118 12.967682 2.590259 17 C 5.551841 3.910737 4.807500 12.315120 2.557375 18 C 1.382074 5.970843 7.766415 6.870483 4.485125 19 C 6.870178 5.457529 5.411550 14.273992 3.882385 20 C 6.878664 4.971490 5.399434 13.672602 3.853740 21 C 6.074476 2.206226 1.321022 12.250707 3.611687 22 C 2.314194 6.478748 7.988436 7.774552 4.864889 23 C 7.426594 5.632960 5.661183 14.573117 4.347004 24 C 2.461446 6.654584 8.587102 5.397137 5.590635 25 C 6.390252 1.324307 1.357060 11.603515 4.189154 26 C 3.741481 7.887210 9.727857 4.831989 6.895861 27 C 2.852083 6.367572 8.465082 4.837885 5.626228 28 C 4.882323 8.720809 10.626544 3.507780 7.992304 29 C 4.236555 7.370867 9.481193 3.513269 6.923089 30 C 5.091090 8.498791 10.521930 2.587221 8.014021 31 C 6.489055 9.619266 11.644736 1.156418 9.332393 32 H 3.324373 5.056269 6.172266 10.950981 2.157799 33 H 2.939996 2.697482 4.169235 9.428338 2.158272 34 H 4.062335 3.313862 3.936540 11.094023 2.198631 35 H 2.811120 5.352950 7.199613 9.348244 2.851256 36 H 4.080242 5.618279 7.042118 11.096210 2.781949 37 H 3.276124 6.462578 8.034683 10.181142 3.521763 38 H 3.793343 1.977231 4.059302 9.707205 1.958729 39 H 5.336243 3.715110 4.988420 11.632584 2.707503 40 H 7.590338 6.286590 5.983120 15.097235 4.743620 41 H 7.628407 5.546367 5.976067 14.104924 4.722254 42 H 6.447081 3.236429 2.147625 12.904169 3.999953 43 H 3.355352 7.330669 8.734358 7.734191 5.884305 44 H 7.085962 2.106284 2.153269 11.718764 5.037352 45 H 4.090458 8.352286 10.052920 5.634297 7.196311 46 H 2.479814 5.559967 7.730431 5.658036 4.820170 47 H 5.844572 9.701300 11.543911 3.484869 8.980086 48 H 4.870486 7.452661 9.609808 3.494235 7.235436 11 12 13 14 15 11 C 0.000000 12 C 2.571572 0.000000 13 C 2.537168 2.556026 0.000000 14 C 1.539693 3.933082 3.094126 0.000000 15 C 1.511106 2.932027 3.895462 2.498568 0.000000 16 C 3.167969 3.145627 1.393306 3.841750 4.499698 17 C 3.580283 3.665331 1.400028 3.643762 4.947399 18 C 3.691845 4.475443 5.954540 4.299718 2.230552 19 C 4.442473 4.453160 2.455008 4.852329 5.832196 20 C 4.747402 4.839112 2.444766 4.687649 6.190159 21 C 4.946669 2.552486 3.652940 6.162370 5.480005 22 C 3.934137 4.631472 6.233874 4.774166 2.453648 23 C 5.074180 5.133855 2.802995 5.185303 6.539793 24 C 4.955714 5.584940 7.095139 5.351085 3.593179 25 C 5.709536 3.495987 4.389746 6.650731 6.176583 26 C 6.177459 6.771552 8.398882 6.587974 4.735219 27 C 5.245082 5.768103 7.101720 5.444246 4.134859 28 C 7.372721 7.885118 9.506321 7.673717 5.985468 29 C 6.608377 7.039760 8.378673 6.713643 5.520915 30 C 7.568423 8.011657 9.507488 7.738448 6.324622 31 C 8.945689 9.330392 10.810804 9.049328 7.737555 32 H 1.093029 2.857863 2.630963 2.154888 2.105181 33 H 2.795000 1.090559 3.482882 4.145504 2.578962 34 H 2.798530 1.087966 2.841975 4.276329 3.150341 35 H 2.166556 4.199389 3.579980 1.088369 2.746745 36 H 2.181658 4.269811 2.718824 1.091926 3.454001 37 H 2.170419 4.732582 4.023765 1.092209 2.728780 38 H 3.238092 2.410299 2.813026 3.798170 3.762460 39 H 3.768427 3.878222 2.127150 3.656244 4.979827 40 H 5.149997 5.138145 3.428673 5.626636 6.463872 41 H 5.630850 5.743226 3.429305 5.391645 7.051139 42 H 5.131892 2.899747 3.895067 6.426794 5.681142 43 H 4.968929 5.512823 7.235000 5.813120 3.513238 44 H 6.564776 4.478204 5.219523 7.381279 7.009106 45 H 6.351086 6.988726 8.664934 6.856824 4.856238 46 H 4.599203 5.112335 6.244893 4.728562 3.728317 47 H 8.308016 8.813400 10.494599 8.628857 6.880306 48 H 7.076815 7.434591 8.623513 7.070341 6.153486 16 17 18 19 20 16 C 0.000000 17 C 2.366967 0.000000 18 C 6.669446 6.881879 0.000000 19 C 1.385184 2.783756 8.024803 0.000000 20 C 2.751996 1.391206 8.206615 2.422644 0.000000 21 C 3.838300 4.318962 6.869298 4.617684 5.028904 22 C 6.680809 7.348724 1.371385 8.023940 8.601103 23 C 2.365718 2.388191 8.686483 1.385688 1.386267 24 C 7.948496 7.870824 1.473505 9.299151 9.232411 25 C 5.093200 4.528166 7.240613 5.820240 5.317158 26 C 9.168332 9.233424 2.509794 10.527637 10.587467 27 C 8.143519 7.654324 2.488790 9.454188 9.027264 28 C 10.367551 10.236086 3.782126 11.722731 11.606145 29 C 9.470684 8.833255 3.767396 10.766227 10.198270 30 C 10.513657 10.066925 4.283276 11.841665 11.439681 31 C 11.863202 11.291518 5.714065 13.178923 12.657119 32 H 2.737949 3.846868 4.313562 3.957659 4.804560 33 H 4.166201 4.514741 3.636052 5.505147 5.777685 34 H 2.927019 4.136163 4.804407 4.206414 5.137603 35 H 4.585398 3.883803 4.107691 5.603469 5.026990 36 H 3.386808 3.002993 5.366176 4.160222 3.837759 37 H 4.540373 4.633700 4.314813 5.487390 5.561883 38 H 4.101093 3.000701 4.952155 5.174332 4.328612 39 H 3.343731 1.081770 6.686933 3.865446 2.150327 40 H 2.153451 3.865431 8.662088 1.081735 3.407494 41 H 3.834352 2.165160 8.983958 3.395273 1.082470 42 H 3.693518 4.733647 7.176995 4.381042 5.302260 43 H 7.599190 8.387302 2.212415 8.930049 9.625853 44 H 6.009610 5.134007 7.926718 6.650187 5.848208 45 H 9.289640 9.616567 2.734924 10.644731 10.939605 46 H 7.372832 6.689548 2.675006 8.645027 8.056604 47 H 11.302671 11.267582 4.656305 12.663357 12.633894 48 H 9.807763 8.917125 4.635404 11.054901 10.255516 21 22 23 24 25 21 C 0.000000 22 C 6.954624 0.000000 23 C 5.139583 8.873606 0.000000 24 C 7.842780 2.541701 9.851158 0.000000 25 C 2.101900 7.683720 5.895145 7.897154 0.000000 26 C 8.968612 3.035121 11.151938 1.402020 9.087705 27 C 7.894488 3.774453 9.821180 1.403563 7.586699 28 C 9.981541 4.416727 12.266603 2.426135 9.879547 29 C 9.026347 4.955270 11.066883 2.425246 8.515264 30 C 10.016302 5.225373 12.238214 2.809921 9.627444 31 C 11.231822 6.631649 13.517455 4.240728 10.686249 32 H 5.011558 4.221733 4.824804 5.694263 6.130429 33 H 3.235878 3.868554 6.167532 4.648624 3.857331 34 H 2.671616 4.647545 5.140836 6.056602 4.158283 35 H 6.424857 4.876006 5.761483 4.909463 6.578735 36 H 6.187384 5.799758 4.324605 6.413911 6.682051 37 H 7.048943 4.644466 5.917535 5.376522 7.665206 38 H 3.679644 5.702666 5.234071 5.629462 3.176481 39 H 4.664686 7.343402 3.374881 7.508491 4.413176 40 H 5.144184 8.509603 2.159356 10.000095 6.571686 41 H 5.800823 9.479652 2.140679 9.916500 5.783312 42 H 1.079748 7.062130 5.128401 8.271153 3.158898 43 H 7.700509 1.078730 9.842941 2.943999 8.484849 44 H 3.144203 8.482470 6.552776 8.435103 1.079415 45 H 9.196729 2.740028 11.382309 2.159669 9.542235 46 H 7.206228 4.034171 8.917264 2.144752 6.794820 47 H 10.882582 5.079029 13.255680 3.408452 10.837325 48 H 9.283000 5.894824 11.228054 3.407610 8.536823 26 27 28 29 30 26 C 0.000000 27 C 2.413506 0.000000 28 C 1.386304 2.788937 0.000000 29 C 2.784895 1.387214 2.421294 0.000000 30 C 2.416165 2.418723 1.402710 1.402189 0.000000 31 C 3.724336 3.728314 2.456288 2.458980 1.430811 32 H 6.805174 6.157875 8.077047 7.537941 8.408051 33 H 5.796825 4.867342 6.879527 6.114654 7.025370 34 H 7.133329 6.451477 8.337682 7.760975 8.624354 35 H 6.204775 4.756754 7.157288 5.940891 7.053636 36 H 7.670387 6.427381 8.738951 7.666998 8.747714 37 H 6.476100 5.641591 7.589896 6.888553 7.780368 38 H 6.991365 5.223158 7.836249 6.304065 7.546283 39 H 8.901266 7.113828 9.797462 8.201962 9.495185 40 H 11.168354 10.264754 12.411922 11.603292 12.621492 41 H 11.294963 9.586707 12.243902 10.683146 11.974527 42 H 9.333950 8.483884 10.428902 9.673881 10.592370 43 H 2.929216 4.307580 4.259054 5.305031 5.295752 44 H 9.620521 7.971591 10.296173 8.770584 9.914260 45 H 1.084203 3.400784 2.134060 3.868912 3.392765 46 H 3.389608 1.082205 3.871051 2.150460 3.403702 47 H 2.148406 3.872251 1.083345 3.401795 2.153870 48 H 3.868355 2.147793 3.401772 1.083473 2.153123 31 32 33 34 35 31 C 0.000000 32 H 9.811352 0.000000 33 H 8.339600 3.270499 0.000000 34 H 9.981927 2.663088 1.775875 0.000000 35 H 8.301345 3.056776 4.240068 4.767213 0.000000 36 H 10.031963 2.510579 4.714639 4.575161 1.775551 37 H 9.095825 2.473348 4.855008 4.921188 1.773065 38 H 8.711447 4.060752 2.575008 3.463949 3.490977 39 H 10.651719 4.304762 4.537802 4.578412 3.581364 40 H 13.985128 4.483085 6.182547 4.690254 6.470089 41 H 13.131617 5.781997 6.631004 6.134161 5.588666 42 H 11.855476 4.966110 3.649656 2.586421 6.849160 43 H 6.630653 5.157422 4.716001 5.433648 5.929573 44 H 10.871198 7.069885 4.741214 5.208235 7.189994 45 H 4.588382 6.822992 6.044749 7.189506 6.632959 46 H 4.606676 5.598406 4.314819 5.902866 3.953716 47 H 2.672408 8.949974 7.796008 9.200050 8.156790 48 H 2.676428 8.073685 6.566756 8.255203 6.189150 36 37 38 39 40 36 H 0.000000 37 H 1.770243 0.000000 38 H 4.003843 4.831592 0.000000 39 H 3.147713 4.708638 2.495137 0.000000 40 H 4.967900 6.130564 6.147943 4.947071 0.000000 41 H 4.498606 6.265107 4.876840 2.505008 4.292327 42 H 6.426603 7.216995 4.501608 5.271858 4.694851 43 H 6.834295 5.603914 6.697170 8.403466 9.346990 44 H 7.390496 8.424169 3.715904 4.858103 7.435915 45 H 7.945785 6.634745 7.538769 9.395580 11.196094 46 H 5.636155 5.086552 4.264421 6.092158 9.509660 47 H 9.705570 8.474958 8.882548 10.855589 13.313948 48 H 7.939867 7.338801 6.360480 8.179981 11.950747 41 42 43 44 45 41 H 0.000000 42 H 6.163046 0.000000 43 H 10.523494 7.744307 0.000000 44 H 6.141994 4.171541 9.280076 0.000000 45 H 11.715023 9.442973 2.285922 10.158696 0.000000 46 H 8.572012 7.858209 4.772633 7.159037 4.290137 47 H 13.292025 11.285966 4.714911 11.259975 2.460112 48 H 10.640559 10.019907 6.322235 8.667718 4.952337 46 47 48 46 H 0.000000 47 H 4.954371 0.000000 48 H 2.484270 4.294551 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): 0.2676714 0.0623757 0.0588501 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 3074.8705044910 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.83D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.003712 0.001734 0.007948 Rot= 0.999988 0.004953 0.000219 -0.000462 Ang= 0.57 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3415 3205. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3711 2024. Error on total polarization charges = 0.01978 SCF Done: E(RB3LYP) = -1795.82201152 A.U. after 15 cycles NFock= 15 Conv=0.94D-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 0.001693449 0.000337890 -0.002014957 2 9 -0.000768415 0.000405601 -0.002168660 3 9 -0.006194757 -0.001192698 -0.001499678 4 8 0.003345679 0.000187627 -0.002820663 5 7 -0.002873571 0.002681158 -0.000399173 6 7 0.002371886 0.001251408 -0.003058913 7 7 0.000247392 0.000169401 -0.001766730 8 7 -0.002980819 0.003386908 -0.001142370 9 7 0.000634570 0.000444686 -0.000253017 10 6 -0.002630554 -0.002310630 0.003269791 11 6 -0.001098616 0.000887527 0.000769808 12 6 0.000959607 -0.002731794 0.000553462 13 6 0.000058367 0.000823444 -0.000791884 14 6 -0.000227935 0.000584718 0.000733240 15 6 -0.002290643 -0.000799304 0.003936813 16 6 0.000024565 -0.000699532 0.002817745 17 6 0.001373702 0.000351516 0.001486862 18 6 -0.000252467 -0.000729237 -0.000368205 19 6 -0.000824878 -0.000160030 0.000096795 20 6 -0.002480425 -0.000099011 -0.000904321 21 6 0.003312505 -0.003976365 0.001650207 22 6 -0.001123097 0.000064305 0.000716514 23 6 0.008799487 0.001727235 0.001709743 24 6 -0.001776230 -0.000010330 0.000129086 25 6 0.001511516 -0.001014834 0.001038542 26 6 0.001654113 -0.000714656 0.001569479 27 6 0.000618833 -0.000145393 0.000210338 28 6 0.001812286 -0.000476070 0.001511511 29 6 -0.000302383 0.001320976 -0.002882668 30 6 -0.000077285 0.000257007 -0.000081202 31 6 -0.002349543 -0.001154406 0.000784482 32 1 0.000556664 0.000468529 -0.001125093 33 1 -0.000468399 0.000471244 0.000949713 34 1 0.000190547 0.000214191 -0.000188228 35 1 0.000048656 -0.000775969 -0.001072075 36 1 0.000446021 0.000004465 0.000163827 37 1 0.000027889 0.000331356 0.000083058 38 1 -0.000497847 0.000501759 0.000354623 39 1 -0.001416903 -0.000405688 -0.000876607 40 1 0.000158567 -0.000051208 0.000254935 41 1 0.000612982 0.000138029 -0.000293529 42 1 0.000352278 0.000014232 -0.000496224 43 1 -0.000756965 -0.000101518 0.000212416 44 1 0.000013126 -0.000293445 0.000002779 45 1 0.000675949 0.000704251 -0.000758775 46 1 0.001070034 0.000545170 -0.000625296 47 1 -0.000646033 -0.000266734 0.000425548 48 1 -0.000532907 -0.000165780 0.000156950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008799487 RMS 0.001618329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006483011 RMS 0.000875128 Search for a local minimum. Step number 29 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 17 18 19 20 21 24 27 28 29 DE= 3.14D-04 DEPred=-2.16D-04 R=-1.45D+00 Trust test=-1.45D+00 RLast= 4.57D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00001 0.00258 0.00352 0.00462 0.00584 Eigenvalues --- 0.00757 0.00904 0.01320 0.01467 0.01519 Eigenvalues --- 0.01729 0.01765 0.01842 0.02034 0.02051 Eigenvalues --- 0.02110 0.02112 0.02123 0.02145 0.02154 Eigenvalues --- 0.02166 0.02174 0.02186 0.02215 0.02229 Eigenvalues --- 0.02242 0.02281 0.02284 0.02311 0.02400 Eigenvalues --- 0.02442 0.02481 0.02539 0.02840 0.03843 Eigenvalues --- 0.04720 0.04810 0.05397 0.05498 0.05586 Eigenvalues --- 0.05662 0.06111 0.06132 0.06496 0.07359 Eigenvalues --- 0.07533 0.08634 0.09495 0.10382 0.12858 Eigenvalues --- 0.14275 0.15603 0.15672 0.15972 0.15997 Eigenvalues --- 0.16001 0.16005 0.16006 0.16016 0.16029 Eigenvalues --- 0.16065 0.16149 0.16252 0.17441 0.17662 Eigenvalues --- 0.18215 0.19235 0.19656 0.20223 0.22076 Eigenvalues --- 0.22337 0.22535 0.23150 0.23576 0.23921 Eigenvalues --- 0.24213 0.24470 0.24782 0.24897 0.25017 Eigenvalues --- 0.25149 0.25594 0.25768 0.26059 0.26624 Eigenvalues --- 0.26777 0.27416 0.28707 0.29018 0.30564 Eigenvalues --- 0.31312 0.32158 0.33592 0.33887 0.34565 Eigenvalues --- 0.34701 0.34827 0.34993 0.35228 0.35482 Eigenvalues --- 0.35579 0.35637 0.35696 0.35735 0.35790 Eigenvalues --- 0.35869 0.35896 0.36086 0.36190 0.36876 Eigenvalues --- 0.37109 0.38435 0.40319 0.41364 0.41769 Eigenvalues --- 0.42212 0.42887 0.43648 0.44804 0.45555 Eigenvalues --- 0.46333 0.46600 0.47039 0.47519 0.47656 Eigenvalues --- 0.48074 0.48809 0.49210 0.50580 0.51593 Eigenvalues --- 0.52358 0.53259 0.56250 0.58621 0.62397 Eigenvalues --- 0.63634 0.67615 1.46809 Eigenvalue 1 is 6.59D-06 Eigenvector: D92 D91 D90 D89 D15 1 -0.50057 -0.49698 -0.47305 -0.46945 -0.06605 D14 D13 D86 D102 D104 1 -0.06528 -0.06290 -0.05184 -0.04739 -0.04383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 RFO step: Lambda=-1.03825953D-03. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36058 0.26127 0.00036 0.37779 Iteration 1 RMS(Cart)= 0.12159152 RMS(Int)= 0.01402753 Iteration 2 RMS(Cart)= 0.05814784 RMS(Int)= 0.00156291 Iteration 3 RMS(Cart)= 0.00268525 RMS(Int)= 0.00002272 Iteration 4 RMS(Cart)= 0.00000511 RMS(Int)= 0.00002259 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34574 -0.00198 -0.00704 0.00000 -0.00702 3.33872 R2 3.26409 -0.00209 -0.00665 0.00000 -0.00667 3.25743 R3 2.58819 -0.00233 -0.00484 0.00000 -0.00484 2.58335 R4 2.54315 0.00648 0.00950 0.00000 0.00950 2.55265 R5 2.66657 0.00357 0.00708 0.00000 0.00708 2.67365 R6 1.83976 0.00053 0.00022 0.00000 0.00022 1.83998 R7 2.57099 0.00045 0.00009 0.00000 0.00008 2.57108 R8 2.75042 0.00127 0.00298 0.00000 0.00298 2.75341 R9 2.55155 -0.00235 -0.00380 0.00000 -0.00380 2.54775 R10 2.44201 0.00402 0.00543 0.00000 0.00546 2.44747 R11 2.61174 0.00102 0.00203 0.00000 0.00203 2.61377 R12 2.50258 -0.00036 -0.00050 0.00000 -0.00050 2.50207 R13 2.49637 0.00306 0.00488 0.00000 0.00488 2.50125 R14 2.56447 0.00102 0.00183 0.00000 0.00183 2.56630 R15 2.18531 0.00078 0.00166 0.00000 0.00166 2.18697 R16 2.98379 -0.00174 -0.00600 0.00000 -0.00600 2.97778 R17 2.93948 -0.00057 -0.00189 0.00000 -0.00189 2.93759 R18 2.91826 0.00052 0.00042 0.00000 0.00042 2.91868 R19 2.90960 -0.00001 -0.00098 0.00000 -0.00098 2.90862 R20 2.85558 0.00028 0.00121 0.00000 0.00121 2.85679 R21 2.06553 -0.00131 -0.00295 0.00000 -0.00295 2.06257 R22 2.06086 -0.00026 -0.00047 0.00000 -0.00047 2.06039 R23 2.05596 -0.00031 -0.00076 0.00000 -0.00076 2.05520 R24 2.63297 0.00097 0.00245 0.00000 0.00245 2.63542 R25 2.64567 0.00040 -0.00025 0.00000 -0.00025 2.64542 R26 2.05672 0.00049 0.00097 0.00000 0.00097 2.05769 R27 2.06344 -0.00047 -0.00098 0.00000 -0.00098 2.06246 R28 2.06398 -0.00026 -0.00038 0.00000 -0.00038 2.06360 R29 2.61762 -0.00037 -0.00100 0.00000 -0.00100 2.61662 R30 2.62900 0.00039 0.00128 0.00000 0.00128 2.63028 R31 2.04425 -0.00041 -0.00073 0.00000 -0.00073 2.04352 R32 2.59154 0.00073 0.00151 0.00000 0.00148 2.59303 R33 2.78452 0.00070 0.00159 0.00000 0.00159 2.78611 R34 2.61857 -0.00019 -0.00002 0.00000 -0.00002 2.61855 R35 2.04418 0.00010 0.00019 0.00000 0.00019 2.04437 R36 2.61967 -0.00085 -0.00205 0.00000 -0.00205 2.61761 R37 2.04557 0.00007 0.00003 0.00000 0.00003 2.04560 R38 2.04043 -0.00057 -0.00126 0.00000 -0.00126 2.03916 R39 2.03850 -0.00031 -0.00132 0.00000 -0.00132 2.03718 R40 2.64943 0.00249 0.00489 0.00000 0.00489 2.65432 R41 2.65235 0.00154 0.00197 0.00000 0.00198 2.65433 R42 2.03980 -0.00021 -0.00036 0.00000 -0.00036 2.03944 R43 2.61973 -0.00061 -0.00038 0.00000 -0.00039 2.61934 R44 2.04885 -0.00099 -0.00257 0.00000 -0.00257 2.04628 R45 2.62146 -0.00055 -0.00025 0.00000 -0.00024 2.62121 R46 2.04507 -0.00053 -0.00123 0.00000 -0.00123 2.04385 R47 2.65074 0.00133 0.00237 0.00000 0.00236 2.65310 R48 2.04723 -0.00030 -0.00109 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0.00502 0.00000 0.00502 2.09497 A54 1.92478 0.00025 0.00049 0.00000 0.00053 1.92531 A55 2.14850 -0.00033 -0.00095 0.00000 -0.00094 2.14756 A56 2.20979 0.00009 0.00051 0.00000 0.00052 2.21031 A57 1.92698 0.00059 0.00105 0.00000 0.00113 1.92811 A58 2.10965 -0.00103 -0.00771 0.00000 -0.00755 2.10210 A59 2.24646 0.00044 0.00618 0.00000 0.00634 2.25281 A60 2.07004 -0.00044 -0.00210 0.00000 -0.00210 2.06795 A61 2.08646 -0.00078 -0.00163 0.00000 -0.00163 2.08483 A62 2.12668 0.00122 0.00373 0.00000 0.00373 2.13041 A63 2.12153 -0.00041 0.00158 0.00000 0.00158 2.12311 A64 2.09013 0.00088 0.00142 0.00000 0.00142 2.09155 A65 2.07152 -0.00047 -0.00300 0.00000 -0.00299 2.06853 A66 1.99203 0.00114 0.00414 0.00000 0.00418 1.99621 A67 2.13033 -0.00072 -0.00387 0.00000 -0.00384 2.12649 A68 2.16074 -0.00042 -0.00029 0.00000 -0.00027 2.16048 A69 2.11081 0.00008 0.00116 0.00000 0.00121 2.11202 A70 2.09551 0.00068 0.00636 0.00000 0.00642 2.10193 A71 2.07675 -0.00075 -0.00758 0.00000 -0.00753 2.06923 A72 2.10642 0.00080 0.00396 0.00000 0.00398 2.11040 A73 2.07168 0.00086 0.00312 0.00000 0.00312 2.07480 A74 2.10508 -0.00167 -0.00709 0.00000 -0.00710 2.09798 A75 2.09554 -0.00078 -0.00199 0.00000 -0.00198 2.09355 A76 2.10146 -0.00039 -0.00274 0.00000 -0.00272 2.09874 A77 2.08617 0.00117 0.00471 0.00000 0.00472 2.09089 A78 2.09873 -0.00119 -0.00381 0.00000 -0.00380 2.09493 A79 2.09891 0.00005 -0.00113 0.00000 -0.00113 2.09777 A80 2.08555 0.00114 0.00494 0.00000 0.00493 2.09048 A81 2.08330 0.00156 0.00363 0.00000 0.00363 2.08693 A82 2.09771 -0.00053 -0.00134 0.00000 -0.00133 2.09638 A83 2.10217 -0.00104 -0.00229 0.00000 -0.00229 2.09988 A84 3.13917 0.00010 0.00818 0.00000 0.00818 3.14735 A85 3.14663 -0.00039 -0.02351 0.00000 -0.02351 3.12312 D1 0.00189 0.00025 0.01441 0.00000 0.01442 0.01631 D2 3.11094 0.00020 0.01361 0.00000 0.01359 3.12452 D3 0.00076 -0.00030 -0.01153 0.00000 -0.01154 -0.01078 D4 3.12938 -0.00011 0.01906 0.00000 0.01920 -3.13460 D5 -2.70117 0.00056 -0.04424 0.00000 -0.04423 -2.74541 D6 -0.61314 -0.00015 -0.05180 0.00000 -0.05181 -0.66495 D7 1.51887 -0.00073 -0.05289 0.00000 -0.05289 1.46598 D8 3.11734 0.00009 0.01273 0.00000 0.01269 3.13003 D9 -0.00065 0.00010 0.00015 0.00000 0.00016 -0.00049 D10 -1.07600 0.00003 0.03682 0.00000 0.03682 -1.03918 D11 1.00376 0.00058 0.03939 0.00000 0.03940 1.04316 D12 3.05963 0.00010 0.03614 0.00000 0.03615 3.09577 D13 2.03606 0.00007 0.05260 0.00000 0.05260 2.08865 D14 -2.16736 0.00062 0.05518 0.00000 0.05517 -2.11219 D15 -0.11150 0.00014 0.05193 0.00000 0.05192 -0.05958 D16 -0.00808 0.00020 0.01061 0.00000 0.01060 0.00252 D17 -3.13434 -0.00009 -0.00121 0.00000 -0.00122 -3.13556 D18 -3.12266 0.00017 -0.00382 0.00000 -0.00385 -3.12651 D19 0.03427 -0.00012 -0.01565 0.00000 -0.01567 0.01860 D20 -0.00401 -0.00012 -0.01305 0.00000 -0.01307 -0.01708 D21 -3.11091 -0.00002 -0.01211 0.00000 -0.01214 -3.12305 D22 0.00471 -0.00012 0.00396 0.00000 0.00396 0.00868 D23 -3.13373 0.00000 -0.00263 0.00000 -0.00259 -3.13632 D24 0.00920 -0.00036 -0.01089 0.00000 -0.01089 -0.00169 D25 3.13764 0.00019 0.00667 0.00000 0.00669 -3.13886 D26 0.01283 -0.00041 -0.01612 0.00000 -0.01614 -0.00331 D27 3.13842 -0.00012 -0.00378 0.00000 -0.00381 3.13461 D28 -0.01398 0.00050 0.01714 0.00000 0.01714 0.00316 D29 3.14103 -0.00006 -0.00082 0.00000 -0.00080 3.14023 D30 -0.88598 -0.00053 -0.02090 0.00000 -0.02090 -0.90688 D31 1.29096 -0.00029 -0.01765 0.00000 -0.01765 1.27331 D32 -2.94821 -0.00039 -0.01807 0.00000 -0.01808 -2.96629 D33 -2.96176 -0.00032 -0.01169 0.00000 -0.01169 -2.97345 D34 -0.78483 -0.00009 -0.00844 0.00000 -0.00843 -0.79326 D35 1.25919 -0.00019 -0.00886 0.00000 -0.00886 1.25033 D36 1.19280 0.00034 -0.01522 0.00000 -0.01522 1.17758 D37 -2.91345 0.00058 -0.01197 0.00000 -0.01196 -2.92541 D38 -0.86943 0.00047 -0.01239 0.00000 -0.01239 -0.88182 D39 1.11532 0.00054 0.02690 0.00000 0.02689 1.14221 D40 -0.96433 0.00054 0.02687 0.00000 0.02688 -0.93745 D41 -3.05680 0.00029 0.02432 0.00000 0.02432 -3.03248 D42 -3.10881 -0.00031 0.01693 0.00000 0.01692 -3.09189 D43 1.09472 -0.00031 0.01690 0.00000 0.01691 1.11163 D44 -0.99775 -0.00056 0.01435 0.00000 0.01435 -0.98340 D45 -1.00561 0.00025 0.02563 0.00000 0.02562 -0.97999 D46 -3.08527 0.00025 0.02560 0.00000 0.02561 -3.05966 D47 1.10545 0.00000 0.02305 0.00000 0.02305 1.12850 D48 -3.10916 0.00009 0.00741 0.00000 0.00741 -3.10175 D49 0.04980 -0.00004 0.00341 0.00000 0.00341 0.05321 D50 1.12232 -0.00008 0.00691 0.00000 0.00691 1.12924 D51 -2.00190 -0.00021 0.00291 0.00000 0.00291 -1.99898 D52 -0.99734 0.00029 0.00414 0.00000 0.00414 -0.99320 D53 2.16162 0.00016 0.00013 0.00000 0.00014 2.16176 D54 1.14479 -0.00004 0.00813 0.00000 0.00812 1.15291 D55 -0.95992 -0.00028 0.00460 0.00000 0.00460 -0.95533 D56 -3.04902 0.00007 0.00994 0.00000 0.00994 -3.03908 D57 -1.06723 0.00005 0.00572 0.00000 0.00572 -1.06151 D58 3.11124 -0.00019 0.00219 0.00000 0.00219 3.11343 D59 1.02215 0.00016 0.00753 0.00000 0.00753 1.02968 D60 -3.10150 -0.00001 0.00624 0.00000 0.00624 -3.09526 D61 1.07697 -0.00026 0.00271 0.00000 0.00271 1.07969 D62 -1.01212 0.00010 0.00805 0.00000 0.00806 -1.00407 D63 1.93935 -0.00036 -0.01102 0.00000 -0.01102 1.92834 D64 -1.23932 -0.00044 -0.01195 0.00000 -0.01195 -1.25127 D65 -2.15468 0.00034 -0.00512 0.00000 -0.00512 -2.15981 D66 0.94983 0.00026 -0.00606 0.00000 -0.00606 0.94377 D67 -0.09970 -0.00000 -0.00860 0.00000 -0.00860 -0.10830 D68 3.00481 -0.00008 -0.00953 0.00000 -0.00954 2.99527 D69 0.01557 -0.00005 -0.00442 0.00000 -0.00443 0.01114 D70 -3.12671 -0.00012 -0.00409 0.00000 -0.00409 -3.13080 D71 3.14053 0.00009 -0.00058 0.00000 -0.00058 3.13995 D72 -0.00175 0.00002 -0.00024 0.00000 -0.00025 -0.00200 D73 3.12595 0.00012 0.00517 0.00000 0.00517 3.13111 D74 -0.01007 0.00021 0.00674 0.00000 0.00673 -0.00333 D75 0.00043 0.00001 0.00148 0.00000 0.00148 0.00191 D76 -3.13559 0.00010 0.00305 0.00000 0.00305 -3.13254 D77 -3.14065 -0.00009 -0.00033 0.00000 -0.00034 -3.14099 D78 0.00243 -0.00008 -0.00034 0.00000 -0.00035 0.00208 D79 0.00161 -0.00002 -0.00066 0.00000 -0.00066 0.00095 D80 -3.13849 -0.00001 -0.00067 0.00000 -0.00067 -3.13917 D81 0.00094 -0.00004 -0.00176 0.00000 -0.00176 -0.00082 D82 3.14089 0.00006 0.00118 0.00000 0.00118 -3.14111 D83 3.13679 -0.00012 -0.00328 0.00000 -0.00329 3.13350 D84 -0.00644 -0.00002 -0.00035 0.00000 -0.00035 -0.00679 D85 -0.00314 0.00030 0.00706 0.00000 0.00708 0.00393 D86 -3.13047 0.00010 -0.02700 0.00000 -0.02693 3.12579 D87 3.13502 0.00018 0.01419 0.00000 0.01420 -3.13397 D88 0.00770 -0.00003 -0.01987 0.00000 -0.01981 -0.01211 D89 -2.93812 -0.00014 -0.28043 0.00000 -0.28044 3.06462 D90 0.20652 -0.00015 -0.28278 0.00000 -0.28279 -0.07627 D91 0.20704 -0.00001 -0.28788 0.00000 -0.28787 -0.08083 D92 -2.93151 -0.00002 -0.29022 0.00000 -0.29021 3.06147 D93 -3.14105 -0.00002 -0.00052 0.00000 -0.00052 -3.14157 D94 -0.00010 -0.00001 0.00039 0.00000 0.00039 0.00029 D95 -0.00096 -0.00003 -0.00051 0.00000 -0.00051 -0.00147 D96 3.13999 -0.00002 0.00041 0.00000 0.00040 3.14039 D97 3.13983 0.00005 0.00169 0.00000 0.00169 3.14152 D98 -0.00111 0.00004 0.00077 0.00000 0.00077 -0.00034 D99 -0.00016 -0.00004 -0.00119 0.00000 -0.00119 -0.00135 D100 -3.14110 -0.00005 -0.00212 0.00000 -0.00212 3.13997 D101 -3.12803 -0.00005 -0.01799 0.00000 -0.01801 3.13715 D102 0.02945 -0.00013 -0.03804 0.00000 -0.03800 -0.00855 D103 0.01055 -0.00004 -0.01567 0.00000 -0.01568 -0.00513 D104 -3.11516 -0.00012 -0.03572 0.00000 -0.03568 3.13235 D105 3.12950 0.00005 0.01585 0.00000 0.01587 -3.13782 D106 -0.01162 0.00007 0.01197 0.00000 0.01198 0.00036 D107 -0.00913 0.00004 0.01358 0.00000 0.01359 0.00445 D108 3.13293 0.00006 0.00969 0.00000 0.00970 -3.14056 D109 -0.00470 0.00000 0.00699 0.00000 0.00698 0.00228 D110 -3.13908 -0.00001 -0.00244 0.00000 -0.00247 -3.14155 D111 3.12118 0.00009 0.02669 0.00000 0.02673 -3.13527 D112 -0.01320 0.00007 0.01725 0.00000 0.01728 0.00408 D113 0.00190 -0.00000 -0.00285 0.00000 -0.00284 -0.00094 D114 -3.13770 -0.00002 -0.00538 0.00000 -0.00538 3.14010 D115 -3.14018 -0.00002 0.00109 0.00000 0.00110 -3.13908 D116 0.00341 -0.00004 -0.00144 0.00000 -0.00143 0.00197 D117 -0.00272 0.00003 0.00404 0.00000 0.00405 0.00133 D118 3.14136 0.00002 0.00003 0.00000 0.00003 3.14139 D119 3.13173 0.00004 0.01342 0.00000 0.01342 -3.13803 D120 -0.00738 0.00003 0.00941 0.00000 0.00941 0.00203 D121 0.00410 -0.00003 -0.00610 0.00000 -0.00610 -0.00199 D122 -3.13998 -0.00002 -0.00207 0.00000 -0.00207 3.14113 D123 -3.13947 -0.00002 -0.00358 0.00000 -0.00358 3.14014 D124 -0.00037 -0.00000 0.00044 0.00000 0.00044 0.00008 Item Value Threshold Converged? Maximum Force 0.006483 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 1.127922 0.001800 NO RMS Displacement 0.174841 0.001200 NO Predicted change in Energy=-4.091812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749671 -1.770258 2.538658 2 9 0 -3.586943 -1.152228 1.750152 3 9 0 -7.057010 -1.176407 -1.405386 4 8 0 -0.922654 0.310799 -1.294613 5 7 0 -2.117385 2.073358 0.745516 6 7 0 1.553244 -1.024836 0.214505 7 7 0 -1.774986 2.824160 -0.336229 8 7 0 -3.448987 3.814634 0.803132 9 7 0 8.687231 0.940579 -1.638007 10 6 0 -1.586421 -0.200133 -0.154385 11 6 0 -0.892921 -1.565005 0.218770 12 6 0 -1.434741 0.814362 1.013640 13 6 0 -3.074924 -0.459980 -0.474240 14 6 0 -0.813063 -2.508990 -0.994317 15 6 0 0.478056 -1.397022 0.833251 16 6 0 -3.995557 -0.921496 0.466162 17 6 0 -3.574112 -0.251335 -1.765359 18 6 0 2.661030 -0.986119 1.041798 19 6 0 -5.329417 -1.170243 0.190092 20 6 0 -4.905603 -0.485541 -2.096450 21 6 0 -3.117282 2.686333 1.410454 22 6 0 2.410904 -1.355601 2.339400 23 6 0 -5.760546 -0.942351 -1.106942 24 6 0 3.961785 -0.573551 0.483649 25 6 0 -2.600368 3.856358 -0.256278 26 6 0 5.099088 -0.428101 1.295012 27 6 0 4.081771 -0.315259 -0.891785 28 6 0 6.316886 -0.044531 0.755468 29 6 0 5.295715 0.069857 -1.441359 30 6 0 6.425305 0.207479 -0.621427 31 6 0 7.678823 0.603277 -1.181196 32 1 0 -1.525007 -2.029596 0.977666 33 1 0 -0.373639 1.027856 1.145029 34 1 0 -1.835277 0.415948 1.942958 35 1 0 -0.150744 -2.097021 -1.754104 36 1 0 -1.801436 -2.662106 -1.431171 37 1 0 -0.424607 -3.479894 -0.679777 38 1 0 -1.065834 1.273214 -1.330710 39 1 0 -2.886625 0.098328 -2.523306 40 1 0 -6.002904 -1.526057 0.958324 41 1 0 -5.277251 -0.320032 -3.099577 42 1 0 -3.558161 2.285489 2.310100 43 1 0 3.094289 -1.423545 3.170375 44 1 0 -2.587962 4.652961 -0.984283 45 1 0 5.039621 -0.610955 2.360648 46 1 0 3.209469 -0.424511 -1.521799 47 1 0 7.185784 0.063793 1.392388 48 1 0 5.375295 0.264732 -2.503672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450834 0.000000 3 F 8.766551 4.690349 0.000000 4 O 4.671342 4.302264 6.313033 0.000000 5 N 5.119449 3.684196 6.291840 2.948918 0.000000 6 N 2.569644 5.366187 8.762620 3.192402 4.832628 7 N 5.978925 4.842296 6.711737 2.821693 1.360556 8 N 7.199430 5.058221 6.542620 4.802057 2.192835 9 N 9.370060 12.904062 15.887633 9.636620 11.122234 10 C 3.895523 2.921615 5.696092 1.414835 2.502100 11 C 2.849933 3.126223 6.386305 2.410364 3.874850 12 C 3.711819 3.006975 6.436207 2.417404 1.457039 13 C 5.042015 2.385223 4.151784 2.428864 2.970268 14 C 3.933164 4.131262 6.397783 2.837851 5.072099 15 C 1.766774 4.174308 7.863675 3.066993 4.334461 16 C 5.247173 1.367053 3.597244 3.749882 3.546086 17 C 6.287033 3.629131 3.621591 2.750968 3.718971 18 C 2.551227 6.290193 10.023235 4.470302 5.681675 19 C 6.544547 2.338873 2.351630 4.880307 4.598543 20 C 7.424073 4.120641 2.362926 4.140167 4.732747 21 C 6.007276 3.882077 6.194448 4.216271 1.348212 22 C 1.723757 6.030153 10.183169 5.205338 5.899460 23 C 7.507247 3.596051 1.350804 5.001080 5.079244 24 C 3.996604 7.676079 11.195791 5.272763 6.635586 25 C 7.119918 5.484982 6.819886 4.057567 2.101417 26 C 4.718630 8.728038 12.474888 6.596477 7.657462 27 C 4.998785 8.154111 11.183819 5.059495 6.842205 28 C 6.095226 10.015100 13.594541 7.532598 8.696119 29 C 6.316097 9.517397 12.415486 6.224765 7.984390 30 C 6.790464 10.378743 13.575808 7.379455 8.850287 31 C 8.214872 11.772513 14.844606 8.607195 10.091533 32 H 2.770941 2.370251 6.083579 3.317157 4.151993 33 H 3.321666 3.929918 7.485375 2.601430 2.072036 34 H 3.437486 2.358958 6.404179 3.365382 2.064088 35 H 4.398332 4.997991 6.976077 2.569938 5.244792 36 H 4.802404 3.948238 5.461596 3.103075 5.221342 37 H 3.828852 4.617678 7.058422 3.872393 5.977923 38 H 5.246979 4.661595 6.473053 0.973676 2.461037 39 H 6.506746 4.507414 4.501868 2.326373 3.895853 40 H 6.939335 2.569749 2.611613 5.853094 5.300787 41 H 8.379537 5.202842 2.602154 4.755876 5.522482 42 H 5.921042 3.483140 6.166969 4.882545 2.137466 43 H 2.452857 6.835898 11.137663 6.251391 6.728285 44 H 8.050382 6.494253 7.357395 4.660893 3.141337 45 H 4.447398 8.665062 12.681926 7.054027 7.812613 46 H 4.934465 7.578024 10.294634 4.203182 6.305191 47 H 6.789789 10.847043 14.567870 8.545628 9.539693 48 H 7.138815 10.021203 12.563651 6.413120 8.364723 6 7 8 9 10 6 N 0.000000 7 N 5.118124 0.000000 8 N 6.984931 2.254210 0.000000 9 N 7.628134 10.709832 12.708546 0.000000 10 C 3.267065 3.035617 4.528172 10.442715 0.000000 11 C 2.505100 4.511190 5.984603 10.074964 1.575774 12 C 3.598517 2.444831 3.619825 10.464296 1.554506 13 C 4.713107 3.534751 4.477045 11.902278 1.544497 14 C 3.043579 5.459017 7.082876 10.127658 2.575731 15 C 1.295145 4.925673 6.525636 8.886060 2.582641 16 C 5.555466 4.427721 4.779458 12.990303 2.590247 17 C 5.550490 3.839002 4.810916 12.319797 2.559057 18 C 1.383149 6.007947 7.774091 6.870853 4.482128 19 C 6.884241 5.372732 5.362914 14.292094 3.881984 20 C 6.880993 4.883980 5.387097 13.675128 3.856170 21 C 6.084150 2.207183 1.323606 12.316140 3.622698 22 C 2.315203 6.492385 7.964281 7.777178 4.851049 23 C 7.432668 5.537625 5.623219 14.579634 4.345293 24 C 2.465191 6.717677 8.618455 5.396653 5.597242 25 C 6.426522 1.324040 1.358029 11.739712 4.182534 26 C 3.754544 7.777599 9.555748 4.832252 6.844615 27 C 2.849706 6.668297 8.754488 4.831588 5.717116 28 C 4.893457 8.654455 10.500843 3.509658 7.957029 29 C 4.236311 7.668266 9.773991 3.507023 7.006639 30 C 5.094542 8.612382 10.608608 2.585958 8.035672 31 C 6.490104 9.747861 11.750682 1.157297 9.356524 32 H 3.326798 5.034656 6.155257 10.952328 2.152266 33 H 2.965181 2.717463 4.164227 9.479044 2.160387 34 H 4.067613 3.316295 3.931200 11.127521 2.200075 35 H 2.815773 5.372761 7.236403 9.346138 2.866785 36 H 4.079557 5.594525 7.046609 11.092081 2.781677 37 H 3.277033 6.456209 8.034676 10.172728 3.518903 38 H 3.811600 1.974164 4.085525 9.763573 1.955889 39 H 5.335686 3.667316 5.019201 11.638182 2.718712 40 H 7.609196 6.202867 5.921957 15.120361 4.743577 41 H 7.624667 5.457828 5.972366 14.097237 4.723426 42 H 6.440204 3.236192 2.149687 12.936227 4.017432 43 H 3.357224 7.351810 8.709582 7.745362 5.870248 44 H 7.129100 2.103668 2.153836 11.888613 5.024375 45 H 4.114858 8.093950 9.698874 5.630414 7.099197 46 H 2.473504 6.066649 8.228650 5.646490 4.992066 47 H 5.856452 9.534314 11.292227 3.493765 8.911439 48 H 4.864108 7.897784 10.069990 3.489279 7.362115 11 12 13 14 15 11 C 0.000000 12 C 2.566472 0.000000 13 C 2.542141 2.554983 0.000000 14 C 1.539177 3.932308 3.095955 0.000000 15 C 1.511748 2.929429 3.900160 2.498693 0.000000 16 C 3.178311 3.141770 1.394603 3.844659 4.513767 17 C 3.584869 3.665441 1.399897 3.648959 4.948276 18 C 3.693651 4.474133 5.956204 4.305139 2.231078 19 C 4.454117 4.448078 2.455310 4.857213 5.847378 20 C 4.756796 4.838315 2.446141 4.696587 6.196591 21 C 4.943862 2.548073 3.667854 6.171202 5.471143 22 C 3.931435 4.610354 6.230009 4.778906 2.450735 23 C 5.083206 5.127913 2.800992 5.190821 6.549139 24 C 4.961987 5.597293 7.102515 5.359989 3.596762 25 C 5.703703 3.496443 4.347814 6.652580 6.185610 26 C 6.193143 6.656862 8.363357 6.672680 4.744046 27 C 5.248120 5.944627 7.170326 5.364920 4.139170 28 C 7.387910 7.803338 9.481080 7.744126 5.993932 29 C 6.612717 7.202802 8.442964 6.645861 5.525887 30 C 7.576547 8.051216 9.524785 7.740299 6.329320 31 C 8.951879 9.376509 10.829283 9.046174 7.740170 32 H 1.091467 2.845618 2.640828 2.150674 2.105532 33 H 2.801881 1.090312 3.483192 4.156823 2.588942 34 H 2.790167 1.087563 2.854264 4.269399 3.141626 35 H 2.173960 4.217252 3.587309 1.088881 2.753143 36 H 2.179756 4.265842 2.717876 1.091406 3.453134 37 H 2.166449 4.725322 4.023220 1.092010 2.728078 38 H 3.238252 2.417150 2.788180 3.805538 3.767822 39 H 3.776310 3.889815 2.132097 3.665457 4.982331 40 H 5.163370 5.133102 3.429552 5.631467 6.483451 41 H 5.637707 5.741976 3.429610 5.399317 7.053411 42 H 5.128691 2.890317 3.940008 6.437528 5.659772 43 H 4.962844 5.492891 7.229859 5.812938 3.508208 44 H 6.556189 4.478444 5.161342 7.378612 7.021837 45 H 6.379100 6.764860 8.596815 7.008013 4.874292 46 H 4.599990 5.434330 6.371204 4.561146 3.735325 47 H 8.324413 8.661424 10.442259 8.734823 6.887687 48 H 7.074614 7.684411 8.720666 6.947479 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.367788 0.000000 18 C 6.681743 6.877284 0.000000 19 C 1.384656 2.783753 8.037820 0.000000 20 C 2.754128 1.391885 8.206895 2.424193 0.000000 21 C 3.831382 4.350216 6.856508 4.610424 5.055419 22 C 6.688813 7.340903 1.372171 8.035325 8.600294 23 C 2.364376 2.385689 8.691487 1.385678 1.385182 24 C 7.964965 7.870934 1.474348 9.314969 9.235542 25 C 5.029550 4.483152 7.267523 5.737045 5.249041 26 C 9.145655 9.198995 2.513887 10.513104 10.564051 27 C 8.213086 7.705826 2.491445 9.511673 9.069350 28 C 10.353707 10.209269 3.786008 11.714233 11.587588 29 C 9.536727 8.881552 3.771302 10.820948 10.237407 30 C 10.538112 10.075089 4.284945 11.862975 11.447508 31 C 11.888224 11.300449 5.713678 13.200004 12.664556 32 H 2.755566 3.858139 4.314611 3.978982 4.823146 33 H 4.168828 4.511066 3.643620 5.504842 5.773756 34 H 2.938792 4.149751 4.795275 4.218715 5.153291 35 H 4.592824 3.889233 4.117917 5.608697 5.032173 36 H 3.382863 3.010960 5.370113 4.159423 3.849141 37 H 4.539852 4.639122 4.324800 5.490748 5.572471 38 H 4.077840 2.967259 4.962146 5.144071 4.292249 39 H 3.347640 1.081382 6.682998 3.865106 2.144617 40 H 2.153407 3.865541 8.681144 1.081836 3.408577 41 H 3.836534 2.164611 8.978361 3.398162 1.082487 42 H 3.725074 4.800531 7.140753 4.424236 5.376978 43 H 7.604653 8.378730 2.215829 8.938964 9.623803 44 H 5.929561 5.063072 7.965937 6.542511 5.745657 45 H 9.236881 9.557702 2.745507 10.608538 10.899034 46 H 7.490753 6.790160 2.681085 8.740667 8.135622 47 H 11.262819 11.218112 4.658178 12.633235 12.596643 48 H 9.901511 8.994627 4.637048 11.131325 10.316279 21 22 23 24 25 21 C 0.000000 22 C 6.910934 0.000000 23 C 5.146987 8.878099 0.000000 24 C 7.848503 2.541780 9.858484 0.000000 25 C 2.100989 7.682116 5.808439 7.951945 0.000000 26 C 8.787591 3.029412 11.133979 1.404608 8.946771 27 C 8.132417 3.783473 9.864620 1.404611 7.902989 28 C 9.843279 4.414118 12.253123 2.429043 9.785601 29 C 9.260524 4.964696 11.107533 2.428786 8.836862 30 C 10.066490 5.227345 12.249604 2.810718 9.742198 31 C 11.296532 6.631950 13.528160 4.239458 10.821265 32 H 4.996262 4.219002 4.844325 5.698158 6.109295 33 H 3.216919 3.855006 6.162130 4.668814 3.862953 34 H 2.661155 4.617965 5.153116 6.059258 4.154326 35 H 6.457186 4.885542 5.763850 4.923555 6.609605 36 H 6.197749 5.802411 4.328652 6.422096 6.671510 37 H 7.045702 4.654909 5.924004 5.388954 7.663803 38 H 3.703961 5.698077 5.196067 5.655033 3.190899 39 H 4.714387 7.336459 3.368757 7.509588 4.398199 40 H 5.125961 8.528106 2.159809 10.021358 6.482508 41 H 5.834731 9.474312 2.142767 9.912798 5.717717 42 H 1.079079 6.992005 5.190917 8.249825 3.157735 43 H 7.653236 1.078031 9.845562 2.948480 8.488135 44 H 3.143656 8.493430 6.433339 8.507082 1.079223 45 H 8.849296 2.732234 11.348023 2.164776 9.229010 46 H 7.635655 4.051357 8.994522 2.147094 7.326772 47 H 10.631614 5.070601 13.223707 3.409719 10.624049 48 H 9.659627 5.904951 11.287819 3.409519 9.031155 26 27 28 29 30 26 C 0.000000 27 C 2.414487 0.000000 28 C 1.386097 2.789709 0.000000 29 C 2.788253 1.387086 2.425268 0.000000 30 C 2.415689 2.416299 1.403960 1.402570 0.000000 31 C 3.721610 3.723741 2.454627 2.455896 1.428742 32 H 6.822326 6.153841 8.092289 7.535359 8.412435 33 H 5.665073 5.079690 6.787113 6.304660 7.072413 34 H 7.015530 6.601657 8.251056 7.900913 8.651979 35 H 6.296280 4.672521 7.234701 5.870016 7.059610 36 H 7.748554 6.356946 8.805694 7.604820 8.750399 37 H 6.612446 5.510654 7.701258 6.775162 7.779552 38 H 6.913404 5.404973 7.784160 6.475308 7.599739 39 H 8.867259 7.168783 9.771150 8.253611 9.504793 40 H 11.161232 10.324225 12.410210 11.660370 12.647575 41 H 11.269095 9.615906 12.221345 10.709309 11.973692 42 H 9.129181 8.682426 10.264620 9.867806 10.610446 43 H 2.920122 4.324877 4.256593 5.323967 5.304118 44 H 9.492266 8.317277 10.217118 9.130505 10.056488 45 H 1.082844 3.403415 2.128108 3.870962 3.388617 46 H 3.391916 1.081556 3.871223 2.145529 3.398776 47 H 2.146100 3.872470 1.082767 3.406248 2.157412 48 H 3.871216 2.146573 3.406499 1.082967 2.156072 31 32 33 34 35 31 C 0.000000 32 H 9.813418 0.000000 33 H 8.392481 3.271341 0.000000 34 H 10.015664 2.647403 1.774121 0.000000 35 H 8.301924 3.058711 4.268432 4.777126 0.000000 36 H 10.029981 2.505789 4.721359 4.567309 1.774371 37 H 9.087865 2.461983 4.863365 4.903703 1.772432 38 H 8.771556 4.055613 2.582367 3.470425 3.517831 39 H 10.662313 4.317276 4.542665 4.599318 3.591139 40 H 14.010756 4.506162 6.184332 4.702128 6.475419 41 H 13.129833 5.798781 6.624114 6.149472 5.590086 42 H 11.886496 4.952682 3.616657 2.568717 6.880018 43 H 6.637931 5.149093 4.705095 5.402861 5.935849 44 H 11.038369 7.045261 4.751693 5.204571 7.217682 45 H 4.580873 6.857079 5.785051 6.963707 6.788186 46 H 4.598639 5.589175 4.696808 6.177408 3.760623 47 H 2.675344 8.968397 7.624663 9.044704 8.270077 48 H 2.677648 8.062123 6.851688 8.472764 6.056140 36 37 38 39 40 36 H 0.000000 37 H 1.768905 0.000000 38 H 4.004741 4.840136 0.000000 39 H 3.160758 4.718453 2.473443 0.000000 40 H 4.965142 6.133372 6.119662 4.946876 0.000000 41 H 4.511117 6.276010 4.837701 2.494435 4.295071 42 H 6.446851 7.210975 4.526797 5.347565 4.725670 43 H 6.832012 5.606681 6.696185 8.396751 9.362831 44 H 7.370790 8.421173 3.722846 4.816895 7.322283 45 H 8.086111 6.879883 7.379214 9.337102 11.168765 46 H 5.488553 4.821916 4.604020 6.199898 9.603762 47 H 9.806791 8.646944 8.773094 10.806816 13.291258 48 H 7.824456 7.140566 6.624275 8.263618 12.027293 41 42 43 44 45 41 H 0.000000 42 H 6.245687 0.000000 43 H 10.517258 7.664992 0.000000 44 H 6.036340 4.171231 9.299091 0.000000 45 H 11.676324 9.072696 2.258380 9.852787 0.000000 46 H 8.632770 8.235798 4.798732 7.725274 4.296232 47 H 13.253389 11.009564 4.702525 11.056001 2.449250 48 H 10.685213 10.347101 6.344138 9.218382 4.953899 46 47 48 46 H 0.000000 47 H 4.953989 0.000000 48 H 2.475870 4.300876 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): 0.2690564 0.0617760 0.0589124 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 3074.0076829634 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.60D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000044 -0.004182 -0.001867 Rot= 0.999980 -0.006260 -0.000415 0.001021 Ang= -0.73 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3438 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3405 3191. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82243626 A.U. after 17 cycles NFock= 17 Conv=0.18D-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 0.000325278 0.000989103 -0.001057036 2 9 -0.000085830 0.000219130 -0.000925222 3 9 -0.003104980 -0.000532804 -0.000775589 4 8 0.001319219 -0.000149937 -0.001557295 5 7 -0.001449821 0.001314740 0.000739595 6 7 0.001062030 0.000555982 -0.000748589 7 7 0.000046291 0.000666361 0.000161178 8 7 0.000351437 0.002255795 0.000175132 9 7 -0.000601227 -0.000967406 0.000544509 10 6 -0.000729549 -0.001436403 0.001588388 11 6 -0.000363198 0.000756008 -0.000051100 12 6 0.000536669 -0.001268160 0.000045630 13 6 0.000135804 0.000442002 -0.000535012 14 6 -0.000258936 0.000169340 0.000433203 15 6 -0.000758798 -0.000752147 0.001658344 16 6 0.000426745 -0.000321300 0.001320539 17 6 0.000842626 0.000181891 0.000862595 18 6 -0.000179370 0.000433276 -0.000137245 19 6 -0.001085188 -0.000075884 -0.000417886 20 6 -0.001561240 -0.000207240 -0.000367879 21 6 0.001186039 -0.002494770 -0.000492754 22 6 -0.000341614 -0.000806437 0.000230636 23 6 0.004686934 0.000798367 0.001118799 24 6 -0.000627250 -0.000088080 -0.000060124 25 6 -0.000653213 -0.000809398 -0.000893814 26 6 0.000700995 0.000101327 0.000362951 27 6 0.000167846 -0.000156462 0.000469626 28 6 0.000089639 -0.000115270 0.000270145 29 6 0.000062666 0.000079872 -0.000975782 30 6 0.000189700 -0.000550718 0.000318105 31 6 -0.000081792 0.001492497 -0.000665772 32 1 0.000040597 -0.000066149 -0.000168773 33 1 -0.000125229 0.000029152 0.000598269 34 1 -0.000180249 0.000027842 0.000019192 35 1 -0.000079091 -0.000268292 -0.000376446 36 1 0.000088593 -0.000095393 -0.000021316 37 1 0.000131574 0.000068443 -0.000110673 38 1 -0.000250183 0.000550142 -0.000071667 39 1 -0.000518460 -0.000141178 -0.000390442 40 1 0.000203337 -0.000016843 0.000148231 41 1 0.000359173 0.000078243 -0.000060635 42 1 0.000053907 -0.000082130 -0.000155525 43 1 -0.000020522 -0.000063329 0.000139844 44 1 -0.000046748 0.000076622 0.000082172 45 1 0.000014111 0.000047726 -0.000132460 46 1 0.000366884 0.000285727 -0.000336886 47 1 -0.000141949 -0.000074554 0.000204235 48 1 -0.000143657 -0.000079301 -0.000005397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004686934 RMS 0.000807085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003243756 RMS 0.000420281 Search for a local minimum. Step number 30 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 17 18 19 20 22 21 23 24 27 28 29 30 DE= -4.25D-04 DEPred=-4.09D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 8.4090D-02 1.8130D+00 Trust test= 1.04D+00 RLast= 6.04D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00003 0.00243 0.00366 0.00466 0.00585 Eigenvalues --- 0.00773 0.00885 0.01165 0.01470 0.01521 Eigenvalues --- 0.01722 0.01743 0.01766 0.01886 0.02050 Eigenvalues --- 0.02088 0.02114 0.02117 0.02145 0.02152 Eigenvalues --- 0.02166 0.02174 0.02179 0.02188 0.02228 Eigenvalues --- 0.02243 0.02266 0.02281 0.02285 0.02318 Eigenvalues --- 0.02439 0.02479 0.02567 0.02917 0.03586 Eigenvalues --- 0.04250 0.04741 0.05019 0.05399 0.05530 Eigenvalues --- 0.05625 0.05841 0.06171 0.06222 0.07281 Eigenvalues --- 0.07514 0.08534 0.09468 0.10253 0.12234 Eigenvalues --- 0.14129 0.15275 0.15709 0.15923 0.15986 Eigenvalues --- 0.15998 0.16003 0.16007 0.16015 0.16020 Eigenvalues --- 0.16032 0.16149 0.16260 0.17528 0.17650 Eigenvalues --- 0.18284 0.18832 0.19412 0.20219 0.22009 Eigenvalues --- 0.22241 0.22556 0.23140 0.23770 0.23907 Eigenvalues --- 0.24260 0.24625 0.24856 0.24904 0.24942 Eigenvalues --- 0.25030 0.25634 0.25719 0.26054 0.26646 Eigenvalues --- 0.26775 0.27458 0.28744 0.29335 0.30475 Eigenvalues --- 0.31147 0.32075 0.33719 0.34297 0.34561 Eigenvalues --- 0.34736 0.34857 0.35008 0.35187 0.35344 Eigenvalues --- 0.35563 0.35636 0.35698 0.35734 0.35790 Eigenvalues --- 0.35813 0.35874 0.36103 0.36170 0.36578 Eigenvalues --- 0.37142 0.37932 0.40343 0.41221 0.41531 Eigenvalues --- 0.42158 0.42889 0.43401 0.44797 0.45367 Eigenvalues --- 0.46235 0.46454 0.47034 0.47463 0.47530 Eigenvalues --- 0.47903 0.48891 0.49282 0.50352 0.51463 Eigenvalues --- 0.52167 0.53288 0.55837 0.60076 0.60711 Eigenvalues --- 0.62645 0.66329 1.46412 Eigenvalue 1 is 2.78D-05 Eigenvector: D92 D91 D90 D89 D26 1 -0.50547 -0.49978 -0.48349 -0.47780 0.04497 D28 D86 D102 D16 D4 1 -0.04429 -0.03986 -0.03602 -0.03292 0.03123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 RFO step: Lambda=-4.22564411D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.14702 0.00000 0.21648 0.63650 0.00000 Iteration 1 RMS(Cart)= 0.05265267 RMS(Int)= 0.00128249 Iteration 2 RMS(Cart)= 0.00219964 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33872 -0.00108 -0.00585 0.00000 -0.00585 3.33287 R2 3.25743 -0.00071 -0.00311 0.00000 -0.00311 3.25432 R3 2.58335 -0.00093 -0.00265 0.00000 -0.00265 2.58071 R4 2.55265 0.00324 0.00899 0.00000 0.00899 2.56164 R5 2.67365 0.00196 0.00560 0.00000 0.00560 2.67925 R6 1.83998 0.00058 0.00147 0.00000 0.00147 1.84145 R7 2.57108 0.00044 0.00079 0.00000 0.00079 2.57187 R8 2.75341 0.00111 0.00407 0.00000 0.00407 2.75747 R9 2.54775 -0.00159 -0.00424 0.00000 -0.00424 2.54351 R10 2.44747 0.00139 0.00262 0.00000 0.00262 2.45009 R11 2.61377 0.00013 0.00006 0.00000 0.00006 2.61383 R12 2.50207 -0.00008 -0.00023 0.00000 -0.00023 2.50184 R13 2.50125 0.00161 0.00339 0.00000 0.00339 2.50464 R14 2.56630 -0.00006 -0.00002 0.00000 -0.00002 2.56629 R15 2.18697 -0.00102 -0.00089 0.00000 -0.00089 2.18609 R16 2.97778 -0.00098 -0.00516 0.00000 -0.00516 2.97262 R17 2.93759 -0.00000 -0.00084 0.00000 -0.00084 2.93675 R18 2.91868 -0.00035 -0.00037 0.00000 -0.00037 2.91830 R19 2.90862 0.00013 0.00005 0.00000 0.00005 2.90868 R20 2.85679 0.00015 0.00057 0.00000 0.00057 2.85736 R21 2.06257 -0.00011 -0.00017 0.00000 -0.00017 2.06240 R22 2.06039 -0.00004 -0.00004 0.00000 -0.00004 2.06035 R23 2.05520 0.00007 0.00007 0.00000 0.00007 2.05527 R24 2.63542 0.00014 0.00155 0.00000 0.00155 2.63697 R25 2.64542 -0.00014 -0.00102 0.00000 -0.00102 2.64440 R26 2.05769 0.00011 0.00037 0.00000 0.00037 2.05805 R27 2.06246 -0.00006 0.00014 0.00000 0.00014 2.06260 R28 2.06360 -0.00005 -0.00006 0.00000 -0.00006 2.06355 R29 2.61662 0.00016 0.00092 0.00000 0.00092 2.61754 R30 2.63028 0.00039 0.00176 0.00000 0.00176 2.63204 R31 2.04352 -0.00010 -0.00024 0.00000 -0.00024 2.04327 R32 2.59303 0.00032 0.00104 0.00000 0.00104 2.59406 R33 2.78611 -0.00001 -0.00038 0.00000 -0.00038 2.78574 R34 2.61855 -0.00041 -0.00184 0.00000 -0.00184 2.61671 R35 2.04437 -0.00002 -0.00018 0.00000 -0.00018 2.04419 R36 2.61761 -0.00049 -0.00214 0.00000 -0.00214 2.61548 R37 2.04560 -0.00006 -0.00043 0.00000 -0.00043 2.04517 R38 2.03916 -0.00012 -0.00015 0.00000 -0.00015 2.03902 R39 2.03718 0.00010 0.00009 0.00000 0.00009 2.03728 R40 2.65432 0.00053 0.00153 0.00000 0.00153 2.65585 R41 2.65433 0.00032 -0.00004 0.00000 -0.00004 2.65429 R42 2.03944 0.00000 0.00005 0.00000 0.00005 2.03948 R43 2.61934 -0.00036 -0.00094 0.00000 -0.00094 2.61840 R44 2.04628 -0.00014 -0.00011 0.00000 -0.00011 2.04617 R45 2.62121 -0.00012 0.00033 0.00000 0.00033 2.62154 R46 2.04385 -0.00013 -0.00019 0.00000 -0.00019 2.04366 R47 2.65310 0.00033 0.00059 0.00000 0.00059 2.65369 R48 2.04613 -0.00000 -0.00000 0.00000 -0.00000 2.04613 R49 2.65047 0.00013 -0.00000 0.00000 -0.00000 2.65047 R50 2.04651 -0.00002 -0.00011 0.00000 -0.00011 2.04640 R51 2.69993 -0.00040 -0.00067 0.00000 -0.00067 2.69926 A1 1.55656 0.00043 0.00171 0.00000 0.00171 1.55827 A2 1.89424 -0.00009 -0.00290 0.00000 -0.00290 1.89134 A3 2.10045 0.00059 0.00329 0.00000 0.00329 2.10374 A4 1.90485 0.00001 0.00100 0.00000 0.00101 1.90586 A5 2.27782 -0.00060 -0.00425 0.00000 -0.00424 2.27358 A6 1.96838 -0.00051 -0.00155 0.00000 -0.00154 1.96684 A7 1.79806 0.00026 -0.00074 0.00000 -0.00074 1.79732 A8 1.80034 -0.00041 -0.00166 0.00000 -0.00165 1.79868 A9 1.87252 -0.00021 -0.00124 0.00000 -0.00124 1.87128 A10 1.90085 0.00047 0.00141 0.00000 0.00141 1.90225 A11 1.92410 0.00014 0.00133 0.00000 0.00133 1.92543 A12 1.92239 -0.00025 -0.00044 0.00000 -0.00044 1.92195 A13 1.90441 0.00040 0.00304 0.00000 0.00304 1.90745 A14 1.93846 -0.00055 -0.00400 0.00000 -0.00400 1.93447 A15 1.94703 0.00020 0.00149 0.00000 0.00149 1.94852 A16 1.98136 -0.00028 0.00090 0.00000 0.00090 1.98226 A17 1.85300 0.00004 0.00127 0.00000 0.00127 1.85427 A18 1.91926 0.00027 0.00266 0.00000 0.00266 1.92192 A19 1.89334 -0.00022 -0.00459 0.00000 -0.00459 1.88876 A20 1.86489 -0.00004 -0.00234 0.00000 -0.00234 1.86255 A21 1.96051 0.00021 0.00106 0.00000 0.00106 1.96158 A22 1.88488 -0.00009 0.00099 0.00000 0.00100 1.88588 A23 1.87679 -0.00019 -0.00414 0.00000 -0.00414 1.87264 A24 1.88946 0.00028 0.00665 0.00000 0.00665 1.89611 A25 1.94662 -0.00010 -0.00231 0.00000 -0.00231 1.94431 A26 1.90412 -0.00012 -0.00237 0.00000 -0.00237 1.90174 A27 2.15584 -0.00109 -0.00314 0.00000 -0.00314 2.15270 A28 2.10550 0.00100 0.00290 0.00000 0.00290 2.10840 A29 2.02177 0.00009 0.00027 0.00000 0.00027 2.02204 A30 1.92779 0.00061 0.00457 0.00000 0.00457 1.93236 A31 1.93320 0.00004 -0.00053 0.00000 -0.00053 1.93267 A32 1.91424 -0.00003 0.00036 0.00000 0.00036 1.91460 A33 1.90141 -0.00031 -0.00183 0.00000 -0.00183 1.89957 A34 1.89757 -0.00029 -0.00215 0.00000 -0.00215 1.89542 A35 1.88883 -0.00005 -0.00057 0.00000 -0.00057 1.88826 A36 1.97603 0.00003 0.00054 0.00000 0.00055 1.97657 A37 2.10400 -0.00058 -0.00318 0.00000 -0.00318 2.10083 A38 2.20261 0.00056 0.00250 0.00000 0.00250 2.20511 A39 2.08505 -0.00025 0.00010 0.00000 0.00010 2.08515 A40 2.03184 0.00029 0.00016 0.00000 0.00016 2.03199 A41 2.16630 -0.00004 -0.00026 0.00000 -0.00026 2.16604 A42 2.13581 -0.00009 0.00020 0.00000 0.00020 2.13601 A43 2.05775 0.00070 0.00510 0.00000 0.00510 2.06285 A44 2.08960 -0.00062 -0.00531 0.00000 -0.00531 2.08430 A45 1.99554 0.00005 -0.00010 0.00000 -0.00010 1.99544 A46 2.08061 0.00041 0.00116 0.00000 0.00116 2.08177 A47 2.20703 -0.00046 -0.00106 0.00000 -0.00106 2.20598 A48 2.04519 -0.00033 -0.00197 0.00000 -0.00197 2.04321 A49 2.11438 -0.00009 -0.00140 0.00000 -0.00140 2.11298 A50 2.12362 0.00042 0.00337 0.00000 0.00337 2.12699 A51 2.06689 -0.00030 -0.00213 0.00000 -0.00213 2.06476 A52 2.12132 -0.00022 -0.00222 0.00000 -0.00222 2.11910 A53 2.09497 0.00053 0.00435 0.00000 0.00435 2.09932 A54 1.92531 0.00026 0.00057 0.00000 0.00057 1.92588 A55 2.14756 -0.00024 -0.00020 0.00000 -0.00020 2.14736 A56 2.21031 -0.00002 -0.00038 0.00000 -0.00038 2.20994 A57 1.92811 0.00001 -0.00058 0.00000 -0.00057 1.92754 A58 2.10210 -0.00012 -0.00059 0.00000 -0.00058 2.10152 A59 2.25281 0.00012 0.00128 0.00000 0.00129 2.25409 A60 2.06795 -0.00025 -0.00178 0.00000 -0.00178 2.06617 A61 2.08483 -0.00042 -0.00211 0.00000 -0.00211 2.08272 A62 2.13041 0.00067 0.00389 0.00000 0.00389 2.13430 A63 2.12311 -0.00035 -0.00048 0.00000 -0.00048 2.12262 A64 2.09155 0.00050 0.00170 0.00000 0.00171 2.09325 A65 2.06853 -0.00015 -0.00122 0.00000 -0.00122 2.06731 A66 1.99621 -0.00011 0.00082 0.00000 0.00082 1.99703 A67 2.12649 0.00017 0.00045 0.00000 0.00045 2.12694 A68 2.16048 -0.00005 -0.00127 0.00000 -0.00126 2.15921 A69 2.11202 0.00002 0.00046 0.00000 0.00046 2.11248 A70 2.10193 0.00000 0.00035 0.00000 0.00035 2.10228 A71 2.06923 -0.00002 -0.00080 0.00000 -0.00080 2.06842 A72 2.11040 0.00027 0.00148 0.00000 0.00148 2.11188 A73 2.07480 0.00042 0.00303 0.00000 0.00303 2.07783 A74 2.09798 -0.00069 -0.00451 0.00000 -0.00451 2.09348 A75 2.09355 -0.00013 -0.00016 0.00000 -0.00016 2.09339 A76 2.09874 -0.00020 -0.00168 0.00000 -0.00168 2.09706 A77 2.09089 0.00033 0.00184 0.00000 0.00184 2.09274 A78 2.09493 -0.00038 -0.00125 0.00000 -0.00125 2.09368 A79 2.09777 0.00003 -0.00046 0.00000 -0.00046 2.09732 A80 2.09048 0.00035 0.00171 0.00000 0.00171 2.09219 A81 2.08693 0.00037 0.00072 0.00000 0.00072 2.08764 A82 2.09638 0.00008 0.00046 0.00000 0.00046 2.09684 A83 2.09988 -0.00045 -0.00117 0.00000 -0.00117 2.09871 A84 3.14735 -0.00060 0.00015 0.00000 0.00015 3.14751 A85 3.12312 0.00121 0.00239 0.00000 0.00239 3.12551 D1 0.01631 -0.00032 -0.00265 0.00000 -0.00265 0.01366 D2 3.12452 -0.00025 -0.00636 0.00000 -0.00637 3.11816 D3 -0.01078 0.00033 0.00140 0.00000 0.00140 -0.00938 D4 -3.13460 0.00010 -0.00907 0.00000 -0.00907 3.13951 D5 -2.74541 0.00010 -0.01430 0.00000 -0.01430 -2.75971 D6 -0.66495 -0.00005 -0.01476 0.00000 -0.01476 -0.67971 D7 1.46598 -0.00034 -0.01796 0.00000 -0.01796 1.44801 D8 3.13003 -0.00009 0.00911 0.00000 0.00910 3.13914 D9 -0.00049 -0.00010 0.00035 0.00000 0.00035 -0.00014 D10 -1.03918 -0.00008 0.02196 0.00000 0.02196 -1.01723 D11 1.04316 0.00034 0.03151 0.00000 0.03151 1.07467 D12 3.09577 0.00005 0.02705 0.00000 0.02705 3.12282 D13 2.08865 -0.00006 0.03284 0.00000 0.03284 2.12150 D14 -2.11219 0.00036 0.04240 0.00000 0.04240 -2.06979 D15 -0.05958 0.00006 0.03794 0.00000 0.03794 -0.02164 D16 0.00252 -0.00034 -0.00370 0.00000 -0.00370 -0.00118 D17 -3.13556 0.00004 -0.00222 0.00000 -0.00221 -3.13777 D18 -3.12651 -0.00036 -0.01364 0.00000 -0.01364 -3.14015 D19 0.01860 0.00002 -0.01215 0.00000 -0.01216 0.00644 D20 -0.01708 0.00023 0.00315 0.00000 0.00315 -0.01394 D21 -3.12305 0.00017 0.00726 0.00000 0.00726 -3.11579 D22 0.00868 0.00003 -0.00207 0.00000 -0.00207 0.00660 D23 -3.13632 -0.00009 0.00042 0.00000 0.00042 -3.13590 D24 -0.00169 0.00051 0.00311 0.00000 0.00311 0.00142 D25 -3.13886 -0.00014 -0.00044 0.00000 -0.00044 -3.13930 D26 -0.00331 0.00061 0.00522 0.00000 0.00522 0.00190 D27 3.13461 0.00021 0.00367 0.00000 0.00367 3.13828 D28 0.00316 -0.00071 -0.00527 0.00000 -0.00527 -0.00211 D29 3.14023 -0.00005 -0.00164 0.00000 -0.00164 3.13859 D30 -0.90688 -0.00013 -0.01124 0.00000 -0.01124 -0.91812 D31 1.27331 0.00018 -0.00574 0.00000 -0.00574 1.26757 D32 -2.96629 0.00001 -0.00729 0.00000 -0.00729 -2.97358 D33 -2.97345 -0.00044 -0.01196 0.00000 -0.01196 -2.98541 D34 -0.79326 -0.00013 -0.00646 0.00000 -0.00646 -0.79971 D35 1.25033 -0.00031 -0.00801 0.00000 -0.00801 1.24232 D36 1.17758 0.00014 -0.00868 0.00000 -0.00868 1.16889 D37 -2.92541 0.00045 -0.00318 0.00000 -0.00318 -2.92859 D38 -0.88182 0.00027 -0.00474 0.00000 -0.00474 -0.88656 D39 1.14221 0.00018 -0.00228 0.00000 -0.00228 1.13993 D40 -0.93745 -0.00002 -0.00857 0.00000 -0.00857 -0.94602 D41 -3.03248 0.00001 -0.00852 0.00000 -0.00852 -3.04100 D42 -3.09189 0.00007 -0.00321 0.00000 -0.00321 -3.09510 D43 1.11163 -0.00013 -0.00949 0.00000 -0.00949 1.10214 D44 -0.98340 -0.00010 -0.00944 0.00000 -0.00945 -0.99284 D45 -0.97999 0.00005 -0.00232 0.00000 -0.00232 -0.98231 D46 -3.05966 -0.00015 -0.00860 0.00000 -0.00860 -3.06826 D47 1.12850 -0.00012 -0.00855 0.00000 -0.00855 1.11994 D48 -3.10175 -0.00009 -0.00152 0.00000 -0.00152 -3.10327 D49 0.05321 -0.00013 -0.00466 0.00000 -0.00466 0.04855 D50 1.12924 -0.00016 -0.00261 0.00000 -0.00261 1.12663 D51 -1.99898 -0.00020 -0.00576 0.00000 -0.00576 -2.00474 D52 -0.99320 0.00024 -0.00150 0.00000 -0.00150 -0.99470 D53 2.16176 0.00019 -0.00464 0.00000 -0.00464 2.15712 D54 1.15291 -0.00007 -0.02026 0.00000 -0.02026 1.13265 D55 -0.95533 -0.00011 -0.02064 0.00000 -0.02064 -0.97597 D56 -3.03908 -0.00006 -0.01983 0.00000 -0.01983 -3.05891 D57 -1.06151 -0.00006 -0.02462 0.00000 -0.02462 -1.08613 D58 3.11343 -0.00010 -0.02500 0.00000 -0.02500 3.08844 D59 1.02968 -0.00005 -0.02418 0.00000 -0.02418 1.00550 D60 -3.09526 -0.00004 -0.02065 0.00000 -0.02065 -3.11591 D61 1.07969 -0.00008 -0.02103 0.00000 -0.02103 1.05865 D62 -1.00407 -0.00002 -0.02022 0.00000 -0.02022 -1.02429 D63 1.92834 -0.00022 0.00164 0.00000 0.00165 1.92998 D64 -1.25127 -0.00015 -0.00266 0.00000 -0.00266 -1.25393 D65 -2.15981 0.00005 0.00646 0.00000 0.00646 -2.15335 D66 0.94377 0.00012 0.00216 0.00000 0.00215 0.94592 D67 -0.10830 -0.00009 0.00108 0.00000 0.00108 -0.10722 D68 2.99527 -0.00002 -0.00322 0.00000 -0.00322 2.99206 D69 0.01114 -0.00004 -0.00341 0.00000 -0.00342 0.00773 D70 -3.13080 -0.00006 -0.00418 0.00000 -0.00418 -3.13499 D71 3.13995 0.00001 -0.00039 0.00000 -0.00039 3.13956 D72 -0.00200 -0.00001 -0.00116 0.00000 -0.00116 -0.00315 D73 3.13111 0.00004 0.00367 0.00000 0.00367 3.13478 D74 -0.00333 0.00008 0.00530 0.00000 0.00530 0.00196 D75 0.00191 0.00001 0.00077 0.00000 0.00077 0.00268 D76 -3.13254 0.00005 0.00240 0.00000 0.00240 -3.13014 D77 -3.14099 -0.00001 -0.00001 0.00000 -0.00001 -3.14100 D78 0.00208 -0.00002 -0.00079 0.00000 -0.00079 0.00129 D79 0.00095 0.00001 0.00074 0.00000 0.00073 0.00168 D80 -3.13917 -0.00000 -0.00005 0.00000 -0.00005 -3.13921 D81 -0.00082 -0.00001 -0.00001 0.00000 -0.00001 -0.00083 D82 -3.14111 0.00002 0.00050 0.00000 0.00050 -3.14061 D83 3.13350 -0.00004 -0.00162 0.00000 -0.00162 3.13188 D84 -0.00679 -0.00002 -0.00110 0.00000 -0.00110 -0.00790 D85 0.00393 -0.00029 -0.00002 0.00000 -0.00002 0.00392 D86 3.12579 -0.00004 0.01160 0.00000 0.01160 3.13739 D87 -3.13397 -0.00015 -0.00272 0.00000 -0.00272 -3.13669 D88 -0.01211 0.00010 0.00890 0.00000 0.00889 -0.00322 D89 3.06462 0.00010 0.08860 0.00000 0.08860 -3.12997 D90 -0.07627 0.00007 0.08913 0.00000 0.08913 0.01286 D91 -0.08083 -0.00004 0.09142 0.00000 0.09142 0.01059 D92 3.06147 -0.00008 0.09195 0.00000 0.09195 -3.12977 D93 -3.14157 -0.00000 0.00035 0.00000 0.00035 -3.14122 D94 0.00029 -0.00000 0.00012 0.00000 0.00012 0.00041 D95 -0.00147 0.00001 0.00113 0.00000 0.00113 -0.00033 D96 3.14039 0.00001 0.00091 0.00000 0.00091 3.14130 D97 3.14152 0.00000 -0.00069 0.00000 -0.00069 3.14083 D98 -0.00034 0.00000 -0.00046 0.00000 -0.00046 -0.00081 D99 -0.00135 -0.00002 -0.00121 0.00000 -0.00121 -0.00256 D100 3.13997 -0.00002 -0.00098 0.00000 -0.00098 3.13899 D101 3.13715 -0.00002 0.00486 0.00000 0.00486 -3.14118 D102 -0.00855 -0.00003 0.01052 0.00000 0.01052 0.00196 D103 -0.00513 0.00002 0.00433 0.00000 0.00433 -0.00080 D104 3.13235 0.00000 0.00999 0.00000 0.00999 -3.14084 D105 -3.13782 0.00003 -0.00407 0.00000 -0.00407 3.14130 D106 0.00036 0.00008 -0.00099 0.00000 -0.00100 -0.00064 D107 0.00445 -0.00001 -0.00355 0.00000 -0.00355 0.00090 D108 -3.14056 0.00004 -0.00048 0.00000 -0.00048 -3.14103 D109 0.00228 0.00001 -0.00224 0.00000 -0.00223 0.00005 D110 -3.14155 -0.00002 0.00063 0.00000 0.00063 -3.14092 D111 -3.13527 0.00002 -0.00779 0.00000 -0.00779 3.14012 D112 0.00408 -0.00001 -0.00493 0.00000 -0.00493 -0.00084 D113 -0.00094 -0.00003 0.00069 0.00000 0.00069 -0.00025 D114 3.14010 0.00001 0.00150 0.00000 0.00150 -3.14158 D115 -3.13908 -0.00008 -0.00242 0.00000 -0.00242 -3.14150 D116 0.00197 -0.00004 -0.00161 0.00000 -0.00161 0.00036 D117 0.00133 -0.00004 -0.00071 0.00000 -0.00071 0.00062 D118 3.14139 -0.00006 0.00025 0.00000 0.00025 -3.14154 D119 -3.13803 -0.00001 -0.00357 0.00000 -0.00357 3.14158 D120 0.00203 -0.00003 -0.00261 0.00000 -0.00261 -0.00058 D121 -0.00199 0.00005 0.00148 0.00000 0.00148 -0.00051 D122 3.14113 0.00007 0.00051 0.00000 0.00051 -3.14154 D123 3.14014 0.00001 0.00067 0.00000 0.00067 3.14081 D124 0.00008 0.00003 -0.00029 0.00000 -0.00029 -0.00021 Item Value Threshold Converged? Maximum Force 0.003244 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.345231 0.001800 NO RMS Displacement 0.053110 0.001200 NO Predicted change in Energy=-1.344876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750892 -1.740271 2.544820 2 9 0 -3.581942 -1.149735 1.750251 3 9 0 -7.062590 -1.186611 -1.395455 4 8 0 -0.919700 0.300285 -1.302557 5 7 0 -2.129299 2.077752 0.721193 6 7 0 1.558096 -1.016740 0.216358 7 7 0 -1.802524 2.812089 -0.377086 8 7 0 -3.443366 3.832140 0.785151 9 7 0 8.698203 0.939737 -1.627063 10 6 0 -1.587597 -0.203793 -0.158018 11 6 0 -0.890496 -1.560012 0.228220 12 6 0 -1.445126 0.819962 1.002469 13 6 0 -3.075112 -0.467843 -0.478074 14 6 0 -0.815433 -2.521487 -0.971398 15 6 0 0.481253 -1.382410 0.839009 16 6 0 -3.993631 -0.925189 0.467637 17 6 0 -3.577295 -0.265652 -1.768474 18 6 0 2.665499 -0.976459 1.044139 19 6 0 -5.328888 -1.174333 0.196282 20 6 0 -4.910595 -0.500909 -2.095429 21 6 0 -3.109574 2.705007 1.397389 22 6 0 2.412654 -1.335008 2.344858 23 6 0 -5.760530 -0.951748 -1.100464 24 6 0 3.968318 -0.571054 0.486083 25 6 0 -2.618311 3.851434 -0.293336 26 6 0 5.127748 -0.526260 1.279124 27 6 0 4.070522 -0.216350 -0.869132 28 6 0 6.346179 -0.142901 0.742145 29 6 0 5.285291 0.168861 -1.417252 30 6 0 6.434796 0.208394 -0.614585 31 6 0 7.688719 0.604168 -1.172550 32 1 0 -1.518225 -2.018562 0.994242 33 1 0 -0.386521 1.036404 1.148209 34 1 0 -1.856722 0.428373 1.929898 35 1 0 -0.175280 -2.113744 -1.752445 36 1 0 -1.808940 -2.699106 -1.386999 37 1 0 -0.404225 -3.480450 -0.649343 38 1 0 -1.078862 1.260333 -1.352952 39 1 0 -2.895403 0.078177 -2.533922 40 1 0 -5.999200 -1.526558 0.968797 41 1 0 -5.282150 -0.340082 -3.099104 42 1 0 -3.536192 2.317242 2.309462 43 1 0 3.092213 -1.390686 3.179936 44 1 0 -2.614802 4.639365 -1.030849 45 1 0 5.086162 -0.793643 2.327553 46 1 0 3.184325 -0.246849 -1.488225 47 1 0 7.230602 -0.114067 1.366121 48 1 0 5.348663 0.439601 -2.463855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444494 0.000000 3 F 8.768284 4.691667 0.000000 4 O 4.664446 4.302293 6.320965 0.000000 5 N 5.118438 3.685893 6.282804 2.952639 0.000000 6 N 2.568426 5.365679 8.771717 3.190788 4.840208 7 N 5.981760 4.836108 6.685430 2.818694 1.360974 8 N 7.193052 5.076386 6.560616 4.816785 2.192884 9 N 9.367327 12.906360 15.905270 9.644598 11.137512 10 C 3.890325 2.917826 5.698486 1.417798 2.504376 11 C 2.844870 3.119100 6.393003 2.409323 3.874400 12 C 3.708927 3.000811 6.429018 2.420595 1.459193 13 C 5.039371 2.384803 4.154299 2.432199 2.968645 14 C 3.927781 4.116145 6.402241 2.843050 5.073865 15 C 1.763679 4.170619 7.870244 3.062750 4.336079 16 C 5.243048 1.365652 3.599717 3.752922 3.543682 17 C 6.285874 3.628091 3.624168 2.756842 3.713042 18 C 2.549740 6.289606 10.031526 4.471097 5.694083 19 C 6.542144 2.338214 2.353615 4.884870 4.592272 20 C 7.424309 4.120139 2.364579 4.147023 4.724242 21 C 5.998357 3.899574 6.210556 4.227049 1.345968 22 C 1.722114 6.026862 10.187847 5.204075 5.908684 23 C 7.503898 3.593330 1.355560 5.004204 5.067755 24 C 3.994659 7.677202 11.207142 5.277422 6.652246 25 C 7.118554 5.487852 6.807950 4.063799 2.101035 26 C 4.715154 8.744678 12.497751 6.627208 7.730258 27 C 4.999735 8.142026 11.187700 5.035582 6.799252 28 C 6.091672 10.029835 13.618141 7.561099 8.761591 29 C 6.316928 9.507870 12.422075 6.207442 7.949399 30 C 6.788659 10.381330 13.591734 7.387175 8.866934 31 C 8.212715 11.774835 14.861282 8.614762 10.106987 32 H 2.762359 2.363332 6.094488 3.318217 4.150633 33 H 3.309706 3.918211 7.482107 2.613887 2.074614 34 H 3.446853 2.345012 6.384920 3.367964 2.062939 35 H 4.411776 4.980315 6.958596 2.565949 5.244589 36 H 4.788665 3.922554 5.467043 3.129573 5.231203 37 H 3.816438 4.613911 7.081822 3.871222 5.978951 38 H 5.248261 4.658723 6.464855 0.974455 2.464481 39 H 6.511209 4.509240 4.501249 2.338588 3.896279 40 H 6.934931 2.568229 2.614584 5.856426 5.294194 41 H 8.379261 5.202162 2.605571 4.761158 5.511902 42 H 5.907444 3.512085 6.199910 4.894980 2.135253 43 H 2.450993 6.829818 11.139833 6.248805 6.733473 44 H 8.050656 6.494887 7.338785 4.666349 3.141214 45 H 4.442733 8.694603 12.712490 7.102447 7.930206 46 H 4.941392 7.555481 10.290337 4.144496 6.206439 47 H 6.783842 10.868822 14.596986 8.586091 9.634716 48 H 7.139900 10.002019 12.562852 6.376550 8.291440 6 7 8 9 10 6 N 0.000000 7 N 5.128925 0.000000 8 N 6.989262 2.254698 0.000000 9 N 7.629360 10.739340 12.712296 0.000000 10 C 3.270538 3.031457 4.541167 10.452915 0.000000 11 C 2.508164 4.507045 5.991879 10.081368 1.573041 12 C 3.607047 2.449383 3.621243 10.479309 1.554060 13 C 4.717005 3.519607 4.496799 11.912699 1.544299 14 C 3.051010 5.456609 7.096483 10.144912 2.574787 15 C 1.296533 4.928321 6.526643 8.887753 2.581345 16 C 5.558165 4.413814 4.799561 12.998015 2.588602 17 C 5.556611 3.815530 4.830201 12.335348 2.560527 18 C 1.383180 6.027952 7.778684 6.870273 4.486760 19 C 6.888816 5.353089 5.382075 14.302209 3.881332 20 C 6.888716 4.856827 5.406091 13.692853 3.858000 21 C 6.085505 2.206493 1.325399 12.316131 3.632743 22 C 2.315616 6.509617 7.963986 7.775523 4.852426 23 C 7.436432 5.509588 5.640069 14.591435 4.342927 24 C 2.465879 6.744875 8.626159 5.396267 5.605170 25 C 6.434382 1.323918 1.358021 11.760965 4.186352 26 C 3.756656 7.868690 9.628274 4.831482 6.874970 27 C 2.851526 6.626178 8.693989 4.829744 5.702644 28 C 4.895487 8.739909 10.565889 3.509597 7.984911 29 C 4.238669 7.635818 9.719035 3.505174 6.997223 30 C 5.096432 8.642284 10.614560 2.585148 8.045939 31 C 6.491606 9.777084 11.754817 1.156827 9.366542 32 H 3.327536 5.029568 6.162840 10.954368 2.150791 33 H 2.977463 2.735808 4.158395 9.499668 2.164925 34 H 4.084795 3.317713 3.926005 11.149884 2.198057 35 H 2.843272 5.366877 7.243847 9.384998 2.860900 36 H 4.091215 5.602967 7.074374 11.121999 2.790337 37 H 3.266498 6.451776 8.047865 10.166032 3.518274 38 H 3.821170 1.970774 4.095920 9.786160 1.957126 39 H 5.347573 3.649740 5.040709 11.660891 2.726680 40 H 7.611754 6.184444 5.939836 15.127286 4.741483 41 H 7.631456 5.427095 5.989658 14.115776 4.724224 42 H 6.438035 3.235432 2.151060 12.925718 4.030025 43 H 3.357998 7.367101 8.702109 7.743723 5.869520 44 H 7.138636 2.103839 2.153134 11.917500 5.027242 45 H 4.117544 8.232276 9.824954 5.629426 7.145981 46 H 2.478498 5.954863 8.107569 5.641819 4.954042 47 H 5.857824 9.653939 11.394897 3.496214 8.949395 48 H 4.865478 7.818106 9.968206 3.488521 7.337747 11 12 13 14 15 11 C 0.000000 12 C 2.563465 0.000000 13 C 2.542485 2.550941 0.000000 14 C 1.539205 3.931659 3.093052 0.000000 15 C 1.512052 2.930546 3.901137 2.501292 0.000000 16 C 3.176439 3.134721 1.395426 3.836656 4.513486 17 C 3.589017 3.660987 1.399358 3.654039 4.951558 18 C 3.694775 4.486213 5.960741 4.308873 2.231099 19 C 4.455232 4.439680 2.456297 4.852791 5.849285 20 C 4.762588 4.832303 2.446617 4.702822 6.201613 21 C 4.947893 2.545533 3.685854 6.179843 5.469260 22 C 3.929578 4.618265 6.231893 4.777639 2.449518 23 C 5.084547 5.117030 2.798751 5.189867 6.550335 24 C 4.965139 5.613106 7.109863 5.367748 3.597565 25 C 5.704481 3.499327 4.347291 6.657646 6.187295 26 C 6.196153 6.715023 8.389164 6.660870 4.745167 27 C 5.255598 5.916014 7.160745 5.403395 4.142498 28 C 7.392009 7.854892 9.505538 7.738384 5.995258 29 C 6.620946 7.181748 8.437048 6.682484 5.529551 30 C 7.582709 8.067345 9.534898 7.755345 6.331529 31 C 8.958168 9.391720 10.839352 9.062603 7.742120 32 H 1.091375 2.839477 2.645059 2.147228 2.103972 33 H 2.800312 1.090290 3.483687 4.163567 2.588301 34 H 2.789798 1.087602 2.843590 4.266553 3.152000 35 H 2.177427 4.220035 3.569599 1.089075 2.771555 36 H 2.179451 4.269164 2.721741 1.091480 3.454531 37 H 2.166717 4.722871 4.029736 1.091981 2.720485 38 H 3.238816 2.424064 2.781549 3.810136 3.771305 39 H 3.785861 3.893535 2.134700 3.677772 4.991171 40 H 5.162212 5.123171 3.429957 5.623671 6.483356 41 H 5.643221 5.735099 3.428869 5.407146 7.057762 42 H 5.134625 2.884897 3.967323 6.448245 5.655928 43 H 4.960169 5.496888 7.229701 5.812227 3.506725 44 H 6.556734 4.482227 5.157618 7.383703 7.024507 45 H 6.380828 6.856916 8.636207 6.978349 4.875202 46 H 4.612455 5.364090 6.344272 4.630243 3.743275 47 H 8.326933 8.733437 10.475397 8.717703 6.887688 48 H 7.083278 7.636469 8.702113 6.999396 6.157947 16 17 18 19 20 16 C 0.000000 17 C 2.368231 0.000000 18 C 6.684235 6.883932 0.000000 19 C 1.385142 2.784609 8.041657 0.000000 20 C 2.755022 1.392815 8.214636 2.424956 0.000000 21 C 3.850236 4.366494 6.857802 4.627882 5.071622 22 C 6.688228 7.344557 1.372720 8.035774 8.604757 23 C 2.362536 2.384004 8.694705 1.384706 1.384052 24 C 7.969842 7.881153 1.474149 9.321265 9.246850 25 C 5.028589 4.477285 7.281210 5.731081 5.238797 26 C 9.166091 9.226784 2.514074 10.532511 10.590401 27 C 8.204875 7.700673 2.492481 9.507984 9.068917 28 C 10.372995 10.236876 3.785951 11.733244 11.614430 29 C 9.531429 8.880180 3.772732 10.819818 10.240342 30 C 10.545535 10.089507 4.285188 11.872392 11.463591 31 C 11.895648 11.315246 5.713565 13.209650 12.681310 32 H 2.756885 3.865884 4.311846 3.983794 4.832961 33 H 4.162003 4.514801 3.657496 5.497319 5.775099 34 H 2.921766 4.137632 4.817531 4.198813 5.137408 35 H 4.573973 3.871615 4.145398 5.589249 5.014188 36 H 3.370362 3.032211 5.375737 4.149910 3.867068 37 H 4.545420 4.653574 4.308255 5.503232 5.592513 38 H 4.072705 2.956934 4.976898 5.137163 4.281988 39 H 3.349956 1.081252 6.696149 3.865831 2.142105 40 H 2.152931 3.866285 8.682471 1.081739 3.409765 41 H 3.837222 2.163942 8.985353 3.399666 1.082258 42 H 3.756984 4.827277 7.135158 4.457621 5.406850 43 H 7.601476 8.380621 2.217048 8.936663 9.626325 44 H 5.925445 5.052691 7.982771 6.532320 5.729434 45 H 9.269263 9.597484 2.745939 10.637693 10.935430 46 H 7.470515 6.767451 2.685958 8.727691 8.121636 47 H 11.289314 11.254302 4.656990 12.658337 12.630940 48 H 9.886089 8.980739 4.637954 11.121655 10.308864 21 22 23 24 25 21 C 0.000000 22 C 6.907562 0.000000 23 C 5.161268 8.877954 0.000000 24 C 7.852363 2.541409 9.864712 0.000000 25 C 2.100996 7.692194 5.796167 7.971798 0.000000 26 C 8.849212 3.026813 11.153389 1.405418 9.035389 27 C 8.076214 3.785453 9.861233 1.404588 7.849770 28 C 9.897030 4.411625 12.272810 2.429631 9.868587 29 C 9.210211 4.966602 11.107037 2.429933 8.791555 30 C 10.068570 5.226664 12.260015 2.811142 9.763897 31 C 11.296957 6.630945 13.539142 4.239528 10.842168 32 H 5.000702 4.212270 4.850055 5.696987 6.109410 33 H 3.203333 3.858879 6.155425 4.689025 3.870830 34 H 2.652596 4.637809 5.131037 6.083958 4.152123 35 H 6.461570 4.908333 5.741979 4.955836 6.609141 36 H 6.216824 5.797360 4.330177 6.435352 6.690348 37 H 7.054637 4.637130 5.940357 5.373353 7.667166 38 H 3.711502 5.709665 5.184116 5.675390 3.194760 39 H 4.733002 7.346772 3.365189 7.526792 4.397098 40 H 5.141961 8.525815 2.160836 10.024840 6.476587 41 H 5.849026 9.478218 2.144188 9.923612 5.704137 42 H 1.079001 6.980612 5.221262 8.245279 3.157658 43 H 7.642927 1.078080 9.843046 2.948932 8.494322 44 H 3.143705 8.506694 6.415684 8.531531 1.079247 45 H 8.959679 2.727824 11.376600 2.165671 9.370416 46 H 7.526844 4.058582 8.980961 2.148871 7.203767 47 H 10.717621 5.065693 13.249727 3.409663 10.746166 48 H 9.569903 5.907039 11.278690 3.410119 8.934451 26 27 28 29 30 26 C 0.000000 27 C 2.414286 0.000000 28 C 1.385599 2.789305 0.000000 29 C 2.788988 1.387258 2.426041 0.000000 30 C 2.415413 2.415572 1.404271 1.402569 0.000000 31 C 3.721175 3.722453 2.454910 2.454758 1.428386 32 H 6.817410 6.160700 8.088913 7.542410 8.414166 33 H 5.732907 5.050178 6.847256 6.285195 7.093899 34 H 7.079382 6.586537 8.308111 7.891711 8.675947 35 H 6.311310 4.733623 7.255111 5.927941 7.097898 36 H 7.742552 6.403151 8.807577 7.652076 8.775498 37 H 6.561171 5.543106 7.657901 6.802776 7.770521 38 H 6.974363 5.378739 7.841539 6.457390 7.622783 39 H 8.903686 7.168151 9.807565 8.257053 9.526459 40 H 11.176130 10.319590 12.424745 11.657933 12.653909 41 H 11.294668 9.615642 12.247944 10.712538 11.990016 42 H 9.176653 8.624654 10.303885 9.814402 10.602730 43 H 2.916114 4.327945 4.253009 5.326905 5.303612 44 H 9.589929 8.264242 10.310809 9.085493 10.084742 45 H 1.082787 3.403467 2.127117 3.871644 3.388077 46 H 3.393108 1.081458 3.870747 2.142875 3.396477 47 H 2.144637 3.872070 1.082765 3.407558 2.158815 48 H 3.871897 2.146406 3.407754 1.082910 2.157068 31 32 33 34 35 31 C 0.000000 32 H 9.815371 0.000000 33 H 8.413219 3.261484 0.000000 34 H 10.038503 2.641500 1.772634 0.000000 35 H 8.340612 3.058897 4.287406 4.780089 0.000000 36 H 10.057988 2.493585 4.733350 4.559081 1.773427 37 H 9.080396 2.465661 4.861428 4.903176 1.771196 38 H 8.793951 4.056292 2.604858 3.474813 3.515743 39 H 10.684271 4.329073 4.557497 4.596432 3.579705 40 H 14.017293 4.507977 6.172773 4.680341 6.455075 41 H 13.147116 5.808607 6.625826 6.133102 5.571309 42 H 11.876770 4.959959 3.592976 2.555878 6.886832 43 H 6.637126 5.140781 4.703219 5.418813 5.960513 44 H 11.066411 7.044960 4.763912 5.203188 7.216402 45 H 4.580164 6.848071 5.889838 7.060814 6.787623 46 H 4.594937 5.604960 4.620440 6.127939 3.852539 47 H 2.677795 8.961438 7.706597 9.120940 8.280776 48 H 2.677763 8.071874 6.804081 8.439358 6.126959 36 37 38 39 40 36 H 0.000000 37 H 1.768575 0.000000 38 H 4.026330 4.839961 0.000000 39 H 3.195174 4.735127 2.468199 0.000000 40 H 4.948023 6.143274 6.112856 4.947501 0.000000 41 H 4.534258 6.297412 4.824728 2.488159 4.297639 42 H 6.466141 7.223364 4.535285 5.374235 4.758003 43 H 6.825699 5.590669 6.706179 8.405788 9.357425 44 H 7.391172 8.423990 3.725685 4.810656 7.312410 45 H 8.060467 6.798912 7.468096 9.386128 11.192347 46 H 5.563857 4.902815 4.523788 6.177557 9.592275 47 H 9.796705 8.584010 8.850397 10.852800 13.310923 48 H 7.889384 7.194094 6.574251 8.252282 12.017607 41 42 43 44 45 41 H 0.000000 42 H 6.273941 0.000000 43 H 10.519509 7.644750 0.000000 44 H 6.015590 4.171198 9.309256 0.000000 45 H 11.711372 9.166402 2.249188 10.005063 0.000000 46 H 8.618864 8.134023 4.807137 7.596984 4.298387 47 H 13.287524 11.078132 4.695311 11.192523 2.446385 48 H 10.678279 10.259178 6.347747 9.116376 4.954532 46 47 48 46 H 0.000000 47 H 4.953512 0.000000 48 H 2.471321 4.303134 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): 0.2695389 0.0617007 0.0587592 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 3073.3503274157 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.22D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.001231 0.003086 -0.002039 Rot= 0.999999 0.001639 0.000220 -0.000214 Ang= 0.19 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2346 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2833 2652. Error on total polarization charges = 0.01978 SCF Done: E(RB3LYP) = -1795.82256571 A.U. after 13 cycles NFock= 13 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 -0.000043828 0.000465449 -0.000069294 2 9 0.000017970 0.000056037 -0.000198035 3 9 -0.000366705 -0.000080022 -0.000091935 4 8 0.000166834 -0.000046039 -0.000296438 5 7 -0.000180753 -0.000255739 -0.000045700 6 7 0.000297227 0.000209221 -0.000232122 7 7 0.000151387 0.000359861 0.000364718 8 7 0.000288452 0.000516395 0.000109267 9 7 0.000321638 -0.000565879 0.000066146 10 6 -0.000123461 -0.000105130 0.000271142 11 6 -0.000092490 -0.000013197 -0.000093698 12 6 0.000010598 -0.000240375 0.000133128 13 6 0.000014486 0.000146056 -0.000080907 14 6 -0.000042565 0.000027130 -0.000003299 15 6 -0.000072519 -0.000346709 0.000336264 16 6 0.000034901 -0.000056857 0.000305353 17 6 0.000154971 0.000015443 0.000175568 18 6 -0.000252490 0.000162506 -0.000024512 19 6 0.000025792 -0.000016448 0.000045832 20 6 -0.000191342 -0.000005564 -0.000049789 21 6 0.000156808 -0.000360418 -0.000061236 22 6 0.000147443 -0.000390819 0.000024035 23 6 0.000547430 0.000143558 0.000019549 24 6 -0.000068966 0.000084164 0.000006208 25 6 -0.000533539 -0.000162112 -0.000443630 26 6 0.000069571 -0.000020506 0.000170256 27 6 0.000015015 0.000006457 0.000048365 28 6 0.000104088 -0.000071360 0.000050615 29 6 0.000030431 -0.000022647 -0.000236163 30 6 0.000214255 -0.000492062 0.000195553 31 6 -0.000660460 0.001105351 -0.000168436 32 1 -0.000053836 0.000059516 -0.000050942 33 1 -0.000028371 -0.000039101 0.000039438 34 1 -0.000026124 -0.000017620 0.000053107 35 1 0.000004549 -0.000025352 -0.000075999 36 1 0.000062343 -0.000022214 0.000021948 37 1 0.000015881 0.000035215 0.000012788 38 1 -0.000093368 -0.000015304 0.000001584 39 1 -0.000051151 -0.000016473 -0.000071334 40 1 0.000008580 -0.000003013 0.000004331 41 1 0.000039317 0.000010086 -0.000020091 42 1 0.000027675 -0.000013667 -0.000054859 43 1 -0.000000088 -0.000037140 0.000006552 44 1 0.000016985 0.000019321 0.000009957 45 1 -0.000056916 0.000029153 -0.000085158 46 1 0.000043894 0.000046994 -0.000040470 47 1 -0.000020084 -0.000024071 0.000011676 48 1 -0.000029470 -0.000032072 0.000010668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105351 RMS 0.000204404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035701 RMS 0.000117814 Search for a local minimum. Step number 31 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 17 18 19 20 22 21 23 25 24 27 28 29 30 31 DE= -1.29D-04 DEPred=-1.34D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.4142D-01 6.5424D-01 Trust test= 9.63D-01 RLast= 2.18D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00003 0.00216 0.00333 0.00477 0.00544 Eigenvalues --- 0.00761 0.00890 0.01229 0.01484 0.01510 Eigenvalues --- 0.01646 0.01749 0.01767 0.01921 0.02049 Eigenvalues --- 0.02090 0.02113 0.02121 0.02144 0.02150 Eigenvalues --- 0.02164 0.02171 0.02179 0.02187 0.02228 Eigenvalues --- 0.02241 0.02256 0.02281 0.02284 0.02317 Eigenvalues --- 0.02435 0.02473 0.02554 0.02903 0.03790 Eigenvalues --- 0.04739 0.04793 0.05354 0.05441 0.05506 Eigenvalues --- 0.05605 0.06027 0.06113 0.06207 0.07118 Eigenvalues --- 0.07408 0.08549 0.09500 0.10064 0.12237 Eigenvalues --- 0.14034 0.15487 0.15691 0.15793 0.15985 Eigenvalues --- 0.15998 0.16002 0.16008 0.16017 0.16019 Eigenvalues --- 0.16034 0.16116 0.16161 0.17308 0.17623 Eigenvalues --- 0.18376 0.19169 0.19405 0.20021 0.21995 Eigenvalues --- 0.22167 0.22508 0.23103 0.23636 0.23767 Eigenvalues --- 0.24318 0.24628 0.24751 0.24882 0.24996 Eigenvalues --- 0.25030 0.25527 0.25802 0.26065 0.26649 Eigenvalues --- 0.26876 0.27488 0.28236 0.28790 0.30161 Eigenvalues --- 0.31146 0.32018 0.33677 0.34439 0.34558 Eigenvalues --- 0.34703 0.34895 0.34980 0.35040 0.35287 Eigenvalues --- 0.35579 0.35625 0.35672 0.35699 0.35776 Eigenvalues --- 0.35797 0.35814 0.36111 0.36119 0.36426 Eigenvalues --- 0.37217 0.38013 0.40545 0.41162 0.41751 Eigenvalues --- 0.42254 0.42912 0.43818 0.44712 0.45589 Eigenvalues --- 0.46168 0.46403 0.46923 0.47448 0.47545 Eigenvalues --- 0.47991 0.48956 0.49498 0.50294 0.51218 Eigenvalues --- 0.52163 0.53347 0.54651 0.57194 0.61530 Eigenvalues --- 0.62803 0.66376 1.45773 Eigenvalue 1 is 2.79D-05 Eigenvector: D92 D91 D90 D89 D15 1 0.49939 0.49328 0.48561 0.47950 -0.04386 D56 D13 D14 D54 D55 1 0.04302 -0.04188 -0.04175 0.04174 0.04123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 RFO step: Lambda=-4.35880982D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25646 0.00000 0.00000 0.00000 0.74354 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00979510 RMS(Int)= 0.00003403 Iteration 2 RMS(Cart)= 0.00005116 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33287 -0.00013 -0.00101 0.00000 -0.00101 3.33186 R2 3.25432 -0.00009 -0.00012 0.00000 -0.00012 3.25420 R3 2.58071 -0.00019 -0.00060 0.00000 -0.00060 2.58011 R4 2.56164 0.00039 0.00078 0.00000 0.00078 2.56241 R5 2.67925 0.00025 0.00078 0.00000 0.00078 2.68003 R6 1.84145 -0.00000 0.00001 0.00000 0.00001 1.84146 R7 2.57187 0.00012 0.00014 0.00000 0.00014 2.57201 R8 2.75747 0.00015 0.00032 0.00000 0.00032 2.75779 R9 2.54351 -0.00017 -0.00027 0.00000 -0.00027 2.54324 R10 2.45009 0.00031 0.00064 0.00000 0.00064 2.45073 R11 2.61383 -0.00005 -0.00026 0.00000 -0.00026 2.61357 R12 2.50184 0.00008 0.00014 0.00000 0.00014 2.50199 R13 2.50464 0.00036 0.00045 0.00000 0.00045 2.50509 R14 2.56629 -0.00009 -0.00017 0.00000 -0.00017 2.56612 R15 2.18609 0.00009 0.00014 0.00000 0.00014 2.18623 R16 2.97262 -0.00020 -0.00047 0.00000 -0.00047 2.97214 R17 2.93675 -0.00007 -0.00032 0.00000 -0.00032 2.93643 R18 2.91830 -0.00027 -0.00051 0.00000 -0.00051 2.91779 R19 2.90868 0.00002 -0.00012 0.00000 -0.00012 2.90856 R20 2.85736 0.00008 0.00033 0.00000 0.00033 2.85770 R21 2.06240 -0.00003 -0.00013 0.00000 -0.00013 2.06227 R22 2.06035 -0.00003 -0.00006 0.00000 -0.00006 2.06029 R23 2.05527 0.00006 0.00005 0.00000 0.00005 2.05532 R24 2.63697 -0.00005 0.00027 0.00000 0.00027 2.63724 R25 2.64440 -0.00008 -0.00035 0.00000 -0.00035 2.64406 R26 2.05805 0.00005 0.00004 0.00000 0.00004 2.05810 R27 2.06260 -0.00006 -0.00015 0.00000 -0.00015 2.06244 R28 2.06355 -0.00002 -0.00006 0.00000 -0.00006 2.06349 R29 2.61754 -0.00007 -0.00026 0.00000 -0.00026 2.61728 R30 2.63204 0.00002 0.00022 0.00000 0.00022 2.63226 R31 2.04327 0.00001 0.00002 0.00000 0.00002 2.04329 R32 2.59406 0.00005 0.00015 0.00000 0.00015 2.59421 R33 2.78574 -0.00004 0.00017 0.00000 0.00017 2.78591 R34 2.61671 0.00009 0.00027 0.00000 0.00027 2.61698 R35 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61548 -0.00007 -0.00034 0.00000 -0.00034 2.61514 R37 2.04517 0.00001 0.00000 0.00000 0.00000 2.04517 R38 2.03902 -0.00005 -0.00012 0.00000 -0.00012 2.03890 R39 2.03728 0.00001 -0.00005 0.00000 -0.00005 2.03722 R40 2.65585 0.00006 0.00023 0.00000 0.00023 2.65609 R41 2.65429 0.00004 0.00006 0.00000 0.00006 2.65435 R42 2.03948 0.00001 0.00001 0.00000 0.00001 2.03949 R43 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R44 2.04617 -0.00009 -0.00025 0.00000 -0.00025 2.04592 R45 2.62154 -0.00004 -0.00003 0.00000 -0.00003 2.62151 R46 2.04366 -0.00001 -0.00005 0.00000 -0.00005 2.04361 R47 2.65369 0.00008 0.00019 0.00000 0.00019 2.65388 R48 2.04613 -0.00001 -0.00005 0.00000 -0.00005 2.04608 R49 2.65047 0.00005 0.00007 0.00000 0.00007 2.65054 R50 2.04640 -0.00002 -0.00004 0.00000 -0.00004 2.04636 R51 2.69926 -0.00011 -0.00026 0.00000 -0.00026 2.69900 A1 1.55827 0.00006 0.00022 0.00000 0.00022 1.55849 A2 1.89134 -0.00010 -0.00151 0.00000 -0.00151 1.88984 A3 2.10374 0.00029 0.00106 0.00000 0.00106 2.10480 A4 1.90586 -0.00019 -0.00026 0.00000 -0.00026 1.90560 A5 2.27358 -0.00010 -0.00079 0.00000 -0.00079 2.27279 A6 1.96684 -0.00018 -0.00056 0.00000 -0.00056 1.96627 A7 1.79732 0.00023 0.00020 0.00000 0.00020 1.79752 A8 1.79868 -0.00003 -0.00017 0.00000 -0.00017 1.79852 A9 1.87128 -0.00003 -0.00031 0.00000 -0.00031 1.87097 A10 1.90225 0.00019 -0.00019 0.00000 -0.00019 1.90207 A11 1.92543 -0.00006 0.00014 0.00000 0.00014 1.92557 A12 1.92195 -0.00013 0.00012 0.00000 0.00012 1.92207 A13 1.90745 0.00015 0.00029 0.00000 0.00029 1.90774 A14 1.93447 -0.00011 -0.00007 0.00000 -0.00007 1.93440 A15 1.94852 0.00013 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-3.09510 0.00003 0.00365 0.00000 0.00365 -3.09145 D43 1.10214 -0.00001 0.00350 0.00000 0.00350 1.10564 D44 -0.99284 0.00000 0.00329 0.00000 0.00329 -0.98956 D45 -0.98231 0.00005 0.00405 0.00000 0.00405 -0.97825 D46 -3.06826 0.00001 0.00390 0.00000 0.00390 -3.06435 D47 1.11994 0.00002 0.00369 0.00000 0.00369 1.12364 D48 -3.10327 -0.00003 0.00181 0.00000 0.00181 -3.10146 D49 0.04855 -0.00003 0.00215 0.00000 0.00215 0.05070 D50 1.12663 -0.00005 0.00193 0.00000 0.00193 1.12856 D51 -2.00474 -0.00006 0.00227 0.00000 0.00227 -2.00247 D52 -0.99470 0.00009 0.00163 0.00000 0.00163 -0.99307 D53 2.15712 0.00009 0.00196 0.00000 0.00196 2.15908 D54 1.13265 -0.00001 -0.00080 0.00000 -0.00080 1.13186 D55 -0.97597 -0.00003 -0.00121 0.00000 -0.00121 -0.97718 D56 -3.05891 -0.00001 -0.00074 0.00000 -0.00074 -3.05965 D57 -1.08613 0.00001 -0.00105 0.00000 -0.00105 -1.08718 D58 3.08844 -0.00001 -0.00146 0.00000 -0.00146 3.08697 D59 1.00550 0.00001 -0.00100 0.00000 -0.00100 1.00450 D60 -3.11591 -0.00002 -0.00126 0.00000 -0.00126 -3.11717 D61 1.05865 -0.00004 -0.00167 0.00000 -0.00167 1.05698 D62 -1.02429 -0.00002 -0.00121 0.00000 -0.00121 -1.02550 D63 1.92998 -0.00015 -0.00647 0.00000 -0.00647 1.92352 D64 -1.25393 -0.00007 -0.00507 0.00000 -0.00507 -1.25900 D65 -2.15335 -0.00004 -0.00578 0.00000 -0.00578 -2.15913 D66 0.94592 0.00004 -0.00439 0.00000 -0.00439 0.94154 D67 -0.10722 -0.00003 -0.00561 0.00000 -0.00561 -0.11282 D68 2.99206 0.00005 -0.00421 0.00000 -0.00421 2.98784 D69 0.00773 -0.00000 -0.00007 0.00000 -0.00007 0.00766 D70 -3.13499 0.00000 0.00029 0.00000 0.00029 -3.13469 D71 3.13956 0.00000 -0.00039 0.00000 -0.00039 3.13917 D72 -0.00315 0.00001 -0.00003 0.00000 -0.00003 -0.00318 D73 3.13478 0.00000 -0.00006 0.00000 -0.00006 3.13472 D74 0.00196 0.00001 0.00017 0.00000 0.00017 0.00213 D75 0.00268 0.00000 0.00026 0.00000 0.00026 0.00294 D76 -3.13014 0.00001 0.00049 0.00000 0.00049 -3.12965 D77 -3.14100 -0.00000 0.00018 0.00000 0.00018 -3.14082 D78 0.00129 -0.00000 0.00014 0.00000 0.00014 0.00143 D79 0.00168 -0.00001 -0.00017 0.00000 -0.00017 0.00151 D80 -3.13921 -0.00001 -0.00021 0.00000 -0.00021 -3.13942 D81 -0.00083 -0.00001 -0.00028 0.00000 -0.00028 -0.00111 D82 -3.14061 0.00001 0.00013 0.00000 0.00013 -3.14048 D83 3.13188 -0.00001 -0.00050 0.00000 -0.00050 3.13138 D84 -0.00790 -0.00000 -0.00009 0.00000 -0.00009 -0.00799 D85 0.00392 -0.00020 -0.00251 0.00000 -0.00251 0.00141 D86 3.13739 -0.00003 0.00085 0.00000 0.00085 3.13824 D87 -3.13669 -0.00013 -0.00235 0.00000 -0.00235 -3.13904 D88 -0.00322 0.00004 0.00101 0.00000 0.00101 -0.00221 D89 -3.12997 0.00004 0.01353 0.00000 0.01353 -3.11643 D90 0.01286 0.00002 0.01305 0.00000 0.01305 0.02591 D91 0.01059 -0.00002 0.01337 0.00000 0.01337 0.02396 D92 -3.12977 -0.00005 0.01289 0.00000 0.01289 -3.11688 D93 -3.14122 -0.00001 -0.00023 0.00000 -0.00023 -3.14145 D94 0.00041 0.00000 0.00016 0.00000 0.00016 0.00057 D95 -0.00033 -0.00001 -0.00019 0.00000 -0.00019 -0.00052 D96 3.14130 0.00000 0.00019 0.00000 0.00019 3.14149 D97 3.14083 0.00001 0.00044 0.00000 0.00044 3.14127 D98 -0.00081 0.00000 0.00006 0.00000 0.00006 -0.00075 D99 -0.00256 0.00000 0.00004 0.00000 0.00004 -0.00251 D100 3.13899 -0.00001 -0.00035 0.00000 -0.00035 3.13865 D101 -3.14118 -0.00002 0.00036 0.00000 0.00036 -3.14081 D102 0.00196 -0.00002 0.00095 0.00000 0.00095 0.00292 D103 -0.00080 0.00001 0.00083 0.00000 0.00083 0.00004 D104 -3.14084 0.00000 0.00142 0.00000 0.00142 -3.13942 D105 3.14130 0.00002 -0.00025 0.00000 -0.00025 3.14105 D106 -0.00064 0.00002 0.00002 0.00000 0.00002 -0.00062 D107 0.00090 -0.00000 -0.00071 0.00000 -0.00071 0.00019 D108 -3.14103 -0.00000 -0.00044 0.00000 -0.00044 -3.14148 D109 0.00005 0.00001 -0.00026 0.00000 -0.00026 -0.00021 D110 -3.14092 -0.00001 0.00001 0.00000 0.00001 -3.14091 D111 3.14012 0.00002 -0.00084 0.00000 -0.00084 3.13928 D112 -0.00084 -0.00000 -0.00057 0.00000 -0.00057 -0.00142 D113 -0.00025 -0.00002 0.00002 0.00000 0.00002 -0.00023 D114 -3.14158 0.00000 0.00032 0.00000 0.00032 -3.14126 D115 -3.14150 -0.00002 -0.00025 0.00000 -0.00025 3.14144 D116 0.00036 0.00000 0.00005 0.00000 0.00005 0.00041 D117 0.00062 -0.00004 -0.00045 0.00000 -0.00045 0.00017 D118 -3.14154 -0.00005 -0.00039 0.00000 -0.00039 3.14125 D119 3.14158 -0.00001 -0.00071 0.00000 -0.00071 3.14087 D120 -0.00058 -0.00003 -0.00066 0.00000 -0.00066 -0.00123 D121 -0.00051 0.00004 0.00057 0.00000 0.00057 0.00005 D122 -3.14154 0.00006 0.00051 0.00000 0.00051 -3.14103 D123 3.14081 0.00002 0.00026 0.00000 0.00026 3.14107 D124 -0.00021 0.00003 0.00021 0.00000 0.00021 -0.00001 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.052437 0.001800 NO RMS Displacement 0.009797 0.001200 NO Predicted change in Energy=-1.876244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748131 -1.727042 2.545212 2 9 0 -3.578056 -1.143578 1.751372 3 9 0 -7.063294 -1.190250 -1.389412 4 8 0 -0.920951 0.301316 -1.307272 5 7 0 -2.134169 2.077412 0.718009 6 7 0 1.559787 -1.015196 0.214653 7 7 0 -1.820213 2.809257 -0.385750 8 7 0 -3.448360 3.831659 0.792085 9 7 0 8.708644 0.921918 -1.619092 10 6 0 -1.587562 -0.202434 -0.161326 11 6 0 -0.889033 -1.557656 0.224810 12 6 0 -1.444236 0.822285 0.997978 13 6 0 -3.075090 -0.467338 -0.479295 14 6 0 -0.811032 -2.518962 -0.974676 15 6 0 0.481774 -1.378133 0.837586 16 6 0 -3.992008 -0.922509 0.469222 17 6 0 -3.578745 -0.268873 -1.769501 18 6 0 2.665815 -0.973091 1.043954 19 6 0 -5.327357 -1.172857 0.200151 20 6 0 -4.912514 -0.505272 -2.094205 21 6 0 -3.106570 2.706304 1.403702 22 6 0 2.411219 -1.327365 2.345587 23 6 0 -5.760578 -0.953682 -1.096800 24 6 0 3.969997 -0.570480 0.486825 25 6 0 -2.637018 3.847458 -0.296698 26 6 0 5.131191 -0.539576 1.278166 27 6 0 4.071819 -0.205035 -0.865597 28 6 0 6.350842 -0.158345 0.742441 29 6 0 5.287731 0.178051 -1.412633 30 6 0 6.438669 0.204433 -0.611419 31 6 0 7.693556 0.598509 -1.168068 32 1 0 -1.517300 -2.016899 0.989876 33 1 0 -0.385787 1.042165 1.139410 34 1 0 -1.851075 0.430443 1.927428 35 1 0 -0.171315 -2.110352 -1.755659 36 1 0 -1.803851 -2.699048 -1.390646 37 1 0 -0.397968 -3.476785 -0.651707 38 1 0 -1.089433 1.259521 -1.362323 39 1 0 -2.898219 0.072691 -2.537189 40 1 0 -5.996828 -1.523425 0.974150 41 1 0 -5.285270 -0.347442 -3.097913 42 1 0 -3.522266 2.321035 2.321784 43 1 0 3.089357 -1.380194 3.181968 44 1 0 -2.642551 4.632937 -1.036815 45 1 0 5.089954 -0.816769 2.323923 46 1 0 3.184501 -0.225178 -1.483461 47 1 0 7.236581 -0.140250 1.364906 48 1 0 5.350680 0.457438 -2.456965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436948 0.000000 3 F 8.762863 4.691864 0.000000 4 O 4.662801 4.301538 6.321384 0.000000 5 N 5.110792 3.677965 6.278146 2.954349 0.000000 6 N 2.568466 5.364272 8.772753 3.194295 4.843852 7 N 5.980380 4.825164 6.670330 2.819157 1.361047 8 N 7.182141 5.068533 6.560964 4.822698 2.193164 9 N 9.366333 12.906947 15.914397 9.654609 11.151852 10 C 3.886546 2.916544 5.698037 1.418213 2.503938 11 C 2.844866 3.119727 6.392355 2.409165 3.873929 12 C 3.701280 2.997567 6.428355 2.420623 1.459361 13 C 5.035029 2.384565 4.154117 2.432425 2.965573 14 C 3.930361 4.120611 6.405331 2.841948 5.073709 15 C 1.763142 4.168002 7.869109 3.064083 4.335695 16 C 5.236977 1.365333 3.599862 3.753008 3.537369 17 C 6.282107 3.627900 3.624292 2.757288 3.712082 18 C 2.549457 6.286130 10.031151 4.474066 5.696635 19 C 6.535900 2.338204 2.353825 4.884867 4.585725 20 C 7.420230 4.120276 2.364695 4.147580 4.722076 21 C 5.984674 3.894196 6.216132 4.232054 1.345825 22 C 1.722050 6.021486 10.185059 5.205703 5.907798 23 C 7.498375 3.593264 1.355971 5.004129 5.062796 24 C 3.994373 7.674674 11.208831 5.282063 6.657749 25 C 7.114123 5.476365 6.794442 4.067096 2.101321 26 C 4.714520 8.742982 12.499793 6.634758 7.742600 27 C 4.999703 8.139409 11.190879 5.037779 6.799386 28 C 6.091073 10.028542 13.621626 7.569121 8.774658 29 C 6.316794 9.505777 12.426609 6.210799 7.951843 30 C 6.788015 10.379533 13.596082 7.393079 8.875189 31 C 8.211916 11.773157 14.866515 8.620756 10.115761 32 H 2.763198 2.364166 6.091175 3.317626 4.149436 33 H 3.306140 3.916957 7.481158 2.611802 2.075128 34 H 3.433988 2.343289 6.387120 3.368247 2.062848 35 H 4.414725 4.983954 6.962765 2.564985 5.244921 36 H 4.790447 3.929321 5.471583 3.128682 5.231644 37 H 3.820397 4.618615 7.085127 3.870055 5.978262 38 H 5.250241 4.654376 6.456712 0.974460 2.467427 39 H 6.508895 4.509240 4.501140 2.339777 3.898588 40 H 6.928504 2.568816 2.614341 5.856543 5.286943 41 H 8.375565 5.202304 2.605892 4.761781 5.510954 42 H 5.888390 3.511698 6.216187 4.900627 2.135008 43 H 2.450939 6.823269 11.135975 6.250066 6.731372 44 H 8.048415 6.482073 7.319618 4.669046 3.141427 45 H 4.441733 8.693044 12.713370 7.111024 7.946269 46 H 4.941832 7.552468 10.293567 4.142822 6.199729 47 H 6.783142 10.867953 14.600521 8.595397 9.651293 48 H 7.139831 9.999784 12.568266 6.378050 8.290219 6 7 8 9 10 6 N 0.000000 7 N 5.139195 0.000000 8 N 6.993351 2.254653 0.000000 9 N 7.630281 10.767545 12.730794 0.000000 10 C 3.272269 3.028990 4.543729 10.459498 0.000000 11 C 2.508203 4.506641 5.993052 10.082840 1.572791 12 C 3.607504 2.450331 3.621496 10.485225 1.553891 13 C 4.718453 3.509921 4.498568 11.919965 1.544027 14 C 3.049032 5.454833 7.099811 10.142936 2.575041 15 C 1.296873 4.932539 6.526098 8.888582 2.581133 16 C 5.558401 4.401562 4.796030 13.002673 2.587945 17 C 5.558630 3.805534 4.836640 12.345871 2.560362 18 C 1.383044 6.039425 7.780243 6.870128 4.487518 19 C 6.888963 5.338593 5.378308 14.307587 3.880523 20 C 6.890684 4.844301 5.411413 13.703961 3.857855 21 C 6.085909 2.206230 1.325639 12.325608 3.635582 22 C 2.315873 6.517428 7.960124 7.774028 4.851838 23 C 7.437165 5.494704 5.640365 14.599625 4.342067 24 C 2.465961 6.760958 8.631572 5.396009 5.607318 25 C 6.443606 1.323994 1.357930 11.791164 4.185846 26 C 3.756621 7.893372 9.641196 4.829931 6.879494 27 C 2.851948 6.635680 8.694590 4.830934 5.703034 28 C 4.895607 8.766164 10.580499 3.507568 7.989806 29 C 4.239040 7.648569 9.722598 3.506938 6.998584 30 C 5.096409 8.662862 10.624497 2.585145 8.049131 31 C 6.491462 9.798532 11.765957 1.156901 9.369855 32 H 3.327588 5.027513 6.162284 10.955057 2.149996 33 H 2.978786 2.739764 4.157074 9.504339 2.164533 34 H 4.081354 3.318207 3.925377 11.150202 2.198378 35 H 2.842219 5.366384 7.248277 9.384401 2.861434 36 H 4.089792 5.599242 7.079467 11.120977 2.791252 37 H 3.262331 6.450414 8.050017 10.159468 3.518093 38 H 3.831391 1.972161 4.101451 9.807254 1.956486 39 H 5.350697 3.644116 5.051392 11.674047 2.727315 40 H 7.611673 6.169730 5.933360 15.131276 4.740881 41 H 7.633727 5.415459 5.997600 14.128971 4.724152 42 H 6.434104 3.235132 2.151145 12.926066 4.034453 43 H 3.358239 7.374551 8.695786 7.741206 5.868416 44 H 7.150330 2.103790 2.153196 11.956602 5.025962 45 H 4.117095 8.260799 9.841606 5.627194 7.151439 46 H 2.479398 5.954824 8.101289 5.643614 4.951882 47 H 5.857867 9.684519 11.413682 3.492766 8.955375 48 H 4.865909 7.825772 9.968189 3.491947 7.337887 11 12 13 14 15 11 C 0.000000 12 C 2.563232 0.000000 13 C 2.542323 2.550520 0.000000 14 C 1.539142 3.931443 3.095242 0.000000 15 C 1.512228 2.928666 3.900642 2.501426 0.000000 16 C 3.176729 3.132895 1.395566 3.840848 4.511985 17 C 3.587867 3.661379 1.399174 3.654433 4.951281 18 C 3.694543 4.485310 5.961045 4.307325 2.230847 19 C 4.455042 4.437990 2.456036 4.856893 5.847604 20 C 4.761696 4.832490 2.446528 4.704301 6.201261 21 C 4.948598 2.545092 3.690349 6.183007 5.466199 22 C 3.929681 4.615364 6.230506 4.777756 2.449368 23 C 5.083640 5.115952 2.798158 5.192593 6.548967 24 C 4.965213 5.613822 7.111771 5.365706 3.597643 25 C 5.704619 3.500083 4.340819 6.657715 6.190337 26 C 6.195897 6.720820 8.392672 6.656071 4.744931 27 C 5.256293 5.912289 7.162146 5.404479 4.143116 28 C 7.392009 7.860673 9.509801 7.733915 5.995239 29 C 6.621654 7.179517 8.439456 6.682858 5.530137 30 C 7.582839 8.069207 9.538362 7.752871 6.331566 31 C 8.958235 9.393672 10.843162 9.060024 7.742064 32 H 1.091306 2.840136 2.643164 2.147171 2.104165 33 H 2.801574 1.090259 3.482981 4.163149 2.588745 34 H 2.788722 1.087628 2.845442 4.266484 3.146568 35 H 2.177808 4.219385 3.572186 1.089098 2.772650 36 H 2.179304 4.270203 2.725278 1.091399 3.454550 37 H 2.166214 4.722091 4.031561 1.091951 2.719610 38 H 3.239697 2.426537 2.775718 3.808504 3.776971 39 H 3.784641 3.895301 2.134910 3.676202 4.991829 40 H 5.162583 5.121427 3.429924 5.628632 6.481670 41 H 5.641986 5.735689 3.428765 5.407628 7.057569 42 H 5.135704 2.883907 3.977566 6.453139 5.649692 43 H 4.960228 5.493104 7.227626 5.812703 3.506511 44 H 6.556673 4.483013 5.148856 7.382951 7.029065 45 H 6.379927 6.865877 8.639912 6.971359 4.874387 46 H 4.613823 5.355364 6.344247 4.635147 3.744502 47 H 8.326731 8.741721 10.480393 8.711830 6.887513 48 H 7.084246 7.631555 8.704022 7.001631 6.158704 16 17 18 19 20 16 C 0.000000 17 C 2.368525 0.000000 18 C 6.682774 6.885199 0.000000 19 C 1.385002 2.784666 8.040069 0.000000 20 C 2.755464 1.392932 8.215714 2.425250 0.000000 21 C 3.850394 4.375368 6.854764 4.629074 5.080454 22 C 6.684757 7.343979 1.372799 8.031957 8.603759 23 C 2.362465 2.383671 8.694095 1.384847 1.383871 24 C 7.969803 7.884509 1.474239 9.321257 9.250134 25 C 5.017490 4.472155 7.290752 5.717372 5.230217 26 C 9.166994 9.231714 2.514135 10.533015 10.594814 27 C 8.204987 7.704040 2.492618 9.508786 9.072919 28 C 10.374639 10.242986 3.786047 11.734720 11.620246 29 C 9.532374 8.884902 3.772849 10.821558 10.245802 30 C 10.546886 10.095234 4.285004 11.874130 11.469599 31 C 11.897336 11.321609 5.713243 13.211886 12.688146 32 H 2.755531 3.862553 4.311717 3.981533 4.829498 33 H 4.161000 4.513930 3.658229 5.496148 5.774261 34 H 2.922402 4.140190 4.811728 4.199833 5.140185 35 H 4.578074 3.873218 4.144937 5.593644 5.016958 36 H 3.376867 3.033073 5.374394 4.156319 3.869294 37 H 4.549498 4.653763 4.304708 5.507506 5.593909 38 H 4.067032 2.949314 4.987645 5.130086 4.273885 39 H 3.350419 1.081261 6.699009 3.865893 2.141882 40 H 2.152988 3.866349 8.680387 1.081741 3.409865 41 H 3.837666 2.164042 8.987004 3.400045 1.082260 42 H 3.764733 4.842461 7.125760 4.468441 5.424183 43 H 7.596986 8.379479 2.217257 8.931702 9.624627 44 H 5.912035 5.043910 7.995992 6.515022 5.715942 45 H 9.270012 9.602221 2.745762 10.637555 10.939207 46 H 7.470041 6.769432 2.686305 8.728366 8.124845 47 H 11.291385 11.261098 4.657096 12.659995 12.637215 48 H 9.886994 8.985252 4.638033 11.123786 10.314629 21 22 23 24 25 21 C 0.000000 22 C 6.899539 0.000000 23 C 5.166408 8.875130 0.000000 24 C 7.852120 2.541193 9.866043 0.000000 25 C 2.100969 7.697088 5.783401 7.986534 0.000000 26 C 8.855067 3.026260 11.155384 1.405542 9.059323 27 C 8.071857 3.785356 9.863567 1.404622 7.858425 28 C 9.903844 4.411045 12.276069 2.429736 9.894842 29 C 9.208045 4.966368 11.110612 2.429950 8.804062 30 C 10.071329 5.225959 12.263705 2.810867 9.784620 31 C 11.300421 6.630071 13.543562 4.239115 10.864424 32 H 5.000568 4.212680 4.846654 5.696983 6.107350 33 H 3.200292 3.859117 6.154057 4.690346 3.872998 34 H 2.651433 4.629460 5.132833 6.079643 4.152159 35 H 6.465096 4.909457 5.745593 4.954837 6.610882 36 H 6.222804 5.797221 4.334551 6.433741 6.689367 37 H 7.056332 4.636303 5.943210 5.368611 7.667067 38 H 3.716573 5.717967 5.175747 5.689120 3.198123 39 H 4.744465 7.347912 3.364708 7.531980 4.397373 40 H 5.140886 8.521417 2.160846 10.024131 6.461405 41 H 5.859747 9.477758 2.144270 9.927742 5.697124 42 H 1.078938 6.965460 5.236461 8.237836 3.157542 43 H 7.632248 1.078052 9.839265 2.948722 8.498284 44 H 3.143780 8.515071 6.398124 8.551188 1.079251 45 H 8.968938 2.727049 11.377791 2.165615 9.398338 46 H 7.517105 4.058866 8.983020 2.149015 7.203114 47 H 10.727775 5.065086 13.253219 3.409794 10.777324 48 H 9.564896 5.906814 11.282790 3.410102 8.942165 26 27 28 29 30 26 C 0.000000 27 C 2.414520 0.000000 28 C 1.385600 2.789608 0.000000 29 C 2.789245 1.387243 2.426460 0.000000 30 C 2.415281 2.415420 1.404371 1.402604 0.000000 31 C 3.720888 3.722116 2.454740 2.454504 1.428248 32 H 6.816746 6.161484 8.088455 7.543096 8.414030 33 H 5.740924 5.044384 6.854267 6.280797 7.095097 34 H 7.079161 6.579171 8.307967 7.885572 8.672755 35 H 6.307773 4.735676 7.251853 5.929219 7.096436 36 H 7.738261 6.404629 8.803650 7.653020 8.773627 37 H 6.551580 5.543383 7.648668 6.801764 7.764831 38 H 6.993218 5.387966 7.861175 6.468410 7.638678 39 H 8.910850 7.173060 9.816032 8.263505 9.534330 40 H 11.175563 10.319907 12.425059 11.659032 12.654688 41 H 11.299984 9.620739 12.254925 10.719359 11.997415 42 H 9.173579 8.614554 10.301452 9.805829 10.597354 43 H 2.915508 4.327703 4.252234 5.326474 5.302709 44 H 9.620036 8.277563 10.344238 9.103659 10.112426 45 H 1.082656 3.403506 2.127074 3.871773 3.387937 46 H 3.393381 1.081432 3.871024 2.142705 3.396268 47 H 2.144680 3.872346 1.082739 3.407940 2.159012 48 H 3.872133 2.146347 3.408182 1.082889 2.157260 31 32 33 34 35 31 C 0.000000 32 H 9.815138 0.000000 33 H 8.414099 3.265050 0.000000 34 H 10.035453 2.641949 1.772638 0.000000 35 H 8.339028 3.059145 4.285532 4.779368 0.000000 36 H 10.056051 2.492854 4.733789 4.561311 1.773407 37 H 9.074547 2.465556 4.860983 4.902029 1.771220 38 H 8.809970 4.055963 2.607878 3.477057 3.514783 39 H 10.692833 4.325912 4.557365 4.599707 3.579452 40 H 14.018499 4.506655 6.171981 4.681197 6.460104 41 H 13.155571 5.804714 6.625016 6.136192 5.573332 42 H 11.871850 4.961002 3.587620 2.553964 6.891415 43 H 6.636017 5.141202 4.702818 5.409265 5.961986 44 H 11.096348 7.042300 4.766821 5.203280 7.217734 45 H 4.579929 6.846590 5.902749 7.063330 6.782130 46 H 4.594509 5.606656 4.607880 6.117273 3.858688 47 H 2.677788 8.960630 7.716829 9.122917 8.276240 48 H 2.677727 8.072930 6.795798 8.431424 6.130074 36 37 38 39 40 36 H 0.000000 37 H 1.768449 0.000000 38 H 4.022619 4.838976 0.000000 39 H 3.192921 4.733401 2.461825 0.000000 40 H 4.955341 6.148680 6.106260 4.947572 0.000000 41 H 4.534875 6.297812 4.816601 2.487757 4.297784 42 H 6.475825 7.226175 4.540718 5.390185 4.766492 43 H 6.825809 5.590545 6.714236 8.406588 9.351671 44 H 7.388275 8.423423 3.728011 4.807528 7.293555 45 H 8.053914 6.785819 7.488939 9.393214 11.190978 46 H 5.568869 4.909057 4.526093 6.180498 9.592815 47 H 9.791319 8.572370 8.872409 10.862130 13.311235 48 H 7.892259 7.196111 6.581538 8.258257 12.019248 41 42 43 44 45 41 H 0.000000 42 H 6.293017 0.000000 43 H 10.518454 7.625784 0.000000 44 H 6.003021 4.171208 9.317223 0.000000 45 H 11.715880 9.166032 2.248572 10.039197 0.000000 46 H 8.623133 8.120579 4.807218 7.599691 4.298476 47 H 13.294978 11.078191 4.694533 11.231599 2.446507 48 H 10.685602 10.248834 6.347286 9.129258 4.954640 46 47 48 46 H 0.000000 47 H 4.953762 0.000000 48 H 2.471034 4.303551 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): 0.2700896 0.0616373 0.0587321 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 3073.4743009753 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.20D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000423 0.000656 0.000672 Rot= 1.000000 0.000408 0.000045 0.000046 Ang= 0.05 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1457 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1639 721. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258403 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.000002129 0.000135132 -0.000023164 2 9 0.000019117 0.000012074 -0.000043519 3 9 -0.000142094 -0.000023966 -0.000037852 4 8 0.000021654 -0.000028828 -0.000098993 5 7 -0.000074777 0.000014611 0.000031772 6 7 0.000076887 0.000050330 -0.000038305 7 7 0.000013769 0.000127349 0.000152334 8 7 0.000130274 0.000193365 0.000062867 9 7 -0.000005857 -0.000183809 0.000055057 10 6 -0.000011792 -0.000078811 0.000059563 11 6 -0.000008510 0.000039407 -0.000024494 12 6 0.000011340 -0.000099365 0.000014998 13 6 0.000031773 0.000035676 0.000027123 14 6 -0.000029202 0.000022943 0.000038528 15 6 -0.000039583 -0.000085492 0.000054699 16 6 0.000055302 -0.000006339 0.000043435 17 6 0.000056672 0.000014408 0.000055087 18 6 -0.000025254 0.000081988 0.000006767 19 6 -0.000071226 -0.000000496 -0.000046934 20 6 -0.000068809 -0.000004746 -0.000023369 21 6 0.000048639 -0.000169179 -0.000063053 22 6 0.000034077 -0.000135610 -0.000015515 23 6 0.000208936 0.000027650 0.000073740 24 6 -0.000037110 0.000012759 -0.000006433 25 6 -0.000158885 -0.000083527 -0.000207152 26 6 0.000014548 -0.000000215 0.000020707 27 6 0.000005454 -0.000025157 0.000077914 28 6 0.000008908 -0.000009630 -0.000036274 29 6 0.000008323 0.000000751 -0.000071405 30 6 0.000058769 -0.000141031 0.000084046 31 6 -0.000064297 0.000341346 -0.000094086 32 1 -0.000024575 -0.000008588 -0.000001452 33 1 -0.000005599 -0.000009044 0.000041169 34 1 -0.000022846 -0.000010202 0.000014277 35 1 -0.000005825 -0.000011791 -0.000025422 36 1 0.000005172 -0.000013833 -0.000003912 37 1 0.000020404 0.000000498 -0.000013873 38 1 -0.000014350 0.000024085 -0.000008876 39 1 -0.000028097 -0.000007966 -0.000033118 40 1 0.000017188 -0.000001321 0.000008711 41 1 0.000025341 0.000006957 -0.000002085 42 1 0.000006096 -0.000017881 -0.000007219 43 1 0.000009376 -0.000007586 0.000013690 44 1 -0.000002888 0.000019053 0.000011470 45 1 -0.000046097 0.000001836 -0.000005285 46 1 0.000007865 0.000021415 -0.000030597 47 1 -0.000005110 -0.000007372 0.000006949 48 1 -0.000005227 -0.000011849 0.000007487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341346 RMS 0.000067024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284213 RMS 0.000039573 Search for a local minimum. Step number 32 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 17 18 19 20 22 21 23 25 24 27 28 29 30 31 32 DE= -1.83D-05 DEPred=-1.88D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 2.3784D-01 1.3926D-01 Trust test= 9.76D-01 RLast= 4.64D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00001 0.00206 0.00327 0.00459 0.00548 Eigenvalues --- 0.00760 0.00883 0.01117 0.01434 0.01501 Eigenvalues --- 0.01585 0.01730 0.01766 0.01904 0.02048 Eigenvalues --- 0.02085 0.02114 0.02136 0.02144 0.02149 Eigenvalues --- 0.02163 0.02171 0.02179 0.02186 0.02228 Eigenvalues --- 0.02241 0.02255 0.02281 0.02284 0.02319 Eigenvalues --- 0.02430 0.02473 0.02562 0.02909 0.03762 Eigenvalues --- 0.04732 0.04776 0.05132 0.05385 0.05497 Eigenvalues --- 0.05633 0.06008 0.06084 0.06519 0.06970 Eigenvalues --- 0.07438 0.08480 0.09488 0.10073 0.11600 Eigenvalues --- 0.13702 0.15369 0.15544 0.15777 0.15979 Eigenvalues --- 0.15998 0.16000 0.16002 0.16007 0.16020 Eigenvalues --- 0.16031 0.16060 0.16173 0.17062 0.17612 Eigenvalues --- 0.18195 0.19057 0.19277 0.20014 0.21311 Eigenvalues --- 0.22060 0.22465 0.23065 0.23218 0.23763 Eigenvalues --- 0.24298 0.24552 0.24717 0.24888 0.24983 Eigenvalues --- 0.25118 0.25452 0.25673 0.26028 0.26448 Eigenvalues --- 0.26866 0.27047 0.27479 0.28822 0.30100 Eigenvalues --- 0.31188 0.31919 0.33489 0.34245 0.34557 Eigenvalues --- 0.34691 0.34916 0.34948 0.34983 0.35320 Eigenvalues --- 0.35559 0.35592 0.35645 0.35698 0.35771 Eigenvalues --- 0.35792 0.35803 0.36094 0.36146 0.36254 Eigenvalues --- 0.37030 0.37833 0.40374 0.41144 0.41664 Eigenvalues --- 0.42139 0.42906 0.43805 0.44642 0.45594 Eigenvalues --- 0.45925 0.46330 0.46896 0.47415 0.47540 Eigenvalues --- 0.47986 0.48811 0.49113 0.50109 0.50933 Eigenvalues --- 0.51996 0.53204 0.53780 0.56374 0.60440 Eigenvalues --- 0.62759 0.65919 1.44507 Eigenvalue 1 is 7.19D-06 Eigenvector: D92 D91 D90 D89 D15 1 -0.50139 -0.49648 -0.48219 -0.47728 0.05726 D13 D14 D102 D86 D6 1 0.05633 0.05399 -0.04468 -0.04286 -0.04285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 RFO step: Lambda=-1.15533173D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28320 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.71680 0.00000 Iteration 1 RMS(Cart)= 0.00242270 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000313 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 3.33186 -0.00003 -0.00025 0.00000 -0.00025 3.33160 R2 3.25420 -0.00004 -0.00003 0.00000 -0.00003 3.25417 R3 2.58011 -0.00004 -0.00015 0.00000 -0.00015 2.57996 R4 2.56241 0.00015 0.00019 0.00000 0.00019 2.56261 R5 2.68003 0.00009 0.00019 0.00000 0.00019 2.68023 R6 1.84146 0.00003 0.00000 0.00000 0.00000 1.84147 R7 2.57201 0.00003 0.00003 0.00000 0.00003 2.57204 R8 2.75779 0.00010 0.00008 0.00000 0.00008 2.75787 R9 2.54324 -0.00011 -0.00007 0.00000 -0.00007 2.54317 R10 2.45073 0.00008 0.00016 0.00000 0.00016 2.45089 R11 2.61357 -0.00001 -0.00006 0.00000 -0.00006 2.61351 R12 2.50199 -0.00000 0.00004 0.00000 0.00004 2.50202 R13 2.50509 0.00013 0.00011 0.00000 0.00011 2.50521 R14 2.56612 -0.00001 -0.00004 0.00000 -0.00004 2.56607 R15 2.18623 -0.00008 0.00003 0.00000 0.00003 2.18626 R16 2.97214 -0.00008 -0.00012 0.00000 -0.00012 2.97203 R17 2.93643 0.00000 -0.00008 0.00000 -0.00008 2.93635 R18 2.91779 -0.00011 -0.00013 0.00000 -0.00013 2.91766 R19 2.90856 0.00000 -0.00003 0.00000 -0.00003 2.90853 R20 2.85770 0.00001 0.00008 0.00000 0.00008 2.85778 R21 2.06227 0.00002 -0.00003 0.00000 -0.00003 2.06224 R22 2.06029 -0.00000 -0.00001 0.00000 -0.00001 2.06028 R23 2.05532 0.00002 0.00001 0.00000 0.00001 2.05533 R24 2.63724 -0.00005 0.00007 0.00000 0.00007 2.63730 R25 2.64406 -0.00002 -0.00009 0.00000 -0.00009 2.64397 R26 2.05810 0.00001 0.00001 0.00000 0.00001 2.05811 R27 2.06244 -0.00000 -0.00004 0.00000 -0.00004 2.06241 R28 2.06349 0.00000 -0.00001 0.00000 -0.00001 2.06347 R29 2.61728 0.00002 -0.00007 0.00000 -0.00007 2.61721 R30 2.63226 0.00001 0.00005 0.00000 0.00005 2.63231 R31 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R32 2.59421 0.00000 0.00004 0.00000 0.00004 2.59425 R33 2.78591 -0.00006 0.00004 0.00000 0.00004 2.78595 R34 2.61698 -0.00003 0.00007 0.00000 0.00007 2.61705 R35 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04420 R36 2.61514 -0.00001 -0.00008 0.00000 -0.00008 2.61505 R37 2.04517 -0.00001 0.00000 0.00000 0.00000 2.04518 R38 2.03890 -0.00000 -0.00003 0.00000 -0.00003 2.03887 R39 2.03722 0.00002 -0.00001 0.00000 -0.00001 2.03721 R40 2.65609 -0.00003 0.00006 0.00000 0.00006 2.65615 R41 2.65435 -0.00002 0.00002 0.00000 0.00002 2.65437 R42 2.03949 0.00001 0.00000 0.00000 0.00000 2.03949 R43 2.61840 0.00001 0.00000 0.00000 0.00000 2.61840 R44 2.04592 -0.00000 -0.00006 0.00000 -0.00006 2.04586 R45 2.62151 0.00000 -0.00001 0.00000 -0.00001 2.62150 R46 2.04361 0.00001 -0.00001 0.00000 -0.00001 2.04360 R47 2.65388 -0.00001 0.00005 0.00000 0.00005 2.65392 R48 2.04608 -0.00000 -0.00001 0.00000 -0.00001 2.04607 R49 2.65054 0.00001 0.00002 0.00000 0.00002 2.65055 R50 2.04636 -0.00001 -0.00001 0.00000 -0.00001 2.04635 R51 2.69900 -0.00000 -0.00006 0.00000 -0.00006 2.69893 A1 1.55849 0.00003 0.00005 0.00000 0.00005 1.55855 A2 1.88984 0.00000 -0.00037 0.00000 -0.00037 1.88946 A3 2.10480 0.00009 0.00026 0.00000 0.00026 2.10506 A4 1.90560 -0.00006 -0.00007 0.00000 -0.00007 1.90554 A5 2.27279 -0.00004 -0.00020 0.00000 -0.00020 2.27259 A6 1.96627 -0.00004 -0.00014 0.00000 -0.00014 1.96613 A7 1.79752 0.00009 0.00005 0.00000 0.00005 1.79757 A8 1.79852 -0.00000 -0.00004 0.00000 -0.00004 1.79847 A9 1.87097 -0.00000 -0.00008 0.00000 -0.00008 1.87089 A10 1.90207 0.00007 -0.00005 0.00000 -0.00005 1.90202 A11 1.92557 -0.00002 0.00004 0.00000 0.00004 1.92560 A12 1.92207 -0.00004 0.00003 0.00000 0.00003 1.92210 A13 1.90774 0.00004 0.00007 0.00000 0.00007 1.90782 A14 1.93440 -0.00004 -0.00002 0.00000 -0.00002 1.93438 A15 1.94911 0.00002 0.00015 0.00000 0.00015 1.94925 A16 1.98208 -0.00003 -0.00004 0.00000 -0.00004 1.98204 A17 1.85358 -0.00000 -0.00017 0.00000 -0.00017 1.85341 A18 1.92197 0.00002 0.00001 0.00000 0.00001 1.92198 A19 1.88882 -0.00001 0.00002 0.00000 0.00002 1.88884 A20 1.86267 0.00000 0.00003 0.00000 0.00003 1.86270 A21 1.96106 0.00005 -0.00013 0.00000 -0.00013 1.96093 A22 1.88641 -0.00001 0.00013 0.00000 0.00013 1.88655 A23 1.87230 -0.00002 -0.00009 0.00000 -0.00009 1.87221 A24 1.89581 0.00000 -0.00007 0.00000 -0.00007 1.89574 A25 1.94494 -0.00002 0.00016 0.00000 0.00016 1.94510 A26 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90176 A27 2.15193 -0.00008 -0.00019 0.00000 -0.00019 2.15174 A28 2.10872 0.00006 0.00008 0.00000 0.00008 2.10880 A29 2.02249 0.00003 0.00011 0.00000 0.00011 2.02260 A30 1.93294 0.00003 0.00014 0.00000 0.00014 1.93309 A31 1.93262 0.00001 -0.00001 0.00000 -0.00001 1.93261 A32 1.91402 0.00001 -0.00014 0.00000 -0.00014 1.91387 A33 1.89962 -0.00002 0.00001 0.00000 0.00001 1.89963 A34 1.89547 -0.00002 0.00001 0.00000 0.00001 1.89548 A35 1.88820 -0.00001 -0.00001 0.00000 -0.00001 1.88819 A36 1.97688 -0.00000 0.00008 0.00000 0.00008 1.97696 A37 2.10123 -0.00004 0.00010 0.00000 0.00010 2.10133 A38 2.20444 0.00005 -0.00016 0.00000 -0.00016 2.20428 A39 2.08503 -0.00004 -0.00003 0.00000 -0.00003 2.08500 A40 2.03252 0.00004 0.00013 0.00000 0.00013 2.03265 A41 2.16564 -0.00000 -0.00010 0.00000 -0.00010 2.16554 A42 2.13596 -0.00001 -0.00001 0.00000 -0.00001 2.13595 A43 2.06343 0.00005 0.00015 0.00000 0.00015 2.06358 A44 2.08375 -0.00004 -0.00014 0.00000 -0.00014 2.08362 A45 1.99585 0.00004 0.00010 0.00000 0.00010 1.99595 A46 2.08193 0.00003 0.00004 0.00000 0.00004 2.08197 A47 2.20540 -0.00007 -0.00014 0.00000 -0.00014 2.20526 A48 2.04311 -0.00002 -0.00003 0.00000 -0.00003 2.04309 A49 2.11328 -0.00001 0.00008 0.00000 0.00008 2.11336 A50 2.12679 0.00003 -0.00005 0.00000 -0.00005 2.12674 A51 2.06437 -0.00001 -0.00010 0.00000 -0.00010 2.06427 A52 2.11909 -0.00002 -0.00000 0.00000 -0.00000 2.11909 A53 2.09972 0.00003 0.00010 0.00000 0.00010 2.09982 A54 1.92614 0.00003 0.00007 0.00000 0.00007 1.92620 A55 2.14725 -0.00003 -0.00003 0.00000 -0.00003 2.14722 A56 2.20979 0.00000 -0.00004 0.00000 -0.00004 2.20975 A57 1.92721 -0.00002 -0.00008 0.00000 -0.00008 1.92713 A58 2.10156 0.00001 0.00001 0.00000 0.00001 2.10157 A59 2.25440 0.00001 0.00008 0.00000 0.00008 2.25448 A60 2.06579 -0.00000 -0.00009 0.00000 -0.00009 2.06570 A61 2.08260 -0.00002 -0.00003 0.00000 -0.00003 2.08257 A62 2.13479 0.00002 0.00012 0.00000 0.00012 2.13491 A63 2.12244 -0.00007 -0.00004 0.00000 -0.00004 2.12240 A64 2.09329 0.00006 0.00001 0.00000 0.00001 2.09330 A65 2.06745 0.00001 0.00003 0.00000 0.00003 2.06748 A66 1.99699 -0.00007 -0.00001 0.00000 -0.00001 1.99698 A67 2.12673 0.00005 -0.00005 0.00000 -0.00005 2.12668 A68 2.15946 0.00002 0.00006 0.00000 0.00006 2.15952 A69 2.11247 0.00000 -0.00000 0.00000 -0.00000 2.11247 A70 2.10218 -0.00005 -0.00002 0.00000 -0.00002 2.10216 A71 2.06853 0.00005 0.00003 0.00000 0.00003 2.06855 A72 2.11188 0.00001 0.00000 0.00000 0.00000 2.11188 A73 2.07805 0.00003 0.00005 0.00000 0.00005 2.07811 A74 2.09326 -0.00004 -0.00005 0.00000 -0.00005 2.09320 A75 2.09307 -0.00001 -0.00008 0.00000 -0.00008 2.09299 A76 2.09717 -0.00001 0.00003 0.00000 0.00003 2.09719 A77 2.09295 0.00002 0.00005 0.00000 0.00005 2.09300 A78 2.09343 -0.00002 -0.00006 0.00000 -0.00006 2.09337 A79 2.09727 0.00000 -0.00001 0.00000 -0.00001 2.09726 A80 2.09248 0.00002 0.00007 0.00000 0.00007 2.09255 A81 2.08807 0.00001 0.00011 0.00000 0.00011 2.08817 A82 2.09664 0.00003 -0.00005 0.00000 -0.00005 2.09660 A83 2.09847 -0.00004 -0.00006 0.00000 -0.00006 2.09841 A84 3.14272 -0.00016 -0.00118 0.00000 -0.00118 3.14153 A85 3.13704 0.00028 0.00285 0.00000 0.00285 3.13989 D1 0.01062 -0.00006 -0.00075 0.00000 -0.00075 0.00987 D2 3.11632 -0.00004 -0.00045 0.00000 -0.00045 3.11586 D3 -0.00638 0.00006 0.00074 0.00000 0.00074 -0.00564 D4 3.13949 0.00002 -0.00000 0.00000 -0.00000 3.13949 D5 -2.77012 0.00001 -0.00257 0.00000 -0.00257 -2.77269 D6 -0.69024 -0.00000 -0.00260 0.00000 -0.00260 -0.69285 D7 1.43736 -0.00003 -0.00263 0.00000 -0.00263 1.43473 D8 3.14056 -0.00004 0.00035 0.00000 0.00035 3.14091 D9 -0.00229 -0.00005 -0.00053 0.00000 -0.00053 -0.00283 D10 -1.01089 -0.00001 0.00157 0.00000 0.00157 -1.00932 D11 1.08068 0.00002 0.00149 0.00000 0.00149 1.08217 D12 3.12894 -0.00000 0.00151 0.00000 0.00151 3.13046 D13 2.13226 0.00000 0.00266 0.00000 0.00266 2.13493 D14 -2.05935 0.00003 0.00258 0.00000 0.00258 -2.05677 D15 -0.01109 0.00001 0.00261 0.00000 0.00261 -0.00849 D16 -0.00037 -0.00003 0.00020 0.00000 0.00020 -0.00017 D17 -3.13719 0.00002 0.00014 0.00000 0.00014 -3.13704 D18 3.13981 -0.00004 -0.00080 0.00000 -0.00080 3.13901 D19 0.00299 0.00001 -0.00085 0.00000 -0.00085 0.00213 D20 -0.01175 0.00004 0.00054 0.00000 0.00054 -0.01121 D21 -3.11492 0.00002 0.00022 0.00000 0.00022 -3.11470 D22 0.00680 0.00001 0.00005 0.00000 0.00005 0.00685 D23 -3.13585 -0.00001 0.00001 0.00000 0.00001 -3.13584 D24 0.00429 0.00011 0.00071 0.00000 0.00071 0.00500 D25 -3.13900 -0.00002 0.00007 0.00000 0.00007 -3.13893 D26 0.00279 0.00009 0.00022 0.00000 0.00022 0.00301 D27 3.13940 0.00004 0.00028 0.00000 0.00028 3.13968 D28 -0.00453 -0.00012 -0.00060 0.00000 -0.00060 -0.00513 D29 3.13880 0.00000 0.00005 0.00000 0.00005 3.13885 D30 -0.91563 0.00001 0.00062 0.00000 0.00062 -0.91501 D31 1.27047 0.00004 0.00072 0.00000 0.00072 1.27119 D32 -2.97107 0.00002 0.00062 0.00000 0.00062 -2.97045 D33 -2.98258 -0.00004 0.00070 0.00000 0.00070 -2.98188 D34 -0.79648 -0.00002 0.00080 0.00000 0.00080 -0.79568 D35 1.24517 -0.00004 0.00071 0.00000 0.00071 1.24588 D36 1.17154 0.00001 0.00065 0.00000 0.00065 1.17220 D37 -2.92554 0.00004 0.00075 0.00000 0.00075 -2.92479 D38 -0.88390 0.00002 0.00066 0.00000 0.00066 -0.88324 D39 1.14399 0.00000 0.00101 0.00000 0.00101 1.14500 D40 -0.94211 -0.00002 0.00097 0.00000 0.00097 -0.94114 D41 -3.03730 -0.00001 0.00092 0.00000 0.00092 -3.03639 D42 -3.09145 0.00002 0.00090 0.00000 0.00090 -3.09055 D43 1.10564 -0.00001 0.00086 0.00000 0.00086 1.10650 D44 -0.98956 0.00001 0.00081 0.00000 0.00081 -0.98875 D45 -0.97825 0.00001 0.00100 0.00000 0.00100 -0.97725 D46 -3.06435 -0.00002 0.00097 0.00000 0.00097 -3.06339 D47 1.12364 -0.00000 0.00091 0.00000 0.00091 1.12455 D48 -3.10146 -0.00001 0.00045 0.00000 0.00045 -3.10101 D49 0.05070 -0.00002 0.00053 0.00000 0.00053 0.05123 D50 1.12856 -0.00003 0.00048 0.00000 0.00048 1.12904 D51 -2.00247 -0.00003 0.00056 0.00000 0.00056 -2.00190 D52 -0.99307 0.00003 0.00040 0.00000 0.00040 -0.99267 D53 2.15908 0.00003 0.00049 0.00000 0.00049 2.15957 D54 1.13186 -0.00001 -0.00020 0.00000 -0.00020 1.13166 D55 -0.97718 -0.00001 -0.00030 0.00000 -0.00030 -0.97748 D56 -3.05965 -0.00001 -0.00018 0.00000 -0.00018 -3.05984 D57 -1.08718 -0.00000 -0.00026 0.00000 -0.00026 -1.08744 D58 3.08697 -0.00001 -0.00036 0.00000 -0.00036 3.08661 D59 1.00450 -0.00001 -0.00025 0.00000 -0.00025 1.00425 D60 -3.11717 -0.00001 -0.00031 0.00000 -0.00031 -3.11748 D61 1.05698 -0.00001 -0.00041 0.00000 -0.00041 1.05657 D62 -1.02550 -0.00001 -0.00030 0.00000 -0.00030 -1.02579 D63 1.92352 -0.00004 -0.00160 0.00000 -0.00160 1.92192 D64 -1.25900 -0.00002 -0.00125 0.00000 -0.00125 -1.26026 D65 -2.15913 -0.00001 -0.00143 0.00000 -0.00143 -2.16056 D66 0.94154 0.00001 -0.00108 0.00000 -0.00108 0.94045 D67 -0.11282 -0.00001 -0.00139 0.00000 -0.00139 -0.11421 D68 2.98784 0.00001 -0.00104 0.00000 -0.00104 2.98680 D69 0.00766 -0.00000 -0.00002 0.00000 -0.00002 0.00764 D70 -3.13469 -0.00000 0.00007 0.00000 0.00007 -3.13462 D71 3.13917 -0.00000 -0.00010 0.00000 -0.00010 3.13907 D72 -0.00318 -0.00000 -0.00001 0.00000 -0.00001 -0.00319 D73 3.13472 0.00000 -0.00001 0.00000 -0.00001 3.13470 D74 0.00213 0.00001 0.00004 0.00000 0.00004 0.00217 D75 0.00294 0.00000 0.00006 0.00000 0.00006 0.00300 D76 -3.12965 0.00001 0.00012 0.00000 0.00012 -3.12953 D77 -3.14082 0.00000 0.00004 0.00000 0.00004 -3.14078 D78 0.00143 -0.00000 0.00004 0.00000 0.00004 0.00147 D79 0.00151 0.00000 -0.00004 0.00000 -0.00004 0.00146 D80 -3.13942 -0.00000 -0.00005 0.00000 -0.00005 -3.13947 D81 -0.00111 -0.00000 -0.00007 0.00000 -0.00007 -0.00117 D82 -3.14048 0.00000 0.00003 0.00000 0.00003 -3.14045 D83 3.13138 -0.00000 -0.00012 0.00000 -0.00012 3.13126 D84 -0.00799 -0.00000 -0.00002 0.00000 -0.00002 -0.00801 D85 0.00141 -0.00006 -0.00062 0.00000 -0.00062 0.00079 D86 3.13824 -0.00001 0.00021 0.00000 0.00021 3.13845 D87 -3.13904 -0.00003 -0.00058 0.00000 -0.00058 -3.13962 D88 -0.00221 0.00002 0.00025 0.00000 0.00025 -0.00196 D89 -3.11643 0.00001 0.00335 0.00000 0.00335 -3.11309 D90 0.02591 -0.00000 0.00323 0.00000 0.00323 0.02914 D91 0.02396 -0.00002 0.00330 0.00000 0.00330 0.02726 D92 -3.11688 -0.00003 0.00319 0.00000 0.00319 -3.11369 D93 -3.14145 -0.00000 -0.00006 0.00000 -0.00006 -3.14150 D94 0.00057 -0.00000 0.00004 0.00000 0.00004 0.00061 D95 -0.00052 0.00000 -0.00005 0.00000 -0.00005 -0.00057 D96 3.14149 0.00000 0.00005 0.00000 0.00005 3.14154 D97 3.14127 0.00000 0.00011 0.00000 0.00011 3.14138 D98 -0.00075 0.00000 0.00001 0.00000 0.00001 -0.00074 D99 -0.00251 -0.00000 0.00001 0.00000 0.00001 -0.00250 D100 3.13865 -0.00000 -0.00009 0.00000 -0.00009 3.13856 D101 -3.14081 -0.00000 0.00009 0.00000 0.00009 -3.14072 D102 0.00292 -0.00001 0.00024 0.00000 0.00024 0.00315 D103 0.00004 0.00000 0.00021 0.00000 0.00021 0.00024 D104 -3.13942 -0.00000 0.00035 0.00000 0.00035 -3.13907 D105 3.14105 0.00001 -0.00006 0.00000 -0.00006 3.14099 D106 -0.00062 0.00001 0.00000 0.00000 0.00000 -0.00061 D107 0.00019 -0.00000 -0.00018 0.00000 -0.00018 0.00001 D108 -3.14148 0.00000 -0.00011 0.00000 -0.00011 -3.14159 D109 -0.00021 0.00000 -0.00006 0.00000 -0.00006 -0.00028 D110 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D111 3.13928 0.00001 -0.00021 0.00000 -0.00021 3.13908 D112 -0.00142 0.00000 -0.00014 0.00000 -0.00014 -0.00156 D113 -0.00023 -0.00001 0.00000 0.00000 0.00000 -0.00023 D114 -3.14126 -0.00000 0.00008 0.00000 0.00008 -3.14118 D115 3.14144 -0.00001 -0.00006 0.00000 -0.00006 3.14138 D116 0.00041 -0.00000 0.00001 0.00000 0.00001 0.00043 D117 0.00017 -0.00001 -0.00011 0.00000 -0.00011 0.00006 D118 3.14125 -0.00001 -0.00010 0.00000 -0.00010 3.14116 D119 3.14087 -0.00000 -0.00018 0.00000 -0.00018 3.14069 D120 -0.00123 -0.00001 -0.00016 0.00000 -0.00016 -0.00140 D121 0.00005 0.00001 0.00014 0.00000 0.00014 0.00019 D122 -3.14103 0.00002 0.00013 0.00000 0.00013 -3.14090 D123 3.14107 0.00001 0.00007 0.00000 0.00007 3.14114 D124 -0.00001 0.00001 0.00005 0.00000 0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.012966 0.001800 NO RMS Displacement 0.002423 0.001200 NO Predicted change in Energy=-1.132932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747449 -1.723770 2.545297 2 9 0 -3.577093 -1.142056 1.751646 3 9 0 -7.063467 -1.191154 -1.387912 4 8 0 -0.921264 0.301572 -1.308440 5 7 0 -2.135374 2.077325 0.717225 6 7 0 1.560205 -1.014812 0.214230 7 7 0 -1.824595 2.808542 -0.387870 8 7 0 -3.449575 3.831545 0.793788 9 7 0 8.711192 0.917488 -1.617141 10 6 0 -1.587554 -0.202098 -0.162145 11 6 0 -0.888670 -1.557072 0.223965 12 6 0 -1.444017 0.822860 0.996866 13 6 0 -3.075086 -0.467214 -0.479597 14 6 0 -0.809944 -2.518334 -0.975488 15 6 0 0.481903 -1.377073 0.837231 16 6 0 -3.991605 -0.921847 0.469614 17 6 0 -3.579105 -0.269671 -1.769753 18 6 0 2.665892 -0.972255 1.043906 19 6 0 -5.326977 -1.172494 0.201109 20 6 0 -4.912990 -0.506353 -2.093898 21 6 0 -3.105811 2.706634 1.405245 22 6 0 2.410864 -1.325475 2.345762 23 6 0 -5.760589 -0.954162 -1.095891 24 6 0 3.970412 -0.570335 0.487009 25 6 0 -2.641642 3.846463 -0.297511 26 6 0 5.132025 -0.542865 1.277916 27 6 0 4.072154 -0.202233 -0.864707 28 6 0 6.351978 -0.162160 0.742505 29 6 0 5.288350 0.180328 -1.411470 30 6 0 6.439627 0.203458 -0.610629 31 6 0 7.694753 0.597114 -1.166946 32 1 0 -1.517069 -2.016488 0.988795 33 1 0 -0.385611 1.043590 1.137231 34 1 0 -1.849678 0.430958 1.926813 35 1 0 -0.170336 -2.109510 -1.756456 36 1 0 -1.802592 -2.699031 -1.391548 37 1 0 -0.396420 -3.475875 -0.652294 38 1 0 -1.092048 1.259304 -1.364641 39 1 0 -2.898919 0.071333 -2.537993 40 1 0 -5.996239 -1.522652 0.975475 41 1 0 -5.286044 -0.349265 -3.097612 42 1 0 -3.518798 2.321994 2.324793 43 1 0 3.088650 -1.377599 3.182463 44 1 0 -2.649412 4.631328 -1.038261 45 1 0 5.090859 -0.822483 2.322996 46 1 0 3.184572 -0.219816 -1.482257 47 1 0 7.238029 -0.146720 1.364586 48 1 0 5.351208 0.461853 -2.455228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435080 0.000000 3 F 8.761519 4.691912 0.000000 4 O 4.662392 4.301350 6.321488 0.000000 5 N 5.108898 3.676002 6.276994 2.954772 0.000000 6 N 2.568475 5.363923 8.773008 3.195164 4.844752 7 N 5.980028 4.822448 6.666591 2.819283 1.361065 8 N 7.179437 5.066602 6.561062 4.824150 2.193233 9 N 9.366073 12.907068 15.916620 9.657063 11.155380 10 C 3.885610 2.916227 5.697926 1.418315 2.503830 11 C 2.844865 3.119882 6.392195 2.409125 3.873812 12 C 3.699390 2.996765 6.428190 2.420630 1.459402 13 C 5.033953 2.384506 4.154072 2.432480 2.964813 14 C 3.930996 4.121713 6.406095 2.841676 5.073670 15 C 1.763009 4.167354 7.868827 3.064413 4.335598 16 C 5.235473 1.365254 3.599898 3.753029 3.535807 17 C 6.281172 3.627852 3.624323 2.757399 3.711846 18 C 2.549386 6.285268 10.031056 4.474802 5.697264 19 C 6.534353 2.338201 2.353877 4.884866 4.584106 20 C 7.419219 4.120310 2.364724 4.147718 4.721542 21 C 5.981289 3.892880 6.217517 4.233280 1.345790 22 C 1.722034 6.020153 10.184366 5.206106 5.907576 23 C 7.497006 3.593247 1.356072 5.004110 5.061570 24 C 3.994302 7.674047 11.209247 5.283213 6.659108 25 C 7.113015 5.473521 6.791104 4.067914 2.101391 26 C 4.714371 8.742550 12.500278 6.636611 7.745635 27 C 4.999686 8.138769 11.191683 5.038347 6.799434 28 C 6.090930 10.028211 13.622469 7.571094 8.777875 29 C 6.316753 9.505266 12.427747 6.211651 7.952460 30 C 6.787854 10.379086 13.597157 7.394544 8.877231 31 C 8.211716 11.772740 14.867811 8.622245 10.117931 32 H 2.763408 2.364376 6.090356 3.317479 4.149139 33 H 3.305262 3.916645 7.480921 2.611287 2.075255 34 H 3.430808 2.342866 6.387664 3.368316 2.062825 35 H 4.415450 4.984851 6.963796 2.564747 5.245003 36 H 4.790886 3.930992 5.472706 3.128461 5.231754 37 H 3.821373 4.619775 7.085944 3.869767 5.978091 38 H 5.250723 4.653302 6.454698 0.974462 2.468168 39 H 6.508321 4.509239 4.501113 2.340072 3.899160 40 H 6.926912 2.568961 2.614281 5.856572 5.285149 41 H 8.374647 5.202339 2.605971 4.761936 5.510720 42 H 5.883680 3.511628 6.220214 4.902007 2.134948 43 H 2.450926 6.821646 11.135016 6.250379 6.730849 44 H 8.047846 6.478899 7.314877 4.669719 3.141480 45 H 4.441502 8.692638 12.713552 7.113117 7.950209 46 H 4.941926 7.551739 10.294401 4.142456 6.198096 47 H 6.782978 10.867722 14.601366 8.597679 9.655369 48 H 7.139803 9.999243 12.569636 6.378457 8.289940 6 7 8 9 10 6 N 0.000000 7 N 5.141734 0.000000 8 N 6.994351 2.254642 0.000000 9 N 7.630486 10.774507 12.735327 0.000000 10 C 3.272698 3.028381 4.544359 10.461103 0.000000 11 C 2.508213 4.506538 5.993340 10.083178 1.572729 12 C 3.607618 2.450565 3.621558 10.486671 1.553850 13 C 4.718811 3.507523 4.499008 11.921734 1.543960 14 C 3.048543 5.454395 7.100630 10.142417 2.575103 15 C 1.296957 4.933577 6.525956 8.888765 2.581080 16 C 5.558458 4.398524 4.795166 13.003798 2.587782 17 C 5.559130 3.803064 4.838231 12.348443 2.560321 18 C 1.383010 6.042258 7.780616 6.870077 4.487706 19 C 6.888999 5.335000 5.377389 14.308887 3.880322 20 C 6.891171 4.841203 5.412733 13.706676 3.857819 21 C 6.085999 2.206165 1.325699 12.327913 3.636281 22 C 2.315936 6.519352 7.959159 7.773649 4.851692 23 C 7.437346 5.491019 5.640449 14.601618 4.341855 24 C 2.465981 6.764933 8.632893 5.395930 5.607850 25 C 6.445881 1.324013 1.357907 11.798608 4.185722 26 C 3.756602 7.899451 9.644361 4.829537 6.880599 27 C 2.852066 6.638056 8.694732 4.831211 5.703148 28 C 4.895629 8.772637 10.584080 3.507058 7.991005 29 C 4.239142 7.651748 9.723470 3.507358 6.998937 30 C 5.096404 8.667956 10.626933 2.585133 8.049923 31 C 6.491428 9.803844 11.768690 1.156920 9.370678 32 H 3.327600 5.026996 6.162149 10.955202 2.149800 33 H 2.979119 2.740741 4.156743 9.505488 2.164436 34 H 4.080501 3.318327 3.925227 11.150260 2.198457 35 H 2.841960 5.366269 7.249364 9.384224 2.861566 36 H 4.089440 5.598323 7.080725 11.120691 2.791478 37 H 3.261299 6.450078 8.050546 10.157813 3.518048 38 H 3.833912 1.972523 4.102825 9.812447 1.956328 39 H 5.351470 3.642735 5.054026 11.677270 2.727471 40 H 7.611651 6.166082 5.931773 15.132233 4.740732 41 H 7.634289 5.412585 5.999565 14.132200 4.724135 42 H 6.433119 3.235058 2.151166 12.926104 4.035542 43 H 3.358298 7.376384 8.694212 7.740582 5.868142 44 H 7.153216 2.103777 2.153211 11.966246 5.025647 45 H 4.116965 8.267807 9.845682 5.626632 7.152762 46 H 2.479648 5.954862 8.099741 5.644040 4.951383 47 H 5.857866 9.692050 11.418287 3.491911 8.956835 48 H 4.866030 7.827711 9.968184 3.492777 7.337948 11 12 13 14 15 11 C 0.000000 12 C 2.563175 0.000000 13 C 2.542283 2.550415 0.000000 14 C 1.539127 3.931388 3.095783 0.000000 15 C 1.512272 2.928201 3.900519 2.501459 0.000000 16 C 3.176800 3.132443 1.395601 3.841883 4.511613 17 C 3.587583 3.661475 1.399129 3.654531 4.951211 18 C 3.694486 4.485087 5.961120 4.306942 2.230784 19 C 4.454996 4.437571 2.455971 4.857906 5.847186 20 C 4.761476 4.832536 2.446506 4.704667 6.201173 21 C 4.948771 2.544983 3.691461 6.183785 5.465437 22 C 3.929705 4.614648 6.230161 4.777784 2.449330 23 C 5.083416 5.115685 2.798011 5.193267 6.548628 24 C 4.965231 5.613999 7.112242 5.365202 3.597662 25 C 5.704651 3.500270 4.339221 6.657733 6.191083 26 C 6.195821 6.722241 8.393524 6.654870 4.744864 27 C 5.256480 5.911381 7.162511 5.404765 4.143277 28 C 7.391999 7.862094 9.510842 7.732799 5.995229 29 C 6.621841 7.178976 8.440068 6.682966 5.530288 30 C 7.582873 8.069669 9.539221 7.752261 6.331576 31 C 8.958254 9.394157 10.844108 9.059390 7.742051 32 H 1.091289 2.840299 2.642695 2.147157 2.104213 33 H 2.801886 1.090251 3.482805 4.163045 2.588859 34 H 2.788457 1.087634 2.845900 4.266465 3.145224 35 H 2.177903 4.219223 3.572825 1.089103 2.772921 36 H 2.179268 4.270459 2.726152 1.091379 3.454555 37 H 2.166090 4.721897 4.032011 1.091944 2.719394 38 H 3.239908 2.427156 2.774275 3.808093 3.778366 39 H 3.784339 3.895737 2.134962 3.675816 4.991992 40 H 5.162674 5.120996 3.429915 5.629857 6.481252 41 H 5.641681 5.735834 3.428739 5.407748 7.057520 42 H 5.135972 2.883662 3.980096 6.454342 5.648146 43 H 4.960242 5.492170 7.227110 5.812820 3.506458 44 H 6.556655 4.483207 5.146691 7.382767 7.030184 45 H 6.379680 6.868070 8.640798 6.969604 4.874171 46 H 4.614190 5.353229 6.344276 4.636395 3.744821 47 H 8.326665 8.743754 10.481606 8.710360 6.887460 48 H 7.084505 7.630358 8.704522 7.002209 6.158901 16 17 18 19 20 16 C 0.000000 17 C 2.368598 0.000000 18 C 6.682411 6.885513 0.000000 19 C 1.384968 2.784680 8.039674 0.000000 20 C 2.755573 1.392960 8.215980 2.425322 0.000000 21 C 3.850443 4.377557 6.854003 4.629380 5.082636 22 C 6.683895 7.343835 1.372819 8.031009 8.603510 23 C 2.362447 2.383588 8.693943 1.384882 1.383827 24 C 7.969791 7.885339 1.474261 9.321253 9.250946 25 C 5.014744 4.470893 7.293104 5.713981 5.228101 26 C 9.167203 9.232914 2.514150 10.533122 10.595885 27 C 8.205027 7.704896 2.492652 9.508998 9.073931 28 C 10.375033 10.244482 3.786070 11.735070 11.621668 29 C 9.532619 8.886091 3.772878 10.822000 10.247174 30 C 10.547220 10.096654 4.284958 11.874558 11.471087 31 C 11.897754 11.323187 5.713163 13.212439 12.689841 32 H 2.755198 3.861728 4.311684 3.980976 4.828642 33 H 4.160750 4.513713 3.658417 5.495857 5.774052 34 H 2.922561 4.140821 4.810291 4.200086 5.140871 35 H 4.579086 3.873615 4.144824 5.594730 5.017643 36 H 3.378474 3.033287 5.374062 4.157903 3.869846 37 H 4.550505 4.653810 4.303830 5.508562 5.594255 38 H 4.065629 2.947427 4.990298 5.128336 4.271879 39 H 3.350533 1.081263 6.699717 3.865909 2.141827 40 H 2.153002 3.866364 8.679869 1.081741 3.409889 41 H 3.837776 2.164067 8.987412 3.400139 1.082260 42 H 3.766661 4.846201 7.123422 4.471128 5.428458 43 H 7.595872 8.379195 2.217308 8.930471 9.624204 44 H 5.908715 5.041745 7.999251 6.510740 5.712611 45 H 9.270170 9.603357 2.745718 10.637491 10.940104 46 H 7.469950 6.769967 2.686391 8.728561 8.125682 47 H 11.291877 11.262752 4.657122 12.660382 12.638739 48 H 9.887238 8.986405 4.638052 11.124335 10.316091 21 22 23 24 25 21 C 0.000000 22 C 6.897549 0.000000 23 C 5.167684 8.874429 0.000000 24 C 7.852045 2.541139 9.866371 0.000000 25 C 2.100962 7.698288 5.780246 7.990170 0.000000 26 C 8.856490 3.026135 11.155858 1.405573 9.065212 27 C 8.070773 3.785323 9.864162 1.404630 7.860579 28 C 9.905503 4.410909 12.276858 2.429762 9.901308 29 C 9.207500 4.966303 11.111512 2.429954 8.807168 30 C 10.071993 5.225784 12.264618 2.810799 9.789738 31 C 11.301259 6.629853 13.544658 4.239012 10.869924 32 H 5.000541 4.212780 4.845814 5.696981 6.106835 33 H 3.199537 3.859182 6.153717 4.690680 3.873532 34 H 2.651152 4.627395 5.133276 6.078574 4.152168 35 H 6.465958 4.909735 5.746486 4.954592 6.611315 36 H 6.224280 5.797185 4.335634 6.433343 6.689127 37 H 7.056748 4.636097 5.943915 5.367438 7.667041 38 H 3.717833 5.720015 5.173677 5.692511 3.198969 39 H 4.747288 7.348193 3.364588 7.533265 4.397449 40 H 5.140636 8.520325 2.160849 10.023952 6.457647 41 H 5.862394 9.477642 2.144290 9.928763 5.695398 42 H 1.078923 6.961706 5.240220 8.235975 3.157513 43 H 7.629602 1.078045 9.838326 2.948670 8.499252 44 H 3.143799 8.517130 6.393782 8.556039 1.079252 45 H 8.971195 2.726883 11.378051 2.165601 9.405194 46 H 7.514699 4.058921 8.983565 2.149050 7.202986 47 H 10.730253 5.064948 13.254056 3.409826 10.784988 48 H 9.563653 5.906748 11.283835 3.410098 8.944102 26 27 28 29 30 26 C 0.000000 27 C 2.414578 0.000000 28 C 1.385600 2.789683 0.000000 29 C 2.789309 1.387240 2.426564 0.000000 30 C 2.415248 2.415382 1.404396 1.402613 0.000000 31 C 3.720817 3.722033 2.454698 2.454441 1.428214 32 H 6.816568 6.161689 8.088331 7.543275 8.413996 33 H 5.742904 5.042966 6.856002 6.279724 7.095401 34 H 7.079094 6.577356 8.307920 7.884059 8.671963 35 H 6.306887 4.736206 7.251038 5.929555 7.096080 36 H 7.737183 6.405014 8.802665 7.653271 8.773167 37 H 6.549195 5.543465 7.646374 6.801527 7.763425 38 H 6.997858 5.390270 7.866013 6.471156 7.642610 39 H 8.912602 7.174301 9.818110 8.265126 9.536281 40 H 11.175406 10.319996 12.425123 11.659313 12.654878 41 H 11.301278 9.622024 12.256633 10.721070 11.999248 42 H 9.172792 8.612038 10.300820 9.803686 10.595996 43 H 2.915384 4.327627 4.252058 5.326353 5.302484 44 H 9.627446 8.280874 10.352472 9.108169 10.119266 45 H 1.082623 3.403516 2.127064 3.871805 3.387903 46 H 3.393448 1.081425 3.871092 2.142664 3.396216 47 H 2.144690 3.872414 1.082732 3.408034 2.159060 48 H 3.872191 2.146333 3.408288 1.082884 2.157307 31 32 33 34 35 31 C 0.000000 32 H 9.815080 0.000000 33 H 8.414325 3.265931 0.000000 34 H 10.034696 2.642063 1.772639 0.000000 35 H 8.338643 3.059206 4.285068 4.779188 0.000000 36 H 10.055575 2.492673 4.733896 4.561861 1.773402 37 H 9.073102 2.465530 4.860872 4.901744 1.771226 38 H 8.813936 4.055874 2.608630 3.477619 3.514538 39 H 10.694958 4.325129 4.557332 4.600515 3.579392 40 H 14.018796 4.506330 6.171783 4.681410 6.461346 41 H 13.157667 5.803750 6.624815 6.136954 5.573834 42 H 11.870602 4.961273 3.586291 2.553501 6.892534 43 H 6.635740 5.141304 4.702725 5.406905 5.962349 44 H 11.103747 7.041634 4.767538 5.203301 7.218069 45 H 4.579871 6.846200 5.905929 7.063931 6.780748 46 H 4.594403 5.607098 4.604793 6.114649 3.860251 47 H 2.677786 8.960413 7.719354 9.123389 8.275102 48 H 2.677718 8.073208 6.793767 8.429471 6.130875 36 37 38 39 40 36 H 0.000000 37 H 1.768418 0.000000 38 H 4.021693 4.838724 0.000000 39 H 3.192365 4.732975 2.460246 0.000000 40 H 4.957150 6.150015 6.104630 4.947589 0.000000 41 H 4.535029 6.297912 4.814590 2.487657 4.297819 42 H 6.478213 7.226865 4.542065 5.394109 4.768613 43 H 6.825834 5.590513 6.716223 8.406784 9.350243 44 H 7.387563 8.423282 3.728599 4.806766 7.288885 45 H 8.052263 6.782556 7.494054 9.394928 11.190611 46 H 5.570147 4.910627 4.526710 6.181279 9.592972 47 H 9.789964 8.569474 8.877825 10.864410 13.311290 48 H 7.893000 7.196631 6.583377 8.259779 12.019672 41 42 43 44 45 41 H 0.000000 42 H 6.297718 0.000000 43 H 10.518190 7.621086 0.000000 44 H 5.999921 4.171210 9.319178 0.000000 45 H 11.716955 9.165912 2.248483 10.047581 0.000000 46 H 8.624236 8.117241 4.807211 7.600401 4.298498 47 H 13.296790 11.078172 4.694368 11.241215 2.446538 48 H 10.687454 10.246255 6.347150 9.132482 4.954667 46 47 48 46 H 0.000000 47 H 4.953824 0.000000 48 H 2.470963 4.303654 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): 0.2702261 0.0616218 0.0587254 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 3073.5056659635 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.19D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000105 0.000161 0.000166 Rot= 1.000000 0.000101 0.000011 0.000011 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2029 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1652 1448. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258515 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000013943 0.000053120 -0.000010770 2 9 0.000019482 0.000001417 -0.000005242 3 9 -0.000086625 -0.000010020 -0.000024658 4 8 -0.000014868 -0.000023962 -0.000050613 5 7 -0.000048392 0.000081687 0.000050126 6 7 0.000022518 0.000011298 0.000009163 7 7 -0.000020520 0.000069562 0.000100151 8 7 0.000090587 0.000113410 0.000052599 9 7 -0.000083965 -0.000087028 0.000052888 10 6 0.000015966 -0.000072450 0.000007498 11 6 0.000012165 0.000052285 -0.000007398 12 6 0.000010958 -0.000064751 -0.000014159 13 6 0.000036213 0.000008448 0.000053741 14 6 -0.000025885 0.000021882 0.000048901 15 6 -0.000031540 -0.000021280 -0.000015253 16 6 0.000060213 0.000005952 -0.000021410 17 6 0.000032317 0.000013965 0.000025287 18 6 0.000030728 0.000062063 0.000014889 19 6 -0.000095261 0.000003344 -0.000069854 20 6 -0.000038463 -0.000004526 -0.000016937 21 6 0.000021505 -0.000122053 -0.000063076 22 6 0.000006447 -0.000071906 -0.000025629 23 6 0.000125349 -0.000001010 0.000087433 24 6 -0.000029000 -0.000004936 -0.000009520 25 6 -0.000064784 -0.000063573 -0.000150056 26 6 0.000000698 0.000004971 -0.000016115 27 6 0.000002962 -0.000033256 0.000085412 28 6 -0.000014393 0.000006220 -0.000057923 29 6 0.000002959 0.000006274 -0.000030689 30 6 0.000019723 -0.000053799 0.000058775 31 6 0.000080669 0.000149424 -0.000078482 32 1 -0.000017393 -0.000025532 0.000010726 33 1 -0.000000020 -0.000001536 0.000041498 34 1 -0.000022704 -0.000007933 0.000004461 35 1 -0.000008394 -0.000008411 -0.000012925 36 1 -0.000008933 -0.000011821 -0.000010313 37 1 0.000021547 -0.000008083 -0.000020475 38 1 0.000005471 0.000033586 -0.000011255 39 1 -0.000022421 -0.000005849 -0.000023729 40 1 0.000019325 -0.000000901 0.000009790 41 1 0.000021895 0.000006198 0.000002387 42 1 0.000000876 -0.000018921 0.000004660 43 1 0.000012619 -0.000000293 0.000015533 44 1 -0.000007790 0.000018987 0.000011910 45 1 -0.000044207 -0.000005536 0.000014395 46 1 -0.000001119 0.000015331 -0.000028243 47 1 -0.000001314 -0.000003188 0.000005791 48 1 0.000000857 -0.000006872 0.000006709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150056 RMS 0.000044216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118730 RMS 0.000025862 Search for a local minimum. Step number 33 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 17 18 19 20 22 21 23 25 24 27 28 29 30 31 32 33 DE= -1.12D-06 DEPred=-1.13D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 2.3784D-01 3.4430D-02 Trust test= 9.86D-01 RLast= 1.15D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- -0.30263 0.00000 0.00104 0.00238 0.00510 Eigenvalues --- 0.00694 0.00773 0.00915 0.01180 0.01409 Eigenvalues --- 0.01474 0.01545 0.01714 0.01769 0.01946 Eigenvalues --- 0.02048 0.02071 0.02097 0.02118 0.02140 Eigenvalues --- 0.02151 0.02163 0.02164 0.02181 0.02188 Eigenvalues --- 0.02228 0.02243 0.02281 0.02282 0.02291 Eigenvalues --- 0.02334 0.02437 0.02476 0.02777 0.02918 Eigenvalues --- 0.03112 0.03881 0.04792 0.04873 0.05325 Eigenvalues --- 0.05508 0.05551 0.05670 0.06045 0.06177 Eigenvalues --- 0.06834 0.07278 0.08064 0.09472 0.09771 Eigenvalues --- 0.12316 0.12719 0.15063 0.15556 0.15828 Eigenvalues --- 0.15980 0.16000 0.16002 0.16003 0.16019 Eigenvalues --- 0.16024 0.16044 0.16190 0.16403 0.16683 Eigenvalues --- 0.17575 0.18084 0.19165 0.19816 0.20347 Eigenvalues --- 0.22065 0.22161 0.22473 0.22621 0.23718 Eigenvalues --- 0.24090 0.24215 0.24507 0.24824 0.24938 Eigenvalues --- 0.25060 0.25320 0.25662 0.25865 0.26163 Eigenvalues --- 0.26587 0.26825 0.27466 0.28853 0.29078 Eigenvalues --- 0.31243 0.31760 0.32156 0.33508 0.34116 Eigenvalues --- 0.34568 0.34705 0.34882 0.34997 0.35243 Eigenvalues --- 0.35324 0.35502 0.35634 0.35693 0.35743 Eigenvalues --- 0.35788 0.35813 0.36004 0.36105 0.36135 Eigenvalues --- 0.36534 0.36760 0.40215 0.40979 0.41327 Eigenvalues --- 0.41899 0.42585 0.43166 0.43825 0.44960 Eigenvalues --- 0.45651 0.46286 0.46508 0.46924 0.47236 Eigenvalues --- 0.47567 0.47914 0.48446 0.49433 0.49924 Eigenvalues --- 0.51256 0.51803 0.53811 0.54415 0.56625 Eigenvalues --- 0.62784 0.64527 1.28027 Eigenvalue 2 is 1.11D-06 Eigenvector: D91 D92 D89 D90 D6 1 0.32253 0.31979 0.31884 0.31611 0.21942 D5 D7 D32 D65 D63 1 0.15308 0.14765 0.14566 0.13974 0.13706 Use linear search instead of GDIIS. RFO step: Lambda=-3.02634064D-01 EMin=-3.02634051D-01 I= 1 Eig= -3.03D-01 Dot1= -2.25D-05 I= 1 Stepn= -3.54D-01 RXN= 3.54D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.25D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.54D-01 in eigenvector direction(s). Step.Grad= 3.53D-06. Quartic linear search produced a step of 0.35296. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13039963 RMS(Int)= 0.00240863 Iteration 2 RMS(Cart)= 0.00707046 RMS(Int)= 0.00021587 Iteration 3 RMS(Cart)= 0.00001420 RMS(Int)= 0.00021577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33160 -0.00001 -0.00009 -0.01873 -0.01884 3.31276 R2 3.25417 -0.00003 -0.00001 0.03691 0.03687 3.29104 R3 2.57996 0.00000 -0.00005 0.00981 0.00975 2.58971 R4 2.56261 0.00009 0.00007 -0.04262 -0.04255 2.52005 R5 2.68023 0.00005 0.00007 -0.04086 -0.04079 2.63944 R6 1.84147 0.00003 0.00000 0.00174 0.00174 1.84320 R7 2.57204 0.00001 0.00001 0.01473 0.01464 2.58668 R8 2.75787 0.00008 0.00003 0.00549 0.00552 2.76339 R9 2.54317 -0.00009 -0.00002 -0.01576 -0.01591 2.52726 R10 2.45089 0.00002 0.00006 -0.01416 -0.01409 2.43681 R11 2.61351 0.00000 -0.00002 -0.02905 -0.02903 2.58448 R12 2.50202 -0.00002 0.00001 -0.01225 -0.01216 2.48987 R13 2.50521 0.00008 0.00004 0.00011 0.00016 2.50537 R14 2.56607 0.00000 -0.00002 -0.02377 -0.02364 2.54244 R15 2.18626 -0.00012 0.00001 0.00565 0.00567 2.19193 R16 2.97203 -0.00005 -0.00004 0.00952 0.00948 2.98150 R17 2.93635 0.00002 -0.00003 -0.01018 -0.01021 2.92614 R18 2.91766 -0.00008 -0.00004 -0.08172 -0.08176 2.83590 R19 2.90853 -0.00000 -0.00001 -0.01627 -0.01628 2.89225 R20 2.85778 -0.00001 0.00003 0.00290 0.00293 2.86071 R21 2.06224 0.00003 -0.00001 0.03906 0.03905 2.10129 R22 2.06028 0.00001 -0.00001 0.00443 0.00443 2.06470 R23 2.05533 0.00001 0.00000 0.01503 0.01504 2.07037 R24 2.63730 -0.00005 0.00002 -0.03446 -0.03435 2.60295 R25 2.64397 -0.00000 -0.00003 -0.03911 -0.03906 2.60491 R26 2.05811 0.00000 0.00000 -0.01455 -0.01454 2.04357 R27 2.06241 0.00001 -0.00001 0.01469 0.01467 2.07708 R28 2.06347 0.00001 -0.00000 0.00918 0.00917 2.07265 R29 2.61721 0.00004 -0.00002 0.00826 0.00825 2.62546 R30 2.63231 0.00001 0.00002 0.01284 0.01285 2.64517 R31 2.04329 0.00000 0.00000 0.01216 0.01216 2.05545 R32 2.59425 -0.00001 0.00001 -0.00355 -0.00352 2.59073 R33 2.78595 -0.00007 0.00001 -0.02248 -0.02246 2.76349 R34 2.61705 -0.00006 0.00002 -0.00845 -0.00850 2.60854 R35 2.04420 -0.00000 0.00000 -0.00431 -0.00431 2.03988 R36 2.61505 0.00001 -0.00003 -0.00135 -0.00146 2.61359 R37 2.04518 -0.00001 0.00000 -0.00685 -0.00685 2.03833 R38 2.03887 0.00001 -0.00001 0.01732 0.01731 2.05618 R39 2.03721 0.00002 -0.00000 0.00384 0.00384 2.04105 R40 2.65615 -0.00005 0.00002 -0.04185 -0.04182 2.61433 R41 2.65437 -0.00004 0.00001 -0.05873 -0.05874 2.59563 R42 2.03949 0.00001 0.00000 0.01121 0.01121 2.05070 R43 2.61840 0.00001 0.00000 0.01646 0.01649 2.63489 R44 2.04586 0.00002 -0.00002 0.01818 0.01815 2.06402 R45 2.62150 0.00001 -0.00000 0.02465 0.02462 2.64612 R46 2.04360 0.00002 -0.00000 0.01425 0.01424 2.05784 R47 2.65392 -0.00003 0.00002 -0.03765 -0.03762 2.61631 R48 2.04607 0.00000 -0.00000 0.00134 0.00134 2.04740 R49 2.65055 0.00000 0.00001 -0.01854 -0.01854 2.63202 R50 2.04635 -0.00001 -0.00000 -0.00188 -0.00189 2.04447 R51 2.69893 0.00002 -0.00002 0.03967 0.03965 2.73858 A1 1.55855 0.00002 0.00002 0.00256 0.00247 1.56102 A2 1.88946 0.00003 -0.00013 -0.02339 -0.02352 1.86594 A3 2.10506 0.00005 0.00009 0.02505 0.02523 2.13029 A4 1.90554 -0.00002 -0.00002 -0.02915 -0.02943 1.87611 A5 2.27259 -0.00002 -0.00007 0.00408 0.00412 2.27671 A6 1.96613 -0.00001 -0.00005 0.02216 0.02218 1.98832 A7 1.79757 0.00006 0.00002 0.06059 0.06052 1.85809 A8 1.79847 0.00000 -0.00001 0.06505 0.06517 1.86365 A9 1.87089 0.00000 -0.00003 0.03303 0.03302 1.90391 A10 1.90202 0.00004 -0.00002 -0.03953 -0.04039 1.86163 A11 1.92560 -0.00001 0.00001 -0.00056 -0.00013 1.92548 A12 1.92210 -0.00002 0.00001 0.05251 0.05288 1.97498 A13 1.90782 0.00001 0.00003 -0.06871 -0.06885 1.83897 A14 1.93438 -0.00003 -0.00001 0.02403 0.02484 1.95923 A15 1.94925 -0.00000 0.00005 -0.02977 -0.02976 1.91949 A16 1.98204 -0.00002 -0.00002 0.01979 0.01985 2.00190 A17 1.85341 0.00001 -0.00006 0.00481 0.00472 1.85814 A18 1.92198 0.00003 0.00000 0.01136 0.01151 1.93349 A19 1.88884 -0.00002 0.00001 0.00498 0.00496 1.89380 A20 1.86270 -0.00001 0.00001 -0.01114 -0.01120 1.85150 A21 1.96093 0.00006 -0.00005 -0.00728 -0.00732 1.95361 A22 1.88655 -0.00002 0.00005 0.01682 0.01669 1.90324 A23 1.87221 -0.00002 -0.00003 0.00717 0.00709 1.87930 A24 1.89574 0.00001 -0.00003 -0.02508 -0.02507 1.87067 A25 1.94510 -0.00003 0.00005 -0.00009 -0.00001 1.94509 A26 1.90176 0.00000 0.00000 0.01002 0.00984 1.91160 A27 2.15174 -0.00005 -0.00007 -0.06190 -0.06206 2.08968 A28 2.10880 0.00005 0.00003 0.02536 0.02529 2.13409 A29 2.02260 -0.00000 0.00004 0.03645 0.03663 2.05923 A30 1.93309 0.00001 0.00005 -0.04900 -0.04903 1.88406 A31 1.93261 0.00001 -0.00000 -0.00248 -0.00268 1.92993 A32 1.91387 0.00002 -0.00005 0.01884 0.01886 1.93273 A33 1.89963 -0.00001 0.00000 0.01828 0.01794 1.91756 A34 1.89548 -0.00002 0.00000 0.01456 0.01476 1.91024 A35 1.88819 -0.00001 -0.00000 0.00127 0.00122 1.88941 A36 1.97696 -0.00002 0.00003 -0.00869 -0.00868 1.96828 A37 2.10133 -0.00003 0.00003 0.03161 0.03164 2.13297 A38 2.20428 0.00005 -0.00006 -0.02302 -0.02307 2.18120 A39 2.08500 -0.00003 -0.00001 -0.03125 -0.03131 2.05369 A40 2.03265 0.00002 0.00005 0.04681 0.04680 2.07945 A41 2.16554 0.00001 -0.00004 -0.01556 -0.01551 2.15003 A42 2.13595 -0.00001 -0.00000 -0.02226 -0.02220 2.11376 A43 2.06358 0.00004 0.00005 -0.02370 -0.02369 2.03989 A44 2.08362 -0.00003 -0.00005 0.04598 0.04590 2.12952 A45 1.99595 0.00002 0.00004 0.00147 0.00154 1.99749 A46 2.08197 0.00002 0.00001 -0.03289 -0.03292 2.04906 A47 2.20526 -0.00004 -0.00005 0.03142 0.03132 2.23658 A48 2.04309 -0.00001 -0.00001 0.00094 0.00087 2.04395 A49 2.11336 -0.00002 0.00003 0.01408 0.01414 2.12750 A50 2.12674 0.00003 -0.00002 -0.01502 -0.01500 2.11173 A51 2.06427 0.00000 -0.00003 0.00512 0.00499 2.06926 A52 2.11909 -0.00002 -0.00000 0.00903 0.00907 2.12816 A53 2.09982 0.00002 0.00004 -0.01414 -0.01406 2.08576 A54 1.92620 0.00001 0.00002 -0.02189 -0.02201 1.90419 A55 2.14722 -0.00002 -0.00001 0.00895 0.00901 2.15623 A56 2.20975 0.00001 -0.00001 0.01293 0.01299 2.22274 A57 1.92713 -0.00001 -0.00003 -0.01762 -0.01768 1.90945 A58 2.10157 0.00001 0.00000 0.02742 0.02741 2.12898 A59 2.25448 0.00001 0.00003 -0.00984 -0.00982 2.24466 A60 2.06570 0.00000 -0.00003 -0.01038 -0.01034 2.05536 A61 2.08257 -0.00001 -0.00001 0.01508 0.01515 2.09772 A62 2.13491 0.00001 0.00004 -0.00470 -0.00481 2.13010 A63 2.12240 -0.00006 -0.00002 0.02879 0.02878 2.15118 A64 2.09330 0.00005 0.00000 -0.03174 -0.03173 2.06158 A65 2.06748 0.00001 0.00001 0.00295 0.00295 2.07043 A66 1.99698 -0.00005 -0.00000 -0.07463 -0.07449 1.92249 A67 2.12668 0.00005 -0.00002 0.03809 0.03798 2.16465 A68 2.15952 0.00001 0.00002 0.03652 0.03645 2.19597 A69 2.11247 0.00000 -0.00000 0.00108 0.00111 2.11358 A70 2.10216 -0.00005 -0.00001 -0.01672 -0.01675 2.08541 A71 2.06855 0.00004 0.00001 0.01565 0.01564 2.08419 A72 2.11188 0.00000 0.00000 -0.01409 -0.01413 2.09774 A73 2.07811 0.00002 0.00002 -0.02855 -0.02851 2.04960 A74 2.09320 -0.00003 -0.00002 0.04264 0.04264 2.13584 A75 2.09299 0.00001 -0.00003 0.02199 0.02200 2.11500 A76 2.09719 -0.00001 0.00001 0.01590 0.01589 2.11308 A77 2.09300 0.00000 0.00002 -0.03788 -0.03789 2.05511 A78 2.09337 -0.00000 -0.00002 0.03311 0.03306 2.12643 A79 2.09726 0.00000 -0.00000 0.00034 0.00035 2.09761 A80 2.09255 0.00000 0.00003 -0.03344 -0.03340 2.05915 A81 2.08817 -0.00002 0.00004 -0.04503 -0.04498 2.04319 A82 2.09660 0.00003 -0.00002 0.01334 0.01332 2.10991 A83 2.09841 -0.00001 -0.00002 0.03169 0.03166 2.13008 A84 3.14153 -0.00005 -0.00042 0.01311 0.01269 3.15423 A85 3.13989 0.00010 0.00101 -0.01811 -0.01710 3.12279 D1 0.00987 -0.00002 -0.00027 0.00884 0.00849 0.01836 D2 3.11586 -0.00002 -0.00016 0.00516 0.00489 3.12075 D3 -0.00564 0.00003 0.00026 -0.00548 -0.00523 -0.01087 D4 3.13949 0.00001 -0.00000 0.00426 0.00449 -3.13921 D5 -2.77269 0.00001 -0.00091 -0.06997 -0.07076 -2.84345 D6 -0.69285 0.00001 -0.00092 -0.01035 -0.01180 -0.70464 D7 1.43473 -0.00001 -0.00093 -0.00659 -0.00711 1.42762 D8 3.14091 -0.00002 0.00012 0.02043 0.02090 -3.12137 D9 -0.00283 -0.00002 -0.00019 0.01038 0.01044 0.00761 D10 -1.00932 -0.00001 0.00055 0.02396 0.02441 -0.98491 D11 1.08217 0.00002 0.00052 -0.00053 -0.00027 1.08190 D12 3.13046 0.00000 0.00053 0.02374 0.02421 -3.12852 D13 2.13493 -0.00001 0.00094 0.03643 0.03756 2.17249 D14 -2.05677 0.00002 0.00091 0.01194 0.01288 -2.04389 D15 -0.00849 0.00000 0.00092 0.03621 0.03736 0.02887 D16 -0.00017 -0.00003 0.00007 -0.01879 -0.01828 -0.01845 D17 -3.13704 0.00001 0.00005 -0.01673 -0.01636 3.12978 D18 3.13901 -0.00003 -0.00028 -0.03010 -0.02991 3.10910 D19 0.00213 0.00001 -0.00030 -0.02803 -0.02799 -0.02585 D20 -0.01121 0.00001 0.00019 -0.00980 -0.00962 -0.02083 D21 -3.11470 0.00001 0.00008 -0.00722 -0.00724 -3.12194 D22 0.00685 0.00001 0.00002 0.00552 0.00550 0.01235 D23 -3.13584 -0.00001 0.00000 -0.00427 -0.00400 -3.13984 D24 0.00500 0.00006 0.00025 0.00091 0.00085 0.00585 D25 -3.13893 -0.00002 0.00003 -0.00824 -0.00836 3.13589 D26 0.00301 0.00006 0.00008 0.01819 0.01876 0.02177 D27 3.13968 0.00002 0.00010 0.01601 0.01673 -3.12678 D28 -0.00513 -0.00008 -0.00021 -0.01180 -0.01201 -0.01714 D29 3.13885 0.00000 0.00002 -0.00246 -0.00259 3.13626 D30 -0.91501 0.00000 0.00022 -0.00188 -0.00094 -0.91595 D31 1.27119 0.00002 0.00025 0.00492 0.00576 1.27695 D32 -2.97045 0.00001 0.00022 0.00523 0.00613 -2.96431 D33 -2.98188 -0.00004 0.00025 -0.00268 -0.00327 -2.98515 D34 -0.79568 -0.00001 0.00028 0.00412 0.00343 -0.79225 D35 1.24588 -0.00003 0.00025 0.00443 0.00380 1.24967 D36 1.17220 0.00000 0.00023 -0.02155 -0.02103 1.15117 D37 -2.92479 0.00003 0.00027 -0.01475 -0.01433 -2.93912 D38 -0.88324 0.00001 0.00023 -0.01444 -0.01396 -0.89719 D39 1.14500 -0.00000 0.00035 -0.03602 -0.03529 1.10971 D40 -0.94114 -0.00002 0.00034 -0.03584 -0.03521 -0.97635 D41 -3.03639 -0.00001 0.00032 -0.03193 -0.03128 -3.06767 D42 -3.09055 0.00001 0.00032 0.01092 0.01061 -3.07993 D43 1.10650 -0.00000 0.00031 0.01110 0.01070 1.11720 D44 -0.98875 0.00001 0.00029 0.01501 0.01462 -0.97413 D45 -0.97725 -0.00000 0.00035 -0.02463 -0.02389 -1.00114 D46 -3.06339 -0.00002 0.00034 -0.02445 -0.02381 -3.08720 D47 1.12455 -0.00001 0.00032 -0.02054 -0.01989 1.10466 D48 -3.10101 -0.00001 0.00016 -0.00511 -0.00442 -3.10543 D49 0.05123 -0.00001 0.00019 0.00549 0.00603 0.05726 D50 1.12904 -0.00002 0.00017 -0.00369 -0.00389 1.12516 D51 -2.00190 -0.00002 0.00020 0.00691 0.00657 -1.99534 D52 -0.99267 0.00002 0.00014 -0.03932 -0.03908 -1.03175 D53 2.15957 0.00002 0.00017 -0.02872 -0.02863 2.13094 D54 1.13166 -0.00001 -0.00007 -0.00604 -0.00599 1.12567 D55 -0.97748 -0.00001 -0.00011 0.00527 0.00506 -0.97242 D56 -3.05984 -0.00001 -0.00007 -0.00671 -0.00687 -3.06671 D57 -1.08744 -0.00001 -0.00009 -0.01829 -0.01821 -1.10564 D58 3.08661 -0.00000 -0.00013 -0.00698 -0.00716 3.07945 D59 1.00425 -0.00001 -0.00009 -0.01896 -0.01909 0.98516 D60 -3.11748 -0.00001 -0.00011 -0.01402 -0.01399 -3.13147 D61 1.05657 -0.00000 -0.00015 -0.00271 -0.00294 1.05363 D62 -1.02579 -0.00001 -0.00011 -0.01470 -0.01487 -1.04066 D63 1.92192 -0.00001 -0.00056 0.00974 0.00908 1.93100 D64 -1.26026 -0.00000 -0.00044 0.00608 0.00555 -1.25471 D65 -2.16056 -0.00000 -0.00050 -0.00561 -0.00604 -2.16659 D66 0.94045 0.00000 -0.00038 -0.00927 -0.00957 0.93088 D67 -0.11421 -0.00001 -0.00049 -0.00002 -0.00050 -0.11471 D68 2.98680 -0.00000 -0.00037 -0.00368 -0.00404 2.98276 D69 0.00764 -0.00000 -0.00001 -0.00266 -0.00270 0.00494 D70 -3.13462 -0.00000 0.00003 0.00412 0.00395 -3.13067 D71 3.13907 -0.00000 -0.00003 -0.01280 -0.01274 3.12633 D72 -0.00319 -0.00000 -0.00000 -0.00602 -0.00609 -0.00928 D73 3.13470 0.00000 -0.00001 -0.00616 -0.00644 3.12827 D74 0.00217 0.00000 0.00001 -0.00811 -0.00832 -0.00615 D75 0.00300 0.00000 0.00002 0.00427 0.00442 0.00742 D76 -3.12953 0.00000 0.00004 0.00232 0.00254 -3.12699 D77 -3.14078 0.00000 0.00002 0.01004 0.01008 -3.13071 D78 0.00147 0.00000 0.00001 0.00761 0.00765 0.00912 D79 0.00146 0.00000 -0.00002 0.00347 0.00336 0.00482 D80 -3.13947 0.00000 -0.00002 0.00104 0.00093 -3.13854 D81 -0.00117 -0.00000 -0.00002 -0.00022 -0.00027 -0.00145 D82 -3.14045 -0.00000 0.00001 -0.00336 -0.00337 3.13937 D83 3.13126 -0.00000 -0.00004 0.00140 0.00133 3.13259 D84 -0.00801 -0.00000 -0.00001 -0.00174 -0.00177 -0.00978 D85 0.00079 -0.00003 -0.00022 0.00142 0.00125 0.00204 D86 3.13845 -0.00000 0.00007 -0.00933 -0.00921 3.12924 D87 -3.13962 -0.00001 -0.00020 0.01207 0.01202 -3.12759 D88 -0.00196 0.00001 0.00009 0.00132 0.00157 -0.00039 D89 -3.11309 -0.00000 0.00118 -0.01247 -0.01133 -3.12442 D90 0.02914 -0.00000 0.00114 -0.01286 -0.01177 0.01737 D91 0.02726 -0.00002 0.00117 -0.02357 -0.02236 0.00491 D92 -3.11369 -0.00002 0.00112 -0.02396 -0.02280 -3.13649 D93 -3.14150 0.00000 -0.00002 0.00229 0.00228 -3.13922 D94 0.00061 -0.00000 0.00001 0.00098 0.00101 0.00162 D95 -0.00057 0.00000 -0.00002 0.00475 0.00470 0.00413 D96 3.14154 0.00000 0.00002 0.00344 0.00342 -3.13822 D97 3.14138 -0.00000 0.00004 -0.00383 -0.00378 3.13760 D98 -0.00074 -0.00000 0.00000 -0.00252 -0.00249 -0.00322 D99 -0.00250 -0.00000 0.00000 -0.00070 -0.00073 -0.00323 D100 3.13856 -0.00000 -0.00003 0.00062 0.00057 3.13913 D101 -3.14072 -0.00000 0.00003 -0.00035 -0.00033 -3.14106 D102 0.00315 -0.00001 0.00008 0.00077 0.00083 0.00399 D103 0.00024 0.00000 0.00007 0.00002 0.00010 0.00034 D104 -3.13907 -0.00000 0.00012 0.00114 0.00126 -3.13781 D105 3.14099 0.00000 -0.00002 -0.00057 -0.00058 3.14041 D106 -0.00061 0.00000 0.00000 0.00257 0.00252 0.00191 D107 0.00001 0.00000 -0.00006 -0.00097 -0.00101 -0.00099 D108 -3.14159 0.00000 -0.00004 0.00218 0.00209 -3.13950 D109 -0.00028 -0.00000 -0.00002 0.00057 0.00056 0.00028 D110 -3.14091 -0.00000 0.00000 -0.00036 -0.00036 -3.14127 D111 3.13908 0.00000 -0.00007 -0.00058 -0.00065 3.13842 D112 -0.00156 0.00000 -0.00005 -0.00150 -0.00157 -0.00312 D113 -0.00023 -0.00000 0.00000 0.00130 0.00131 0.00108 D114 -3.14118 -0.00000 0.00003 0.00092 0.00096 -3.14022 D115 3.14138 -0.00000 -0.00002 -0.00188 -0.00195 3.13943 D116 0.00043 -0.00000 0.00000 -0.00226 -0.00230 -0.00187 D117 0.00006 -0.00000 -0.00004 -0.00024 -0.00027 -0.00021 D118 3.14116 -0.00000 -0.00003 0.00029 0.00025 3.14140 D119 3.14069 -0.00000 -0.00006 0.00071 0.00064 3.14134 D120 -0.00140 -0.00000 -0.00006 0.00124 0.00116 -0.00023 D121 0.00019 0.00000 0.00005 -0.00069 -0.00065 -0.00046 D122 -3.14090 0.00000 0.00004 -0.00121 -0.00117 3.14111 D123 3.14114 0.00000 0.00002 -0.00029 -0.00029 3.14085 D124 0.00005 0.00000 0.00002 -0.00082 -0.00081 -0.00077 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.455714 0.001800 NO RMS Displacement 0.131459 0.001200 NO Predicted change in Energy=-1.892524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.702485 -1.828575 2.591443 2 9 0 -3.335940 -1.170669 1.712845 3 9 0 -6.864957 -1.426677 -1.384320 4 8 0 -0.890739 0.447845 -1.206388 5 7 0 -2.182985 2.155791 0.705239 6 7 0 1.548305 -1.030965 0.325505 7 7 0 -1.873194 2.891090 -0.406974 8 7 0 -3.456973 3.911813 0.696303 9 7 0 8.573097 0.909494 -1.794410 10 6 0 -1.562350 -0.116309 -0.119411 11 6 0 -0.893978 -1.499994 0.238316 12 6 0 -1.484419 0.913889 1.033977 13 6 0 -2.978083 -0.443698 -0.494373 14 6 0 -0.811680 -2.379624 -1.011464 15 6 0 0.458196 -1.394305 0.910707 16 6 0 -3.830272 -0.971597 0.450289 17 6 0 -3.463107 -0.257876 -1.771232 18 6 0 2.645178 -1.037979 1.142376 19 6 0 -5.149481 -1.312402 0.178658 20 6 0 -4.783913 -0.586452 -2.098096 21 6 0 -3.162824 2.797164 1.351083 22 6 0 2.392900 -1.443058 2.427595 23 6 0 -5.599804 -1.106623 -1.109876 24 6 0 3.923328 -0.636116 0.556393 25 6 0 -2.662665 3.945809 -0.389062 26 6 0 5.110850 -0.617994 1.265881 27 6 0 3.939909 -0.258677 -0.764173 28 6 0 6.304786 -0.225871 0.661814 29 6 0 5.139770 0.135563 -1.368870 30 6 0 6.342927 0.158841 -0.667605 31 6 0 7.587372 0.565472 -1.289035 32 1 0 -1.566004 -1.993781 0.973839 33 1 0 -0.426983 1.132849 1.200252 34 1 0 -1.925657 0.517868 1.955280 35 1 0 -0.148485 -1.896539 -1.715910 36 1 0 -1.806615 -2.505831 -1.461235 37 1 0 -0.418848 -3.372842 -0.762137 38 1 0 -1.131186 1.392853 -1.229050 39 1 0 -2.770874 0.146880 -2.506127 40 1 0 -5.800215 -1.722387 0.936082 41 1 0 -5.177821 -0.444701 -3.092179 42 1 0 -3.616406 2.432238 2.270330 43 1 0 3.084945 -1.543460 3.250732 44 1 0 -2.651522 4.725532 -1.143738 45 1 0 5.114412 -0.918805 2.315865 46 1 0 2.994075 -0.278280 -1.303482 47 1 0 7.234581 -0.212137 1.217811 48 1 0 5.152461 0.434049 -2.408687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.184931 0.000000 3 F 8.557709 4.702332 0.000000 4 O 4.705738 4.137695 6.263926 0.000000 5 N 5.268669 3.661954 6.254694 2.870766 0.000000 6 N 2.546776 5.079378 8.594362 3.237671 4.921599 7 N 6.156286 4.809485 6.672032 2.752041 1.368814 8 N 7.337895 5.184557 6.666545 4.712205 2.169502 9 N 9.416967 12.587814 15.619199 9.493318 11.112822 10 C 3.925565 2.759430 5.606665 1.396729 2.495531 11 C 2.862493 2.871562 6.187965 2.425130 3.904397 12 C 3.837884 2.869559 6.346384 2.364083 1.462321 13 C 4.998672 2.351247 4.106829 2.378827 2.971294 14 C 3.946807 3.905806 6.139160 2.835283 5.039597 15 C 1.753038 3.884444 7.674423 3.113717 4.429587 16 C 5.085748 1.370416 3.575220 3.660636 3.543883 17 C 6.233151 3.603908 3.617786 2.726567 3.687466 18 C 2.549293 6.009726 9.847738 4.497452 5.805378 19 C 6.350864 2.379654 2.323535 4.811831 4.594100 20 C 7.323606 4.118398 2.355036 4.125739 4.705678 21 C 6.154394 3.988049 6.247323 4.149979 1.337370 22 C 1.741543 5.779677 10.011936 5.250108 6.070992 23 C 7.344373 3.618969 1.333554 4.959937 5.060893 24 C 3.992145 7.370217 10.989924 5.240001 6.715948 25 C 7.317865 5.572222 6.892997 4.005433 2.152151 26 C 4.759863 8.476643 12.292171 6.577780 7.823568 27 C 4.919924 7.739852 10.885491 4.902028 6.743786 28 C 6.138232 9.743761 13.381730 7.464559 8.815693 29 C 6.263498 9.112676 12.105961 6.040774 7.874388 30 C 6.810712 10.055575 13.322002 7.259458 8.863616 31 C 8.257798 11.460549 14.589295 8.479329 10.097827 32 H 2.791053 2.087179 5.827643 3.342291 4.203779 33 H 3.461379 3.745794 7.394504 2.544842 2.091648 34 H 3.580172 2.213330 6.271432 3.327477 2.076442 35 H 4.391134 4.737417 6.741047 2.511313 5.140285 36 H 4.814401 3.767794 5.172747 3.102899 5.154220 37 H 3.858580 4.414128 6.762174 3.875267 5.985913 38 H 5.323167 4.481889 6.391399 0.975381 2.330199 39 H 6.477026 4.455890 4.527256 2.305387 3.833303 40 H 6.710931 2.642046 2.570094 5.779537 5.308287 41 H 8.294375 5.196904 2.593740 4.767800 5.491082 42 H 6.075398 3.656554 6.229026 4.843000 2.140241 43 H 2.488387 6.613005 10.977153 6.295814 6.922072 44 H 8.255741 6.587388 7.460602 4.626325 3.200283 45 H 4.513172 8.475583 12.548090 7.094775 8.080795 46 H 4.777577 7.068499 9.926019 3.953285 6.063135 47 H 6.867898 10.625430 14.388995 8.504889 9.724215 48 H 7.065625 9.571577 12.203686 6.161654 8.152895 6 7 8 9 10 6 N 0.000000 7 N 5.256015 0.000000 8 N 7.044243 2.183450 0.000000 9 N 7.589935 10.722719 12.646746 0.000000 10 C 3.272724 3.037066 4.525567 10.324010 0.000000 11 C 2.488441 4.544984 6.005527 9.978132 1.577743 12 C 3.671758 2.477259 3.604517 10.447652 1.548446 13 C 4.637378 3.514147 4.540652 11.702606 1.500692 14 C 3.029175 5.410421 7.035356 9.975237 2.545950 15 C 1.289502 5.053343 6.597683 8.858711 2.603272 16 C 5.380352 4.414228 4.903832 12.744440 2.489888 17 C 5.487096 3.782197 4.845109 12.092704 2.522187 18 C 1.367647 6.184962 7.869922 6.896201 4.488304 19 C 6.705305 5.361564 5.515883 14.040619 3.793019 20 C 6.794735 4.839987 5.459288 13.443951 3.809815 21 C 6.156388 2.182368 1.325784 12.295904 3.634858 22 C 2.302595 6.709633 8.117452 7.845678 4.887894 23 C 7.291194 5.510300 5.747931 14.331938 4.273496 24 C 2.418666 6.853388 8.670184 5.434660 5.551538 25 C 6.558289 1.317580 1.345400 11.723334 4.217133 26 C 3.707637 7.993058 9.708304 4.866802 6.833910 27 C 2.739269 6.621237 8.616254 4.887990 5.541736 28 C 4.835843 8.816865 10.602526 3.530910 7.906589 29 C 4.138878 7.596041 9.614000 3.545108 6.822243 30 C 5.038879 8.662434 10.582207 2.608990 7.929037 31 C 6.451796 9.782067 11.709702 1.159918 9.249338 32 H 3.323593 5.085565 6.207160 10.903833 2.172581 33 H 3.057620 2.786775 4.142155 9.487852 2.142654 34 H 4.138051 3.348907 3.930498 11.155151 2.199663 35 H 2.792077 5.254458 7.106464 9.162204 2.777957 36 H 4.077151 5.499333 6.968846 10.932240 2.751358 37 H 3.246082 6.440350 8.026423 10.012945 3.510798 38 H 3.933345 1.863088 3.932103 9.732748 1.922179 39 H 5.297241 3.569729 4.990092 11.391831 2.688161 40 H 7.406188 6.205600 6.106758 14.865210 4.653283 41 H 7.567367 5.409102 6.024378 13.878249 4.692208 42 H 6.515394 3.227583 2.166131 12.939276 4.052789 43 H 3.343780 7.591257 8.892796 7.847945 5.915402 44 H 7.275608 2.124569 2.167174 11.873399 5.067442 45 H 4.085490 8.411646 9.971284 5.674464 7.152183 46 H 2.304427 5.876984 7.948085 5.725147 4.710549 47 H 5.813813 9.758151 11.471193 3.481832 8.898503 48 H 4.755208 7.707382 9.790719 3.507725 7.115643 11 12 13 14 15 11 C 0.000000 12 C 2.609315 0.000000 13 C 2.448691 2.531783 0.000000 14 C 1.530514 3.934925 2.951016 0.000000 15 C 1.513821 3.019389 3.832221 2.505630 0.000000 16 C 2.990979 3.065742 1.377422 3.637466 4.333777 17 C 3.490209 3.627318 1.378457 3.479817 4.884760 18 C 3.681903 4.568929 5.886695 4.288229 2.227898 19 C 4.260054 4.372714 2.433637 4.622972 5.655851 20 C 4.628712 4.790361 2.419365 4.491645 6.097969 21 C 4.985125 2.542503 3.734035 6.156999 5.556449 22 C 3.949652 4.746680 6.195488 4.793080 2.458944 23 C 4.910922 5.061123 2.773398 4.955436 6.392565 24 C 4.904477 5.645736 6.983595 5.283777 3.564762 25 C 5.760089 3.550471 4.402084 6.620018 6.320284 26 C 6.155629 6.774807 8.280078 6.585287 4.730327 27 C 5.090414 5.833660 6.925722 5.209335 4.027058 28 C 7.322905 7.880943 9.357129 7.621194 5.967394 29 C 6.454782 7.089383 8.185342 6.470986 5.427163 30 C 7.479654 8.045671 9.342071 7.599372 6.287558 31 C 8.861842 9.370975 10.643248 8.904758 7.713931 32 H 1.111952 2.909435 2.559760 2.158543 2.112047 33 H 2.841702 1.092594 3.444614 4.168591 2.693304 34 H 2.843254 1.095592 2.834256 4.293947 3.229597 35 H 2.128851 4.152723 3.407275 1.081408 2.742156 36 H 2.175566 4.245513 2.561163 1.099144 3.462798 37 H 2.175825 4.768389 3.898881 1.096797 2.735365 38 H 3.252383 2.339972 2.706233 3.792231 3.856546 39 H 3.710377 3.843905 2.106863 3.529261 4.947413 40 H 4.960594 5.058224 3.412577 5.395403 6.267056 41 H 5.527852 5.701942 3.404033 5.209269 6.977788 42 H 5.196455 2.894706 4.040055 6.464571 5.752685 43 H 4.990828 5.641955 7.210797 5.835167 3.521047 44 H 6.614847 4.542378 5.220081 7.340692 7.165437 45 H 6.383944 6.967537 8.579722 6.951524 4.886810 46 H 4.357371 5.190558 6.028987 4.357143 3.546664 47 H 8.288031 8.793332 10.357785 8.626123 6.885581 48 H 6.877977 7.492020 8.398856 6.740918 6.033024 16 17 18 19 20 16 C 0.000000 17 C 2.362067 0.000000 18 C 6.512668 6.812401 0.000000 19 C 1.389333 2.785310 7.858802 0.000000 20 C 2.748096 1.399761 8.117631 2.417488 0.000000 21 C 3.931981 4.378617 6.963100 4.712740 5.096432 22 C 6.546746 7.302576 1.370956 7.871614 8.527737 23 C 2.362963 2.392328 8.547343 1.380382 1.383052 24 C 7.761580 7.753730 1.462374 9.105818 9.103012 25 C 5.123348 4.496895 7.440204 5.844257 5.287899 26 C 8.985203 9.103102 2.504232 10.341115 10.451013 27 C 7.896764 7.471199 2.432811 9.198711 8.831300 28 C 10.164656 10.066402 3.779310 11.515825 11.432688 29 C 9.219371 8.621263 3.729148 10.505243 9.976601 30 C 10.296677 9.876738 4.287395 11.617064 11.243146 31 C 11.651198 11.091595 5.736557 12.957930 12.451112 32 H 2.538873 3.761353 4.321575 3.733350 4.666079 33 H 4.071058 4.470110 3.762182 5.415247 5.728694 34 H 2.847992 4.105170 4.896326 4.110878 5.081240 35 H 4.370754 3.697972 4.087968 5.379644 4.832141 36 H 3.178520 2.809514 5.362074 3.910023 3.599155 37 H 4.344395 4.470884 4.297326 5.244941 5.348136 38 H 3.961801 2.908045 5.078733 5.044476 4.244444 39 H 3.333723 1.087697 6.636948 3.872382 2.180961 40 H 2.163413 3.864765 8.475590 1.079460 3.395505 41 H 3.826563 2.172567 8.915309 3.384092 1.078637 42 H 3.865796 4.857410 7.247214 4.554968 5.436791 43 H 7.482629 8.351636 2.212254 8.791860 9.562675 44 H 6.032218 5.087905 8.154716 6.666722 5.803022 45 H 9.137315 9.524443 2.736493 10.491429 10.842986 46 H 7.080121 6.474134 2.584781 8.341682 7.824544 47 H 11.117412 11.107520 4.663725 12.476195 12.473153 48 H 9.530954 8.666783 4.589486 10.764500 9.993469 21 22 23 24 25 21 C 0.000000 22 C 7.071380 0.000000 23 C 5.218691 8.747011 0.000000 24 C 7.914069 2.548482 9.679249 0.000000 25 C 2.144213 7.907729 5.888414 8.078566 0.000000 26 C 8.951214 3.068804 10.981852 1.383441 9.164860 27 C 8.016313 3.739435 9.583561 1.373546 7.836606 28 C 9.962402 4.461207 12.067885 2.418833 9.945975 29 C 9.133199 4.944743 10.814275 2.404549 8.738191 30 C 10.069516 5.267737 12.017729 2.825701 9.773403 31 C 11.292359 6.695525 13.293968 4.274884 10.830507 32 H 5.064118 4.253189 4.626063 5.670122 6.191841 33 H 3.205857 4.011659 6.091798 4.740148 3.928987 34 H 2.662860 4.766366 5.053069 6.123658 4.217807 35 H 6.365809 4.881897 5.541491 4.830289 6.497281 36 H 6.153876 5.821375 4.058266 6.356013 6.595911 37 H 7.075597 4.669516 5.665596 5.299309 7.663978 38 H 3.571656 5.816581 5.121536 5.731722 3.093314 39 H 4.696349 7.316698 3.394647 7.403003 4.350349 40 H 5.249228 8.332452 2.145991 9.791396 6.612766 41 H 5.857685 9.422337 2.132073 9.807121 5.736674 42 H 1.088083 7.152231 5.280454 8.318652 3.205135 43 H 7.841192 1.080075 9.727826 2.964055 8.741579 44 H 3.194396 8.732245 6.535101 8.652535 1.085185 45 H 9.124245 2.773797 11.250129 2.143441 9.563683 46 H 7.376481 3.954624 8.635878 2.109666 7.118834 47 H 10.824956 5.140099 13.074390 3.403180 10.854770 48 H 9.426778 5.876081 10.939460 3.383448 8.802701 26 27 28 29 30 26 C 0.000000 27 C 2.370935 0.000000 28 C 1.394324 2.761731 0.000000 29 C 2.740547 1.400268 2.368876 0.000000 30 C 2.420714 2.440931 1.384491 1.392803 0.000000 31 C 3.749847 3.776067 2.465170 2.486353 1.449195 32 H 6.823375 6.028793 8.072929 7.415510 8.359384 33 H 5.808386 4.986487 6.888595 6.211579 7.090082 34 H 7.160857 6.511782 8.364591 7.817697 8.682045 35 H 6.179511 4.505925 7.077387 5.675871 6.889264 36 H 7.671532 6.209520 8.689095 7.432211 8.610770 37 H 6.502276 5.356938 7.558988 6.601156 7.629110 38 H 7.016494 5.353472 7.841512 6.397282 7.596076 39 H 8.771240 6.945033 9.619896 7.991982 9.297402 40 H 10.971772 9.995165 12.200238 11.333492 12.392204 41 H 11.174948 9.412078 12.082657 10.476601 11.788573 42 H 9.299345 8.575962 10.396293 9.756491 10.629587 43 H 2.983355 4.301289 4.336577 5.327489 5.372675 44 H 9.726970 8.272446 10.391913 9.045591 10.098588 45 H 1.092230 3.361824 2.152448 3.832702 3.401715 46 H 3.346306 1.088963 3.850447 2.186218 3.436600 47 H 2.162699 3.845165 1.083440 3.346647 2.118364 48 H 3.822431 2.157447 3.345344 1.081885 2.127044 31 32 33 34 35 31 C 0.000000 32 H 9.770090 0.000000 33 H 8.411204 3.335333 0.000000 34 H 10.051147 2.720470 1.787258 0.000000 35 H 8.129403 3.041967 4.214114 4.739762 0.000000 36 H 9.884813 2.499935 4.714541 4.563935 1.784794 37 H 8.937980 2.496275 4.914498 4.979202 1.778272 38 H 8.757934 4.063382 2.542639 3.396577 3.467396 39 H 10.437901 4.259613 4.494798 4.555894 3.417152 40 H 13.762736 4.243068 6.090466 4.590175 6.245433 41 H 12.931431 5.654854 6.594247 6.081114 5.412593 42 H 11.902879 5.047245 3.606369 2.573460 6.830439 43 H 6.732675 5.197918 4.868340 5.570764 5.936941 44 H 11.052699 7.128229 4.832208 5.275910 7.102422 45 H 4.616699 6.898156 6.013396 7.194208 6.701437 46 H 4.670171 5.378053 4.468065 5.954590 3.558728 47 H 2.648285 8.982431 7.778744 9.218825 8.121182 48 H 2.683222 7.904025 6.681539 8.315707 5.831947 36 37 38 39 40 36 H 0.000000 37 H 1.779422 0.000000 38 H 3.963566 4.841207 0.000000 39 H 3.009730 4.578425 2.423211 0.000000 40 H 4.723320 5.879376 6.016008 4.951754 0.000000 41 H 4.274724 6.054001 4.819036 2.546923 4.271620 42 H 6.448600 7.288291 4.416141 5.362120 4.879564 43 H 6.859748 5.632612 6.816608 8.383871 9.183446 44 H 7.287475 8.409169 3.664075 4.778536 7.470983 45 H 8.042745 6.790682 7.544381 9.304033 11.030803 46 H 5.294667 4.638687 4.451517 5.904384 9.189158 47 H 9.704718 8.513826 8.862798 10.682029 13.125019 48 H 7.613757 6.945720 6.464911 7.929136 11.653274 41 42 43 44 45 41 H 0.000000 42 H 6.282618 0.000000 43 H 10.474401 7.853373 0.000000 44 H 6.075353 4.224460 9.566540 0.000000 45 H 11.636226 9.351938 2.320109 10.204759 0.000000 46 H 8.367019 7.988586 4.727557 7.545622 4.243321 47 H 13.141454 11.218041 4.808811 11.300111 2.490024 48 H 10.390095 10.137998 6.341465 8.995503 4.914576 46 47 48 46 H 0.000000 47 H 4.933881 0.000000 48 H 2.527354 4.231344 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): 0.2582082 0.0637986 0.0601716 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 3093.3777061367 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.57D-06 NBF= 809 NBsUse= 802 1.00D-06 EigRej= 8.83D-07 NBFU= 802 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.015584 -0.029112 -0.000401 Rot= 0.999995 0.003099 -0.000328 -0.001073 Ang= 0.38 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3585 793. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2527 2069. Error on total polarization charges = 0.01996 SCF Done: E(RB3LYP) = -1795.80484816 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0032 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 0.005946417 0.000834955 0.006061748 2 9 -0.013394566 -0.001326095 0.000400686 3 9 -0.015576428 -0.003392881 -0.005768573 4 8 0.010655863 0.000084918 -0.012162065 5 7 0.000170178 0.010352876 -0.011044371 6 7 -0.003543700 0.003563970 -0.011192537 7 7 0.026360059 -0.016948162 -0.015671384 8 7 -0.027908596 0.017018900 0.015726627 9 7 -0.006964916 -0.003317817 0.004221986 10 6 0.008571724 -0.003037623 0.005341619 11 6 -0.003195940 -0.005561017 0.018067399 12 6 0.001118132 -0.006104095 0.007131073 13 6 -0.003481281 0.003843892 0.008196472 14 6 -0.002271068 -0.004683646 0.000463569 15 6 -0.004914751 -0.000228297 -0.002411657 16 6 -0.014727120 -0.004952695 0.004386772 17 6 -0.008854929 0.002077916 -0.013225399 18 6 -0.001182641 -0.003188927 0.007680311 19 6 0.007006260 -0.000964242 0.010516850 20 6 0.004670401 0.002035475 -0.002203396 21 6 -0.003107966 0.007584436 0.000535894 22 6 -0.004972359 -0.001647276 0.000122347 23 6 0.014306117 0.004094973 0.002106097 24 6 -0.006533461 -0.004032341 0.010986165 25 6 0.001697468 -0.019489263 0.018174128 26 6 0.018485361 -0.000888981 0.014795859 27 6 0.009613200 0.010155599 -0.028057913 28 6 0.006087962 -0.004771864 0.020648087 29 6 -0.011713541 0.002016408 -0.015229177 30 6 0.003888929 0.002392610 -0.007972581 31 6 -0.006948169 0.000075088 0.000421529 32 1 0.010098663 0.006483947 -0.009957691 33 1 -0.001911441 0.001716348 0.001323851 34 1 0.002682712 0.005032423 -0.004029256 35 1 0.002668487 -0.001427209 -0.006911084 36 1 0.006147949 0.000101794 0.001235591 37 1 -0.000586667 0.003432808 -0.000321388 38 1 0.002544642 0.003397604 -0.004298060 39 1 -0.006152918 -0.001886303 -0.000204955 40 1 -0.000408865 -0.000674849 0.001985610 41 1 0.000046850 0.000690706 -0.002973793 42 1 0.002397021 0.003648307 -0.005302462 43 1 -0.002644513 -0.000515912 0.000390518 44 1 0.000175018 -0.004152606 0.003304283 45 1 0.002843773 0.002244456 -0.005534788 46 1 0.007858525 0.001987628 -0.002047802 47 1 -0.002051858 -0.001584951 0.004054288 48 1 -0.002994019 -0.000090983 -0.001759028 ------------------------------------------------------------------- Cartesian Forces: Max 0.028057913 RMS 0.008243548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033791898 RMS 0.007393605 Search for a local minimum. Step number 34 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 16 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 27 ITU= 0 1 1 1 1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00034 0.00250 0.00431 0.00544 Eigenvalues --- 0.00758 0.00888 0.01002 0.01387 0.01459 Eigenvalues --- 0.01528 0.01686 0.01766 0.01945 0.02049 Eigenvalues --- 0.02084 0.02106 0.02123 0.02137 0.02154 Eigenvalues --- 0.02163 0.02168 0.02183 0.02189 0.02229 Eigenvalues --- 0.02241 0.02260 0.02281 0.02285 0.02327 Eigenvalues --- 0.02425 0.02472 0.02564 0.02951 0.03269 Eigenvalues --- 0.03971 0.04872 0.05008 0.05411 0.05543 Eigenvalues --- 0.05669 0.05797 0.05914 0.06173 0.06893 Eigenvalues --- 0.07327 0.08189 0.09370 0.09611 0.11983 Eigenvalues --- 0.12316 0.14683 0.15392 0.15814 0.15977 Eigenvalues --- 0.15985 0.15999 0.16001 0.16004 0.16024 Eigenvalues --- 0.16035 0.16094 0.16268 0.16542 0.17383 Eigenvalues --- 0.18061 0.19188 0.19352 0.20185 0.21977 Eigenvalues --- 0.22208 0.22565 0.22632 0.23219 0.23766 Eigenvalues --- 0.24217 0.24375 0.24504 0.24890 0.25000 Eigenvalues --- 0.25044 0.25628 0.25826 0.25988 0.26475 Eigenvalues --- 0.26736 0.27465 0.28618 0.28899 0.29830 Eigenvalues --- 0.30887 0.31353 0.31945 0.34245 0.34546 Eigenvalues --- 0.34687 0.34846 0.34977 0.35023 0.35345 Eigenvalues --- 0.35463 0.35591 0.35642 0.35697 0.35747 Eigenvalues --- 0.35785 0.35816 0.36087 0.36142 0.36305 Eigenvalues --- 0.36480 0.37592 0.40551 0.41045 0.41402 Eigenvalues --- 0.42121 0.42606 0.43427 0.44559 0.45588 Eigenvalues --- 0.45697 0.46298 0.46880 0.47182 0.47558 Eigenvalues --- 0.47899 0.48429 0.49478 0.49789 0.50626 Eigenvalues --- 0.50930 0.51834 0.53913 0.54701 0.59005 Eigenvalues --- 0.63095 0.64498 1.29573 RFO step: Lambda=-1.47762934D-05 EMin= 6.33546133D-06 Quartic linear search produced a step of -0.99931. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.24020624 RMS(Int)= 0.00859136 Iteration 2 RMS(Cart)= 0.01997678 RMS(Int)= 0.00045526 Iteration 3 RMS(Cart)= 0.00015865 RMS(Int)= 0.00044678 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00044678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31276 0.00345 0.01873 0.01010 0.02884 3.34160 R2 3.29104 -0.00767 -0.03685 -0.00611 -0.04293 3.24811 R3 2.58971 -0.00427 -0.00981 0.00479 -0.00501 2.58470 R4 2.52005 0.01678 0.04260 0.01253 0.05513 2.57518 R5 2.63944 0.02056 0.04084 -0.00361 0.03723 2.67667 R6 1.84320 0.00276 -0.00174 0.00166 -0.00008 1.84313 R7 2.58668 -0.01381 -0.01462 0.00467 -0.00990 2.57678 R8 2.76339 -0.00287 -0.00548 0.00237 -0.00311 2.76028 R9 2.52726 0.01507 0.01588 -0.00657 0.00932 2.53658 R10 2.43681 0.00979 0.01414 -0.01298 0.00114 2.43795 R11 2.58448 0.01151 0.02899 0.00108 0.03003 2.61450 R12 2.48987 0.00882 0.01216 0.00498 0.01711 2.50698 R13 2.50537 -0.00898 -0.00012 0.00136 0.00126 2.50663 R14 2.54244 0.01158 0.02360 -0.00300 0.02054 2.56298 R15 2.19193 -0.00874 -0.00565 -0.01713 -0.02277 2.16915 R16 2.98150 0.00387 -0.00951 0.00340 -0.00611 2.97539 R17 2.92614 0.00675 0.01017 -0.01139 -0.00121 2.92492 R18 2.83590 0.03379 0.08166 -0.00023 0.08142 2.91732 R19 2.89225 0.00632 0.01625 0.00363 0.01989 2.91214 R20 2.86071 -0.00170 -0.00289 0.00026 -0.00263 2.85808 R21 2.10129 -0.01557 -0.03903 0.00080 -0.03823 2.06305 R22 2.06470 -0.00130 -0.00443 -0.00230 -0.00673 2.05797 R23 2.07037 -0.00629 -0.01502 0.00159 -0.01343 2.05694 R24 2.60295 0.02557 0.03435 0.00578 0.04016 2.64311 R25 2.60491 0.01882 0.03900 0.00046 0.03949 2.64439 R26 2.04357 0.00550 0.01454 0.00128 0.01581 2.05938 R27 2.07708 -0.00608 -0.01468 0.00175 -0.01293 2.06415 R28 2.07265 -0.00339 -0.00917 -0.00036 -0.00953 2.06311 R29 2.62546 -0.00490 -0.00827 0.00538 -0.00289 2.62257 R30 2.64517 -0.00561 -0.01282 -0.00071 -0.01353 2.63164 R31 2.05545 -0.00448 -0.01215 0.00246 -0.00968 2.04577 R32 2.59073 0.00287 0.00353 0.00299 0.00652 2.59725 R33 2.76349 0.01345 0.02246 -0.00206 0.02041 2.78389 R34 2.60854 0.00635 0.00852 -0.00549 0.00300 2.61154 R35 2.03988 0.00190 0.00431 -0.00088 0.00343 2.04331 R36 2.61359 0.00074 0.00143 -0.00275 -0.00135 2.61224 R37 2.03833 0.00281 0.00684 -0.00079 0.00605 2.04438 R38 2.05618 -0.00670 -0.01731 0.00150 -0.01581 2.04037 R39 2.04105 -0.00135 -0.00384 0.00131 -0.00253 2.03851 R40 2.61433 0.01966 0.04182 0.00354 0.04537 2.65970 R41 2.59563 0.03238 0.05871 0.00509 0.06382 2.65945 R42 2.05070 -0.00528 -0.01120 0.00169 -0.00951 2.04119 R43 2.63489 -0.00903 -0.01647 -0.00956 -0.02604 2.60885 R44 2.06402 -0.00593 -0.01817 0.00526 -0.01291 2.05111 R45 2.64612 -0.01209 -0.02461 -0.00307 -0.02767 2.61845 R46 2.05784 -0.00585 -0.01424 -0.00084 -0.01508 2.04276 R47 2.61631 0.01946 0.03761 0.00200 0.03959 2.65590 R48 2.04740 0.00030 -0.00134 0.00338 0.00204 2.04944 R49 2.63202 0.00898 0.01853 -0.00189 0.01662 2.64864 R50 2.04447 0.00163 0.00188 0.00315 0.00503 2.04950 R51 2.73858 -0.01485 -0.03965 0.00222 -0.03742 2.70116 A1 1.56102 0.00045 -0.00245 -0.00268 -0.00512 1.55590 A2 1.86594 0.00990 0.02336 0.00308 0.02644 1.89238 A3 2.13029 -0.00881 -0.02511 0.00607 -0.01884 2.11145 A4 1.87611 0.01240 0.02938 -0.00640 0.02237 1.89847 A5 2.27671 -0.00360 -0.00419 -0.00007 -0.00400 2.27271 A6 1.98832 -0.00654 -0.02222 0.00752 -0.01480 1.97352 A7 1.85809 -0.02423 -0.06046 0.01511 -0.04609 1.81200 A8 1.86365 -0.02459 -0.06514 0.01698 -0.04895 1.81469 A9 1.90391 -0.00910 -0.03302 0.01956 -0.01285 1.89105 A10 1.86163 0.01050 0.04034 0.00137 0.04160 1.90323 A11 1.92548 -0.00303 0.00014 -0.04059 -0.04079 1.88469 A12 1.97498 -0.00973 -0.05283 0.02928 -0.02301 1.95197 A13 1.83897 0.01690 0.06883 0.01972 0.08883 1.92780 A14 1.95923 -0.00622 -0.02483 -0.03017 -0.05550 1.90373 A15 1.91949 0.00727 0.02979 -0.00959 0.02028 1.93977 A16 2.00190 -0.00528 -0.01986 0.02556 0.00562 2.00751 A17 1.85814 -0.00023 -0.00479 0.01304 0.00844 1.86658 A18 1.93349 -0.00283 -0.01150 0.00332 -0.00855 1.92494 A19 1.89380 -0.00090 -0.00495 -0.01908 -0.02414 1.86966 A20 1.85150 0.00199 0.01120 -0.01559 -0.00456 1.84693 A21 1.95361 0.00322 0.00726 -0.02445 -0.01708 1.93653 A22 1.90324 -0.00162 -0.01663 -0.01526 -0.03144 1.87180 A23 1.87930 -0.00343 -0.00712 0.01443 0.00728 1.88658 A24 1.87067 0.00086 0.02502 0.02741 0.05230 1.92297 A25 1.94509 0.00135 0.00007 -0.00486 -0.00496 1.94013 A26 1.91160 -0.00045 -0.00984 0.00241 -0.00756 1.90404 A27 2.08968 0.02568 0.06194 0.01922 0.08103 2.17071 A28 2.13409 -0.01247 -0.02524 -0.01469 -0.04005 2.09404 A29 2.05923 -0.01319 -0.03656 -0.00423 -0.04081 2.01842 A30 1.88406 0.00742 0.04905 0.00143 0.05039 1.93445 A31 1.92993 0.00129 0.00268 0.00005 0.00281 1.93274 A32 1.93273 -0.00253 -0.01890 0.01543 -0.00358 1.92915 A33 1.91756 -0.00357 -0.01792 -0.00764 -0.02546 1.89210 A34 1.91024 -0.00258 -0.01475 -0.01016 -0.02518 1.88506 A35 1.88941 -0.00015 -0.00122 0.00059 -0.00057 1.88884 A36 1.96828 0.00224 0.00870 -0.00273 0.00559 1.97387 A37 2.13297 -0.00564 -0.03158 -0.02662 -0.05842 2.07455 A38 2.18120 0.00342 0.02299 0.02747 0.05002 2.23123 A39 2.05369 0.01499 0.03127 0.01298 0.04423 2.09792 A40 2.07945 -0.01731 -0.04672 -0.01512 -0.06186 2.01759 A41 2.15003 0.00233 0.01546 0.00215 0.01764 2.16767 A42 2.11376 0.00652 0.02218 0.00121 0.02343 2.13718 A43 2.03989 0.00149 0.02373 0.00612 0.02983 2.06972 A44 2.12952 -0.00801 -0.04592 -0.00737 -0.05332 2.07620 A45 1.99749 -0.00156 -0.00150 -0.00787 -0.00945 1.98804 A46 2.04906 0.01074 0.03291 -0.00573 0.02723 2.07629 A47 2.23658 -0.00919 -0.03136 0.01343 -0.01787 2.21872 A48 2.04395 0.00165 -0.00088 -0.00352 -0.00441 2.03954 A49 2.12750 -0.00183 -0.01410 -0.01709 -0.03118 2.09632 A50 2.11173 0.00018 0.01497 0.02060 0.03559 2.14732 A51 2.06926 0.00069 -0.00503 0.00069 -0.00434 2.06492 A52 2.12816 -0.00155 -0.00907 -0.00809 -0.01715 2.11101 A53 2.08576 0.00085 0.01409 0.00739 0.02149 2.10725 A54 1.90419 0.00811 0.02202 -0.00276 0.01709 1.92128 A55 2.15623 -0.00265 -0.00902 -0.00360 -0.01383 2.14240 A56 2.22274 -0.00546 -0.01300 0.00700 -0.00745 2.21529 A57 1.90945 0.00542 0.01763 0.00482 0.02240 1.93186 A58 2.12898 -0.00512 -0.02739 -0.00243 -0.02984 2.09914 A59 2.24466 -0.00030 0.00984 -0.00229 0.00752 2.25218 A60 2.05536 0.00205 0.01030 0.00444 0.01475 2.07012 A61 2.09772 -0.00406 -0.01515 -0.00815 -0.02328 2.07444 A62 2.13010 0.00200 0.00486 0.00371 0.00853 2.13863 A63 2.15118 -0.00976 -0.02878 0.00452 -0.02428 2.12690 A64 2.06158 0.01081 0.03171 0.00199 0.03367 2.09525 A65 2.07043 -0.00105 -0.00293 -0.00651 -0.00940 2.06103 A66 1.92249 0.02833 0.07443 -0.02120 0.05254 1.97503 A67 2.16465 -0.01469 -0.03797 0.02399 -0.01376 2.15089 A68 2.19597 -0.01363 -0.03640 -0.00261 -0.03880 2.15717 A69 2.11358 -0.00144 -0.00111 0.00113 0.00004 2.11362 A70 2.08541 0.00375 0.01673 0.00452 0.02124 2.10665 A71 2.08419 -0.00230 -0.01562 -0.00567 -0.02130 2.06289 A72 2.09774 0.00223 0.01412 0.00265 0.01679 2.11454 A73 2.04960 0.00503 0.02851 0.00637 0.03486 2.08446 A74 2.13584 -0.00726 -0.04263 -0.00904 -0.05168 2.08416 A75 2.11500 -0.00526 -0.02202 0.00641 -0.01563 2.09937 A76 2.11308 -0.00229 -0.01586 -0.00814 -0.02400 2.08908 A77 2.05511 0.00755 0.03788 0.00173 0.03963 2.09473 A78 2.12643 -0.00794 -0.03306 0.00257 -0.03051 2.09592 A79 2.09761 0.00084 -0.00035 -0.00146 -0.00180 2.09581 A80 2.05915 0.00711 0.03341 -0.00111 0.03231 2.09145 A81 2.04319 0.01347 0.04499 -0.00625 0.03870 2.08190 A82 2.10991 -0.00449 -0.01333 0.00717 -0.00613 2.10378 A83 2.13008 -0.00898 -0.03166 -0.00092 -0.03257 2.09751 A84 3.15423 -0.00150 -0.01315 -0.02395 -0.03710 3.11713 A85 3.12279 0.00115 0.01821 0.02159 0.03981 3.16260 D1 0.01836 -0.00055 -0.00878 0.03765 0.02914 0.04750 D2 3.12075 0.00000 -0.00506 -0.01188 -0.01496 3.10579 D3 -0.01087 0.00045 0.00552 -0.01875 -0.01297 -0.02384 D4 -3.13921 -0.00005 -0.00449 -0.02615 -0.03059 3.11338 D5 -2.84345 0.00812 0.06970 0.08293 0.15235 -2.69110 D6 -0.70464 -0.00253 0.01076 0.13030 0.14194 -0.56271 D7 1.42762 -0.00531 0.00606 0.07063 0.07609 1.50371 D8 -3.12137 -0.00064 -0.02075 -0.02324 -0.04278 3.11903 D9 0.00761 -0.00083 -0.01064 -0.05281 -0.06267 -0.05506 D10 -0.98491 -0.00024 -0.02377 0.09204 0.06808 -0.91683 D11 1.08190 0.00175 0.00086 0.10123 0.10219 1.18409 D12 -3.12852 -0.00163 -0.02359 0.10388 0.08019 -3.04834 D13 2.17249 -0.00011 -0.03648 0.12912 0.09258 2.26506 D14 -2.04389 0.00188 -0.01185 0.13832 0.12669 -1.91720 D15 0.02887 -0.00150 -0.03630 0.14096 0.10468 0.13355 D16 -0.01845 0.00106 0.01835 0.07905 0.09890 0.08046 D17 3.12978 0.00028 0.01640 -0.01785 -0.00008 3.12970 D18 3.10910 0.00081 0.02957 0.04618 0.07646 -3.09763 D19 -0.02585 0.00003 0.02763 -0.05072 -0.02253 -0.04838 D20 -0.02083 0.00058 0.00982 -0.04646 -0.03665 -0.05748 D21 -3.12194 0.00025 0.00732 0.00614 0.01527 -3.10667 D22 0.01235 -0.00020 -0.00548 0.03210 0.02690 0.03925 D23 -3.13984 -0.00011 0.00401 0.01687 0.02064 -3.11920 D24 0.00585 0.00010 -0.00057 0.00803 0.00673 0.01258 D25 3.13589 0.00068 0.00839 0.02398 0.03211 -3.11518 D26 0.02177 -0.00152 -0.01866 -0.07311 -0.09058 -0.06880 D27 -3.12678 -0.00069 -0.01661 0.02844 0.01356 -3.11322 D28 -0.01714 0.00076 0.01176 0.03994 0.05148 0.03433 D29 3.13626 0.00016 0.00261 0.02343 0.02578 -3.12115 D30 -0.91595 0.00193 0.00118 0.11585 0.11603 -0.79992 D31 1.27695 0.00002 -0.00548 0.13226 0.12600 1.40295 D32 -2.96431 -0.00066 -0.00588 0.13612 0.12924 -2.83507 D33 -2.98515 0.00099 0.00355 0.08257 0.08697 -2.89817 D34 -0.79225 -0.00091 -0.00311 0.09898 0.09694 -0.69531 D35 1.24967 -0.00160 -0.00352 0.10284 0.10019 1.34986 D36 1.15117 0.00299 0.02127 0.08882 0.11002 1.26119 D37 -2.93912 0.00109 0.01462 0.10523 0.11999 -2.81913 D38 -0.89719 0.00041 0.01421 0.10909 0.12323 -0.77396 D39 1.10971 0.00425 0.03566 -0.04694 -0.01203 1.09768 D40 -0.97635 0.00381 0.03557 -0.03145 0.00375 -0.97260 D41 -3.06767 0.00303 0.03162 -0.04884 -0.01784 -3.08551 D42 -3.07993 -0.00578 -0.01025 -0.00448 -0.01445 -3.09439 D43 1.11720 -0.00622 -0.01035 0.01101 0.00132 1.11852 D44 -0.97413 -0.00701 -0.01429 -0.00638 -0.02027 -0.99439 D45 -1.00114 0.00480 0.02427 0.02014 0.04438 -0.95677 D46 -3.08720 0.00436 0.02417 0.03563 0.06016 -3.02704 D47 1.10466 0.00357 0.02023 0.01824 0.03857 1.14323 D48 -3.10543 -0.00098 0.00459 0.04351 0.04672 -3.05871 D49 0.05726 -0.00200 -0.00582 0.02617 0.01863 0.07589 D50 1.12516 0.00178 0.00407 0.02982 0.03431 1.15947 D51 -1.99534 0.00076 -0.00634 0.01247 0.00622 -1.98911 D52 -1.03175 0.00618 0.03922 -0.00153 0.03914 -0.99261 D53 2.13094 0.00516 0.02880 -0.01888 0.01105 2.14199 D54 1.12567 -0.00194 0.00591 -0.05031 -0.04443 1.08124 D55 -0.97242 -0.00297 -0.00517 -0.04190 -0.04698 -1.01940 D56 -3.06671 -0.00198 0.00680 -0.05273 -0.04577 -3.11248 D57 -1.10564 0.00156 0.01809 -0.07897 -0.06091 -1.16656 D58 3.07945 0.00053 0.00701 -0.07056 -0.06347 3.01598 D59 0.98516 0.00152 0.01898 -0.08139 -0.06226 0.92290 D60 -3.13147 0.00127 0.01385 -0.05083 -0.03721 3.11451 D61 1.05363 0.00025 0.00277 -0.04241 -0.03977 1.01386 D62 -1.04066 0.00124 0.01474 -0.05324 -0.03855 -1.07922 D63 1.93100 -0.00217 -0.00970 0.10386 0.09428 2.02528 D64 -1.25471 -0.00161 -0.00604 0.04722 0.04133 -1.21338 D65 -2.16659 0.00116 0.00547 0.11381 0.11915 -2.04744 D66 0.93088 0.00172 0.00913 0.05717 0.06620 0.99709 D67 -0.11471 -0.00025 -0.00004 0.08380 0.08372 -0.03099 D68 2.98276 0.00031 0.00362 0.02716 0.03077 3.01354 D69 0.00494 0.00126 0.00269 -0.01514 -0.01275 -0.00781 D70 -3.13067 -0.00000 -0.00392 -0.01587 -0.02030 3.13222 D71 3.12633 0.00222 0.01270 0.00133 0.01417 3.14050 D72 -0.00928 0.00096 0.00608 0.00060 0.00662 -0.00266 D73 3.12827 0.00036 0.00643 0.01392 0.01954 -3.13538 D74 -0.00615 0.00079 0.00833 0.01879 0.02654 0.02039 D75 0.00742 -0.00110 -0.00439 -0.00341 -0.00761 -0.00019 D76 -3.12699 -0.00066 -0.00249 0.00146 -0.00061 -3.12760 D77 -3.13071 -0.00156 -0.01005 0.00069 -0.00953 -3.14024 D78 0.00912 -0.00123 -0.00763 -0.00301 -0.01065 -0.00153 D79 0.00482 -0.00017 -0.00337 0.00153 -0.00197 0.00285 D80 -3.13854 0.00016 -0.00095 -0.00218 -0.00309 3.14156 D81 -0.00145 0.00049 0.00024 0.00400 0.00408 0.00263 D82 3.13937 0.00042 0.00338 0.00136 0.00472 -3.13910 D83 3.13259 0.00008 -0.00138 -0.00107 -0.00260 3.12999 D84 -0.00978 0.00000 0.00176 -0.00371 -0.00196 -0.01174 D85 0.00204 -0.00029 -0.00149 -0.00217 -0.00404 -0.00200 D86 3.12924 0.00021 0.00928 0.00586 0.01520 -3.13874 D87 -3.12759 -0.00055 -0.01225 0.01519 0.00249 -3.12510 D88 -0.00039 -0.00005 -0.00147 0.02323 0.02174 0.02135 D89 -3.12442 -0.00005 0.01264 -0.06106 -0.04829 3.11048 D90 0.01737 -0.00003 0.01303 -0.06563 -0.05247 -0.03509 D91 0.00491 0.00014 0.02365 -0.07887 -0.05535 -0.05044 D92 -3.13649 0.00016 0.02404 -0.08344 -0.05953 3.08717 D93 -3.13922 -0.00004 -0.00230 0.00238 0.00018 -3.13904 D94 0.00162 -0.00039 -0.00100 -0.00087 -0.00178 -0.00016 D95 0.00413 -0.00036 -0.00471 0.00609 0.00141 0.00553 D96 -3.13822 -0.00071 -0.00340 0.00284 -0.00056 -3.13878 D97 3.13760 -0.00013 0.00382 -0.00513 -0.00118 3.13642 D98 -0.00322 0.00022 0.00249 -0.00180 0.00077 -0.00245 D99 -0.00323 -0.00006 0.00073 -0.00255 -0.00181 -0.00504 D100 3.13913 0.00030 -0.00060 0.00078 0.00014 3.13928 D101 -3.14106 -0.00003 0.00037 -0.00181 -0.00134 3.14079 D102 0.00399 -0.00006 -0.00074 0.00337 0.00275 0.00673 D103 0.00034 -0.00005 -0.00001 0.00278 0.00276 0.00310 D104 -3.13781 -0.00007 -0.00112 0.00796 0.00685 -3.13096 D105 3.14041 0.00005 0.00055 0.00138 0.00196 -3.14081 D106 0.00191 -0.00001 -0.00252 0.00874 0.00642 0.00832 D107 -0.00099 0.00007 0.00094 -0.00298 -0.00205 -0.00305 D108 -3.13950 0.00001 -0.00214 0.00438 0.00240 -3.13710 D109 0.00028 0.00001 -0.00058 -0.00028 -0.00091 -0.00063 D110 -3.14127 0.00001 0.00036 -0.00188 -0.00155 3.14036 D111 3.13842 0.00005 0.00057 -0.00544 -0.00481 3.13361 D112 -0.00312 0.00004 0.00151 -0.00704 -0.00546 -0.00858 D113 0.00108 -0.00007 -0.00131 0.00075 -0.00055 0.00053 D114 -3.14022 -0.00005 -0.00092 0.00053 -0.00042 -3.14064 D115 3.13943 0.00002 0.00192 -0.00696 -0.00484 3.13458 D116 -0.00187 0.00004 0.00231 -0.00717 -0.00471 -0.00659 D117 -0.00021 -0.00001 0.00023 -0.00194 -0.00174 -0.00195 D118 3.14140 -0.00004 -0.00029 -0.00112 -0.00140 3.14001 D119 3.14134 -0.00000 -0.00071 -0.00039 -0.00110 3.14024 D120 -0.00023 -0.00004 -0.00123 0.00043 -0.00075 -0.00098 D121 -0.00046 0.00003 0.00070 0.00172 0.00246 0.00200 D122 3.14111 0.00007 0.00122 0.00089 0.00211 -3.13996 D123 3.14085 0.00001 0.00032 0.00193 0.00232 -3.14001 D124 -0.00077 0.00005 0.00083 0.00110 0.00198 0.00121 Item Value Threshold Converged? Maximum Force 0.033792 0.000450 NO RMS Force 0.007394 0.000300 NO Maximum Displacement 0.857085 0.001800 NO RMS Displacement 0.244543 0.001200 NO Predicted change in Energy=-4.759539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753300 -2.048080 2.382511 2 9 0 -3.499793 -1.067602 1.862448 3 9 0 -7.176423 -1.003990 -1.051573 4 8 0 -1.055932 0.246371 -1.456241 5 7 0 -2.086167 2.050258 0.565326 6 7 0 1.591289 -1.040596 0.177139 7 7 0 -1.939578 2.671504 -0.639623 8 7 0 -3.401070 3.796891 0.630156 9 7 0 8.734690 1.144768 -1.340860 10 6 0 -1.581709 -0.241401 -0.234800 11 6 0 -0.863749 -1.600542 0.106291 12 6 0 -1.360406 0.819802 0.869994 13 6 0 -3.097556 -0.464543 -0.423664 14 6 0 -0.794723 -2.518162 -1.129835 15 6 0 0.505625 -1.460970 0.733012 16 6 0 -3.971956 -0.851589 0.597072 17 6 0 -3.681594 -0.270935 -1.680486 18 6 0 2.684306 -1.078817 1.024502 19 6 0 -5.336061 -1.040850 0.425610 20 6 0 -5.043862 -0.450432 -1.907096 21 6 0 -2.919423 2.776260 1.327148 22 6 0 2.408486 -1.599528 2.266182 23 6 0 -5.840786 -0.831135 -0.843686 24 6 0 3.987005 -0.600109 0.530486 25 6 0 -2.757005 3.713385 -0.560506 26 6 0 5.130020 -0.577002 1.351402 27 6 0 4.115986 -0.153128 -0.797715 28 6 0 6.343466 -0.125969 0.871798 29 6 0 5.330416 0.300970 -1.286504 30 6 0 6.459078 0.320809 -0.455714 31 6 0 7.712361 0.790724 -0.957331 32 1 0 -1.480960 -2.108658 0.849745 33 1 0 -0.304234 1.076380 0.938251 34 1 0 -1.701866 0.456714 1.837658 35 1 0 -0.211582 -2.054136 -1.924970 36 1 0 -1.796083 -2.726689 -1.513135 37 1 0 -0.321848 -3.468674 -0.875201 38 1 0 -1.159945 1.216032 -1.471280 39 1 0 -3.045965 0.016590 -2.508296 40 1 0 -5.951451 -1.341120 1.262444 41 1 0 -5.469541 -0.296214 -2.889640 42 1 0 -3.201913 2.482741 2.327065 43 1 0 3.070152 -1.739375 3.106604 44 1 0 -2.902646 4.414379 -1.369283 45 1 0 5.080920 -0.921270 2.379585 46 1 0 3.250998 -0.157594 -1.446023 47 1 0 7.209413 -0.116983 1.524666 48 1 0 5.409920 0.642329 -2.312856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.395521 0.000000 3 F 8.704227 4.691821 0.000000 4 O 4.824296 4.325815 6.259998 0.000000 5 N 5.306704 3.660862 6.152520 2.898642 0.000000 6 N 2.565330 5.362846 8.853466 3.366302 4.819518 7 N 6.217664 4.761884 6.411202 2.707206 1.363575 8 N 7.381953 5.019122 6.334822 4.739084 2.187213 9 N 9.368050 12.838938 16.058156 9.832432 11.024718 10 C 3.945462 2.959747 5.705216 1.416432 2.479189 11 C 2.827775 3.211984 6.445649 2.426835 3.877288 12 C 3.870427 3.020635 6.390986 2.415139 1.460675 13 C 5.021085 2.398287 4.162023 2.395797 2.885347 14 C 3.867031 4.286641 6.559340 2.795963 5.041017 15 C 1.768301 4.180160 7.899839 3.185326 4.367405 16 C 5.191091 1.367763 3.606920 3.731596 3.460913 17 C 6.271721 3.635948 3.625842 2.685516 3.602360 18 C 2.551948 6.240621 10.077185 4.679699 5.723579 19 C 6.474897 2.331759 2.360162 4.849516 4.487346 20 C 7.386494 4.120013 2.363506 4.073376 4.595027 21 C 6.154424 3.924111 6.170143 4.197641 1.342299 22 C 1.718828 5.945898 10.160347 5.409802 6.034546 23 C 7.441188 3.585991 1.362726 4.942780 4.938107 24 C 3.997932 7.618715 11.282206 5.485875 6.626392 25 C 7.360575 5.411125 6.482749 3.964364 2.117431 26 C 4.731060 8.658841 12.546121 6.843011 7.719700 27 C 5.001233 8.118671 11.327264 5.228957 6.721569 28 C 6.101370 9.937696 13.684213 7.765919 8.711407 29 C 6.318994 9.474253 12.576929 6.388836 7.841874 30 C 6.798754 10.318947 13.712660 7.581686 8.778082 31 C 8.224469 11.709694 14.996859 8.799329 9.995803 32 H 2.710159 2.486976 6.105211 3.323309 4.212333 33 H 3.600905 3.957574 7.450793 2.643398 2.064653 34 H 3.549464 2.357264 6.360196 3.363219 2.075065 35 H 4.414230 5.111763 7.097510 2.494988 5.153804 36 H 4.704883 4.129135 5.668226 3.064335 5.217602 37 H 3.713047 4.833136 7.286355 3.831193 5.970472 38 H 5.400614 4.669434 6.426715 0.975340 2.387799 39 H 6.528190 4.526018 4.497144 2.262709 3.808434 40 H 6.834327 2.538788 2.639865 5.820436 5.189203 41 H 8.341964 5.201662 2.606316 4.672149 5.374936 42 H 6.014576 3.592984 6.274490 4.890807 2.129708 43 H 2.446919 6.720370 11.082578 6.464310 6.885277 44 H 8.318971 6.391619 6.908317 4.559629 3.162029 45 H 4.471913 8.597527 12.728792 7.330613 7.967976 46 H 4.946727 7.572799 10.469150 4.325845 6.116001 47 H 6.793116 10.756620 14.641588 8.793962 9.592970 48 H 7.139249 9.986992 12.756067 6.534356 8.152148 6 7 8 9 10 6 N 0.000000 7 N 5.187852 0.000000 8 N 6.966359 2.239374 0.000000 9 N 7.622881 10.805677 12.577573 0.000000 10 C 3.297927 2.962594 4.512873 10.467709 0.000000 11 C 2.519081 4.468129 5.987046 10.087666 1.574508 12 C 3.557195 2.458288 3.617304 10.339461 1.547803 13 C 4.762150 3.349976 4.400282 11.976359 1.543779 14 C 3.095874 5.337006 7.054822 10.211332 2.569840 15 C 1.290106 4.994045 6.551180 8.877405 2.604030 16 C 5.582272 4.251136 4.683521 13.007686 2.603387 17 C 5.643266 3.574348 4.686680 12.501347 2.549588 18 C 1.383536 6.181789 7.807678 6.866325 4.526145 19 C 6.931805 5.143188 5.214381 14.348637 3.894922 20 C 6.979796 4.581435 5.213076 13.882139 3.850555 21 C 6.019754 2.199831 1.326451 12.066415 3.651772 22 C 2.311778 6.752116 8.096225 7.782209 4.901130 23 C 7.504779 5.246861 5.435352 14.717197 4.342611 24 C 2.461369 6.870006 8.598093 5.393241 5.632487 25 C 6.484761 1.326636 1.356270 11.801094 4.138567 26 C 3.757184 8.030951 9.614085 4.817304 6.904779 27 C 2.848163 6.683815 8.610900 4.828247 5.726115 28 C 4.888996 8.872376 10.507293 3.496938 8.002892 29 C 4.233570 7.674027 9.598640 3.507711 7.012682 30 C 5.094045 8.723359 10.511174 2.576976 8.063444 31 C 6.489089 9.838608 11.621769 1.147867 9.379077 32 H 3.321426 5.027772 6.213739 10.942717 2.161721 33 H 2.941750 2.776409 4.133581 9.322080 2.178195 34 H 3.980469 3.331474 3.937276 10.931518 2.190179 35 H 2.948978 5.193242 7.136948 9.518927 2.831949 36 H 4.144180 5.470293 7.051722 11.221188 2.802991 37 H 3.265436 6.354079 8.033439 10.174555 3.523160 38 H 3.921600 1.848750 4.012419 9.895751 1.957263 39 H 5.461989 3.429956 4.926120 11.891995 2.716503 40 H 7.626344 5.984490 5.770908 15.120832 4.748238 41 H 7.733987 5.131332 5.781094 14.360896 4.708122 42 H 6.325415 3.229607 2.155494 12.558915 4.075434 43 H 3.355160 7.654244 8.869033 7.757913 5.920196 44 H 7.234890 2.120736 2.151157 12.087960 4.970736 45 H 4.128260 8.444585 9.862338 5.608944 7.189426 46 H 2.483744 5.966251 8.012396 5.637205 4.982885 47 H 5.850830 9.806316 11.344643 3.482775 8.966328 48 H 4.859450 7.805919 9.810511 3.500189 7.347256 11 12 13 14 15 11 C 0.000000 12 C 2.586113 0.000000 13 C 2.561492 2.518091 0.000000 14 C 1.541038 3.932088 3.165291 0.000000 15 C 1.512430 2.950044 3.913270 2.505745 0.000000 16 C 3.234617 3.112592 1.398671 3.981769 4.520903 17 C 3.591752 3.616984 1.399353 3.699631 4.977345 18 C 3.701891 4.470830 5.992031 4.337802 2.231066 19 C 4.518495 4.411954 2.462580 5.022510 5.864836 20 C 4.780149 4.784722 2.447218 4.789032 6.228015 21 C 4.987252 2.543079 3.687801 6.211443 5.480700 22 C 3.920797 4.691167 6.232171 4.757875 2.447588 23 C 5.124973 5.073076 2.799307 5.328292 6.569597 24 C 4.970978 5.543124 7.149810 5.412996 3.591950 25 C 5.680393 3.517050 4.194017 6.557962 6.252352 26 C 6.206706 6.656459 8.417631 6.710232 4.748561 27 C 5.264028 5.806782 7.229943 5.460655 4.133797 28 C 7.396237 7.761710 9.535500 7.789921 5.990148 29 C 6.627466 7.048884 8.506539 6.744581 5.519192 30 C 7.591524 7.946749 9.588903 7.818684 6.327037 31 C 8.966555 9.255003 10.895633 9.129566 7.737211 32 H 1.091721 2.931011 2.634021 2.134796 2.092761 33 H 2.858519 1.089032 3.468703 4.175918 2.671356 34 H 2.816447 1.088486 2.812515 4.298699 3.125824 35 H 2.181076 4.170269 3.620715 1.089777 2.816221 36 H 2.181741 4.294964 2.828089 1.092302 3.456166 37 H 2.178738 4.745033 4.115002 1.091752 2.702209 38 H 3.241845 2.383012 2.770590 3.767516 3.846995 39 H 3.770047 3.859936 2.140057 3.659674 5.030214 40 H 5.223858 5.089331 3.428711 5.805193 6.479853 41 H 5.647141 5.680258 3.425739 5.466981 7.083987 42 H 5.203081 2.877424 4.032850 6.538636 5.642669 43 H 4.949417 5.584054 7.220014 5.787157 3.505459 44 H 6.520254 4.507089 4.973537 7.249883 7.110253 45 H 6.400653 6.841117 8.657613 7.027750 4.892423 46 H 4.628491 5.252075 6.437669 4.694691 3.739526 47 H 8.329987 8.645691 10.495256 8.768023 6.882862 48 H 7.088136 7.483271 8.784723 7.062990 6.144370 16 17 18 19 20 16 C 0.000000 17 C 2.368279 0.000000 18 C 6.673841 6.963786 0.000000 19 C 1.387804 2.786695 8.042785 0.000000 20 C 2.753319 1.392604 8.289373 2.423941 0.000000 21 C 3.847353 4.348813 6.808449 4.606869 5.038365 22 C 6.637422 7.377698 1.374404 7.979839 8.618246 23 C 2.359815 2.382471 8.730903 1.381970 1.382340 24 C 7.963212 7.987752 1.473173 9.334067 9.355254 25 C 4.863649 4.240758 7.421948 5.497882 4.937650 26 C 9.137307 9.323656 2.517975 10.517181 10.683712 27 C 8.236995 7.848275 2.495412 9.572134 9.231572 28 C 10.344561 10.345869 3.784269 11.723798 11.725987 29 C 9.560877 9.038729 3.774448 10.886025 10.419951 30 C 10.549376 10.231493 4.289394 11.906139 11.619765 31 C 11.901119 11.466137 5.718758 13.248717 12.851605 32 H 2.801629 3.823884 4.294246 4.022674 4.800433 33 H 4.157602 4.481027 3.685605 5.483132 5.735087 34 H 2.898969 4.101968 4.717794 4.176596 5.100493 35 H 4.684787 3.909036 4.246976 5.728198 5.091475 36 H 3.564183 3.100627 5.406382 4.374040 3.985552 37 H 4.726522 4.707644 4.284536 5.720906 5.698421 38 H 4.057160 2.934886 5.125770 5.111913 4.248747 39 H 3.354773 1.082572 6.820307 3.869175 2.138023 40 H 2.144938 3.867606 8.643015 1.081276 3.415116 41 H 3.835149 2.158574 9.078446 3.400468 1.081841 42 H 3.834527 4.886031 7.002067 4.537159 5.470319 43 H 7.528426 8.405869 2.218189 8.850993 9.624748 44 H 5.721923 4.759809 8.192646 6.237201 5.342325 45 H 9.226959 9.679296 2.757686 10.599330 11.004932 46 H 7.538364 6.937482 2.696904 8.832935 8.312824 47 H 11.243803 11.353887 4.653159 12.627366 12.729137 48 H 9.935747 9.159125 4.639965 11.216434 10.518570 21 22 23 24 25 21 C 0.000000 22 C 6.958154 0.000000 23 C 5.124469 8.849418 0.000000 24 C 7.728731 2.550138 9.926087 0.000000 25 C 2.113723 7.930921 5.499323 8.079491 0.000000 26 C 8.720004 3.047807 11.191138 1.407451 9.179759 27 C 7.911595 3.794087 9.979936 1.407319 7.889499 28 C 9.717581 4.427161 12.324616 2.427800 9.980517 29 C 9.001004 4.977062 11.237148 2.432724 8.807839 30 C 9.857185 5.244398 12.359780 2.816350 9.821239 31 C 11.054231 6.650973 13.650317 4.245739 10.876905 32 H 5.114637 4.170527 4.848491 5.681223 6.124809 33 H 3.143253 4.035187 6.121055 4.625108 3.900788 34 H 2.668962 4.615924 5.096943 5.932017 4.179763 35 H 6.421947 4.963586 5.861130 5.076573 6.450212 36 H 6.293771 5.764732 4.516737 6.491752 6.580686 37 H 7.113152 4.562535 6.116885 5.363846 7.590190 38 H 3.655308 5.884700 5.147334 5.813478 3.101110 39 H 4.726778 7.426878 3.361635 7.686169 4.188517 40 H 5.113726 8.423942 2.169818 9.992885 6.251051 41 H 5.807280 9.504969 2.147066 10.060610 5.372113 42 H 1.079717 6.938674 5.291416 8.025722 3.170252 43 H 7.709243 1.078734 9.789510 2.962251 8.782713 44 H 3.155069 8.808622 6.035258 8.730494 1.080151 45 H 8.876082 2.759493 11.387768 2.172316 9.568554 46 H 7.373742 4.070562 9.136576 2.155021 7.201717 47 H 10.535805 5.079044 13.282576 3.406716 10.878840 48 H 9.337090 5.916259 11.441501 3.413640 8.899482 26 27 28 29 30 26 C 0.000000 27 C 2.413843 0.000000 28 C 1.380544 2.783825 0.000000 29 C 2.787389 1.385626 2.422151 0.000000 30 C 2.416222 2.414883 1.405441 1.401600 0.000000 31 C 3.724166 3.721593 2.461689 2.453952 1.429391 32 H 6.804608 6.153375 8.071753 7.534236 8.405399 33 H 5.695216 4.905468 6.755885 6.107379 6.946684 34 H 6.926736 6.415956 8.124024 7.696598 8.478150 35 H 6.438109 4.859257 7.382980 6.055403 7.231651 36 H 7.797283 6.487496 8.871523 7.746294 8.863017 37 H 6.560670 5.540146 7.658466 6.806429 7.779274 38 H 7.123634 5.492152 7.974469 6.557153 7.738366 39 H 9.060704 7.365354 9.980320 8.469794 9.728899 40 H 11.108140 10.344508 12.360994 11.682213 12.638643 41 H 11.419981 9.812183 12.398570 10.934612 12.190023 42 H 8.929449 8.382345 10.001872 9.519383 10.283606 43 H 2.945319 4.342080 4.279255 5.345203 5.330975 44 H 9.840719 8.393451 10.541718 9.203820 10.258353 45 H 1.085399 3.408280 2.121308 3.872509 3.388362 46 H 3.395911 1.080984 3.864797 2.135346 3.391365 47 H 2.136707 3.868340 1.084519 3.407050 2.162538 48 H 3.871937 2.145384 3.406437 1.084549 2.157101 31 32 33 34 35 31 C 0.000000 32 H 9.807604 0.000000 33 H 8.242611 3.396614 0.000000 34 H 9.826047 2.757881 1.773779 0.000000 35 H 8.474576 3.051777 4.243436 4.762634 0.000000 36 H 10.153405 2.462614 4.764267 4.622851 1.769910 37 H 9.093830 2.483671 4.893509 4.967165 1.764962 38 H 8.897351 4.067404 2.560777 3.437923 3.435000 39 H 10.897081 4.271108 4.529782 4.570299 3.558357 40 H 14.006138 4.554637 6.151460 4.649952 6.604096 41 H 13.367041 5.759925 6.573975 6.091767 5.627345 42 H 11.522655 5.121045 3.507592 2.567966 6.899648 43 H 6.668364 5.093368 4.900685 5.404182 6.015446 44 H 11.224035 7.035290 4.818578 5.233494 7.027966 45 H 4.581530 6.841679 5.921819 6.942529 6.915429 46 H 4.587144 5.609691 4.455012 5.974178 3.976899 47 H 2.690204 8.941190 7.630393 8.935211 8.409740 48 H 2.675950 8.065619 6.588600 8.236426 6.246812 36 37 38 39 40 36 H 0.000000 37 H 1.769426 0.000000 38 H 3.993930 4.796268 0.000000 39 H 3.174607 4.715387 2.463968 0.000000 40 H 5.185626 6.386582 6.080362 4.950121 0.000000 41 H 4.614788 6.373476 4.782390 2.473254 4.308580 42 H 6.622814 7.346334 4.494620 5.430188 4.828590 43 H 6.782110 5.509166 6.898201 8.486307 9.216770 44 H 7.227727 8.309462 3.643739 4.545156 7.024739 45 H 8.105923 6.802412 7.638430 9.529807 11.096733 46 H 5.663726 4.904521 4.619946 6.388311 9.665485 47 H 9.855849 8.585633 8.988814 11.020681 13.220273 48 H 7.994768 7.198636 6.648346 8.481258 12.074667 41 42 43 44 45 41 H 0.000000 42 H 6.330777 0.000000 43 H 10.533945 7.600839 0.000000 44 H 5.575851 4.181361 9.673499 0.000000 45 H 11.809642 8.955187 2.289332 10.308273 0.000000 46 H 8.840308 7.927650 4.822982 7.666562 4.308955 47 H 13.426619 10.760954 4.718916 11.452596 2.430689 48 H 10.935090 9.953877 6.365342 9.177007 4.957024 46 47 48 46 H 0.000000 47 H 4.949312 0.000000 48 H 2.460125 4.305962 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): 0.2773383 0.0618725 0.0577892 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 3072.9721973632 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.93D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.005825 -0.015355 0.016114 Rot= 0.999990 -0.004385 -0.000159 0.000045 Ang= -0.50 deg. B after Tr= -0.021348 0.013587 0.016726 Rot= 0.999977 -0.006618 0.000339 0.001057 Ang= -0.77 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= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3327 1367. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2781 2029. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1795.81811083 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000939055 0.003448280 0.000560356 2 9 0.002650243 0.000691523 -0.002390808 3 9 0.003235058 0.000046405 0.001362290 4 8 0.011697786 -0.004742860 0.000438325 5 7 0.003268515 0.008703258 0.000128941 6 7 0.001863542 0.006818447 -0.003812980 7 7 0.000748441 -0.000212362 -0.003467349 8 7 0.001573926 0.009064395 0.006286636 9 7 0.018272375 0.007506126 -0.007820933 10 6 -0.004100467 0.002690516 -0.002652959 11 6 -0.001207207 -0.001664881 -0.001953702 12 6 0.003803567 0.001448095 0.000765878 13 6 -0.003582976 -0.004871752 0.002281071 14 6 0.000633267 0.000750888 -0.002652766 15 6 -0.004291513 -0.006119259 0.003516171 16 6 -0.000474752 -0.000736589 -0.000311605 17 6 -0.001591935 -0.001319997 -0.001604638 18 6 -0.001266874 -0.002227386 -0.000322088 19 6 0.003983532 0.000129828 0.001044775 20 6 0.001630848 0.000405966 -0.000153889 21 6 -0.010974559 -0.005319732 -0.005237560 22 6 0.003199027 0.000584383 -0.000074194 23 6 -0.006210319 -0.000181704 -0.002028308 24 6 0.001854187 0.000518158 -0.000929998 25 6 0.000447870 -0.008468813 0.007240442 26 6 -0.004491450 -0.002407285 0.002129244 27 6 -0.001850265 -0.000168220 0.001999621 28 6 0.005963086 0.001765381 -0.000509529 29 6 0.001368315 0.000840029 -0.001667572 30 6 -0.000998962 0.000417495 -0.000094939 31 6 -0.018057875 -0.008731251 0.009382410 32 1 -0.001591248 0.001974867 0.000593044 33 1 0.002229533 -0.002912549 -0.000191082 34 1 -0.000362694 0.001578992 -0.000199419 35 1 -0.000087467 0.000306374 0.000489596 36 1 0.000040165 0.000251093 0.000445699 37 1 -0.000658004 0.000059791 0.001654554 38 1 -0.002776130 0.000721717 -0.001466784 39 1 -0.000375169 -0.000138721 0.001879475 40 1 -0.001512215 0.000116681 -0.000805786 41 1 -0.000901899 -0.000205799 0.000138287 42 1 0.000344997 0.001425711 -0.000083720 43 1 0.000272461 -0.000452989 -0.000587974 44 1 0.001462290 -0.001470799 -0.000053407 45 1 -0.000862355 0.000797610 -0.001579437 46 1 -0.000716432 -0.000620877 0.000459032 47 1 -0.000449986 0.000218058 -0.001147690 48 1 -0.000211223 -0.000306243 0.001005267 ------------------------------------------------------------------- Cartesian Forces: Max 0.018272375 RMS 0.003852622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021201538 RMS 0.002704723 Search for a local minimum. Step number 35 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 16 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 35 27 DE= 4.47D-03 DEPred=-4.76D-04 R=-9.40D+00 Trust test=-9.40D+00 RLast= 6.10D-01 DXMaxT set to 7.07D-02 ITU= -1 0 1 1 1 1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 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 -0.99873. Iteration 1 RMS(Cart)= 0.18043785 RMS(Int)= 0.00635574 Iteration 2 RMS(Cart)= 0.01254021 RMS(Int)= 0.00004122 Iteration 3 RMS(Cart)= 0.00007988 RMS(Int)= 0.00000031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34160 -0.00051 -0.01009 0.00000 -0.01009 3.33152 R2 3.24811 0.00149 0.00604 0.00000 0.00604 3.25415 R3 2.58470 -0.00141 -0.00479 0.00000 -0.00479 2.57990 R4 2.57518 -0.00338 -0.01248 0.00000 -0.01248 2.56270 R5 2.67667 0.00281 0.00363 0.00000 0.00363 2.68030 R6 1.84313 0.00104 -0.00166 0.00000 -0.00166 1.84147 R7 2.57678 -0.00455 -0.00472 0.00000 -0.00472 2.57206 R8 2.76028 0.00368 -0.00237 0.00000 -0.00237 2.75790 R9 2.53658 0.00440 0.00656 0.00000 0.00656 2.54314 R10 2.43795 0.00495 0.01299 0.00000 0.01299 2.45094 R11 2.61450 0.00059 -0.00102 0.00000 -0.00102 2.61349 R12 2.50698 -0.00222 -0.00494 0.00000 -0.00494 2.50204 R13 2.50663 -0.00284 -0.00138 0.00000 -0.00138 2.50525 R14 2.56298 0.00103 0.00307 0.00000 0.00307 2.56605 R15 2.16915 0.02120 0.01710 0.00000 0.01710 2.18625 R16 2.97539 -0.00518 -0.00340 0.00000 -0.00340 2.97198 R17 2.92492 0.00671 0.01138 0.00000 0.01138 2.93630 R18 2.91732 0.00404 0.00029 0.00000 0.00029 2.91761 R19 2.91214 -0.00076 -0.00362 0.00000 -0.00362 2.90852 R20 2.85808 -0.00083 -0.00027 0.00000 -0.00027 2.85781 R21 2.06305 0.00038 -0.00083 0.00000 -0.00083 2.06223 R22 2.05797 0.00146 0.00230 0.00000 0.00230 2.06027 R23 2.05694 -0.00059 -0.00160 0.00000 -0.00160 2.05534 R24 2.64311 -0.00430 -0.00577 0.00000 -0.00577 2.63734 R25 2.64439 0.00086 -0.00046 0.00000 -0.00046 2.64394 R26 2.05938 -0.00027 -0.00127 0.00000 -0.00127 2.05811 R27 2.06415 -0.00024 -0.00176 0.00000 -0.00176 2.06239 R28 2.06311 0.00005 0.00036 0.00000 0.00036 2.06347 R29 2.62257 -0.00106 -0.00538 0.00000 -0.00538 2.61719 R30 2.63164 0.00085 0.00069 0.00000 0.00069 2.63233 R31 2.04577 -0.00169 -0.00247 0.00000 -0.00247 2.04330 R32 2.59725 -0.00104 -0.00298 0.00000 -0.00298 2.59427 R33 2.78389 -0.00064 0.00207 0.00000 0.00207 2.78596 R34 2.61154 0.00102 0.00552 0.00000 0.00552 2.61707 R35 2.04331 0.00020 0.00088 0.00000 0.00088 2.04419 R36 2.61224 0.00087 0.00277 0.00000 0.00277 2.61502 R37 2.04438 0.00020 0.00079 0.00000 0.00079 2.04517 R38 2.04037 -0.00055 -0.00151 0.00000 -0.00151 2.03886 R39 2.03851 -0.00023 -0.00131 0.00000 -0.00131 2.03721 R40 2.65970 -0.00120 -0.00352 0.00000 -0.00352 2.65617 R41 2.65945 -0.00244 -0.00507 0.00000 -0.00507 2.65438 R42 2.04119 -0.00111 -0.00170 0.00000 -0.00170 2.03949 R43 2.60885 0.00424 0.00954 0.00000 0.00954 2.61839 R44 2.05111 -0.00171 -0.00526 0.00000 -0.00526 2.04584 R45 2.61845 0.00178 0.00304 0.00000 0.00304 2.62150 R46 2.04276 0.00030 0.00083 0.00000 0.00083 2.04359 R47 2.65590 -0.00118 -0.00195 0.00000 -0.00195 2.65394 R48 2.04944 -0.00105 -0.00338 0.00000 -0.00338 2.04607 R49 2.64864 0.00090 0.00192 0.00000 0.00192 2.65056 R50 2.04950 -0.00107 -0.00315 0.00000 -0.00315 2.04635 R51 2.70116 -0.00076 -0.00225 0.00000 -0.00225 2.69891 A1 1.55590 0.00035 0.00267 0.00000 0.00267 1.55856 A2 1.89238 0.00030 -0.00306 0.00000 -0.00306 1.88932 A3 2.11145 0.00094 -0.00628 0.00000 -0.00628 2.10517 A4 1.89847 0.00160 0.00703 0.00000 0.00703 1.90550 A5 2.27271 -0.00255 -0.00019 0.00000 -0.00019 2.27251 A6 1.97352 -0.00182 -0.00743 0.00000 -0.00743 1.96609 A7 1.81200 -0.00466 -0.01439 0.00000 -0.01439 1.79761 A8 1.81469 -0.00638 -0.01622 0.00000 -0.01622 1.79848 A9 1.89105 -0.00180 -0.02017 0.00000 -0.02017 1.87089 A10 1.90323 0.00245 -0.00123 0.00000 -0.00122 1.90200 A11 1.88469 0.00364 0.04088 0.00000 0.04088 1.92557 A12 1.95197 -0.00455 -0.02982 0.00000 -0.02982 1.92215 A13 1.92780 -0.00308 -0.01993 0.00000 -0.01993 1.90787 A14 1.90373 0.00365 0.03061 0.00000 0.03061 1.93434 A15 1.93977 0.00220 0.00952 0.00000 0.00952 1.94930 A16 2.00751 -0.00385 -0.02546 0.00000 -0.02546 1.98206 A17 1.86658 -0.00079 -0.01322 0.00000 -0.01322 1.85336 A18 1.92494 0.00087 -0.00295 0.00000 -0.00295 1.92199 A19 1.86966 -0.00012 0.01916 0.00000 0.01916 1.88882 A20 1.84693 0.00183 0.01575 0.00000 0.01575 1.86269 A21 1.93653 0.01485 0.02432 0.00000 0.02432 1.96085 A22 1.87180 -0.00198 0.01478 0.00000 0.01478 1.88658 A23 1.88658 -0.00624 -0.01438 0.00000 -0.01438 1.87220 A24 1.92297 -0.00473 -0.02722 0.00000 -0.02722 1.89574 A25 1.94013 -0.00388 0.00502 0.00000 0.00502 1.94515 A26 1.90404 0.00192 -0.00228 0.00000 -0.00228 1.90176 A27 2.17071 -0.00743 -0.01902 0.00000 -0.01902 2.15169 A28 2.09404 0.00731 0.01477 0.00000 0.01477 2.10881 A29 2.01842 0.00012 0.00422 0.00000 0.00422 2.02264 A30 1.93445 -0.00013 -0.00130 0.00000 -0.00130 1.93315 A31 1.93274 -0.00029 -0.00013 0.00000 -0.00013 1.93261 A32 1.92915 -0.00202 -0.01532 0.00000 -0.01532 1.91384 A33 1.89210 0.00047 0.00752 0.00000 0.00752 1.89962 A34 1.88506 0.00132 0.01041 0.00000 0.01041 1.89547 A35 1.88884 0.00075 -0.00065 0.00000 -0.00065 1.88819 A36 1.97387 0.00010 0.00312 0.00000 0.00312 1.97698 A37 2.07455 0.00452 0.02678 0.00000 0.02678 2.10133 A38 2.23123 -0.00451 -0.02698 0.00000 -0.02698 2.20425 A39 2.09792 -0.00493 -0.01292 0.00000 -0.01292 2.08500 A40 2.01759 0.00370 0.01509 0.00000 0.01509 2.03268 A41 2.16767 0.00123 -0.00217 0.00000 -0.00217 2.16551 A42 2.13718 -0.00024 -0.00123 0.00000 -0.00123 2.13595 A43 2.06972 -0.00074 -0.00607 0.00000 -0.00607 2.06364 A44 2.07620 0.00098 0.00736 0.00000 0.00736 2.08355 A45 1.98804 0.00158 0.00794 0.00000 0.00794 1.99598 A46 2.07629 0.00136 0.00570 0.00000 0.00570 2.08198 A47 2.21872 -0.00293 -0.01350 0.00000 -0.01350 2.20522 A48 2.03954 0.00033 0.00353 0.00000 0.00353 2.04307 A49 2.09632 0.00157 0.01705 0.00000 0.01705 2.11337 A50 2.14732 -0.00190 -0.02058 0.00000 -0.02058 2.12674 A51 2.06492 -0.00026 -0.00069 0.00000 -0.00069 2.06423 A52 2.11101 0.00106 0.00807 0.00000 0.00807 2.11908 A53 2.10725 -0.00080 -0.00738 0.00000 -0.00738 2.09987 A54 1.92128 0.00196 0.00495 0.00000 0.00495 1.92623 A55 2.14240 0.00018 0.00480 0.00000 0.00480 2.14721 A56 2.21529 -0.00170 -0.00555 0.00000 -0.00555 2.20974 A57 1.93186 -0.00010 -0.00475 0.00000 -0.00475 1.92710 A58 2.09914 0.00040 0.00243 0.00000 0.00243 2.10157 A59 2.25218 -0.00030 0.00233 0.00000 0.00233 2.25451 A60 2.07012 -0.00058 -0.00444 0.00000 -0.00444 2.06567 A61 2.07444 0.00177 0.00811 0.00000 0.00811 2.08255 A62 2.13863 -0.00119 -0.00366 0.00000 -0.00366 2.13496 A63 2.12690 -0.00133 -0.00451 0.00000 -0.00451 2.12239 A64 2.09525 0.00002 -0.00194 0.00000 -0.00194 2.09331 A65 2.06103 0.00131 0.00646 0.00000 0.00646 2.06749 A66 1.97503 0.00785 0.02192 0.00000 0.02192 1.99695 A67 2.15089 -0.00567 -0.02421 0.00000 -0.02421 2.12669 A68 2.15717 -0.00215 0.00237 0.00000 0.00237 2.15955 A69 2.11362 -0.00001 -0.00115 0.00000 -0.00115 2.11247 A70 2.10665 -0.00088 -0.00449 0.00000 -0.00449 2.10215 A71 2.06289 0.00088 0.00566 0.00000 0.00566 2.06855 A72 2.11454 -0.00049 -0.00265 0.00000 -0.00265 2.11188 A73 2.08446 -0.00075 -0.00633 0.00000 -0.00633 2.07814 A74 2.08416 0.00124 0.00901 0.00000 0.00901 2.09317 A75 2.09937 -0.00148 -0.00640 0.00000 -0.00640 2.09297 A76 2.08908 0.00143 0.00811 0.00000 0.00811 2.09719 A77 2.09473 0.00004 -0.00171 0.00000 -0.00171 2.09302 A78 2.09592 -0.00010 -0.00257 0.00000 -0.00257 2.09335 A79 2.09581 -0.00008 0.00144 0.00000 0.00144 2.09726 A80 2.09145 0.00017 0.00112 0.00000 0.00112 2.09258 A81 2.08190 0.00076 0.00631 0.00000 0.00631 2.08821 A82 2.10378 -0.00150 -0.00719 0.00000 -0.00719 2.09659 A83 2.09751 0.00074 0.00088 0.00000 0.00088 2.09839 A84 3.11713 0.00236 0.02391 0.00000 0.02391 3.14104 A85 3.16260 -0.00143 -0.02155 0.00000 -0.02155 3.14105 D1 0.04750 -0.00192 -0.03787 0.00000 -0.03787 0.00962 D2 3.10579 -0.00083 0.00988 0.00000 0.00988 3.11567 D3 -0.02384 0.00123 0.01847 0.00000 0.01847 -0.00537 D4 3.11338 0.00081 0.02607 0.00000 0.02607 3.13945 D5 -2.69110 -0.00093 -0.08250 0.00000 -0.08250 -2.77360 D6 -0.56271 -0.00609 -0.13100 0.00000 -0.13100 -0.69371 D7 1.50371 0.00170 -0.06993 0.00000 -0.06993 1.43378 D8 3.11903 0.00266 0.02199 0.00000 0.02199 3.14102 D9 -0.05506 0.00250 0.05195 0.00000 0.05195 -0.00310 D10 -0.91683 -0.00190 -0.09175 0.00000 -0.09175 -1.00858 D11 1.18409 -0.00024 -0.10121 0.00000 -0.10121 1.08289 D12 -3.04834 -0.00229 -0.10366 0.00000 -0.10366 3.13119 D13 2.26506 -0.00181 -0.12892 0.00000 -0.12892 2.13614 D14 -1.91720 -0.00015 -0.13837 0.00000 -0.13837 -2.05558 D15 0.13355 -0.00220 -0.14083 0.00000 -0.14083 -0.00728 D16 0.08046 -0.00413 -0.08044 0.00000 -0.08044 0.00001 D17 3.12970 0.00059 0.01648 0.00000 0.01648 -3.13701 D18 -3.09763 -0.00421 -0.04680 0.00000 -0.04680 3.13876 D19 -0.04838 0.00051 0.05011 0.00000 0.05011 0.00173 D20 -0.05748 0.00208 0.04642 0.00000 0.04642 -0.01106 D21 -3.10667 0.00031 -0.00793 0.00000 -0.00794 -3.11461 D22 0.03925 -0.00110 -0.03234 0.00000 -0.03234 0.00692 D23 -3.11920 -0.00084 -0.01661 0.00000 -0.01661 -3.13581 D24 0.01258 0.00026 -0.00728 0.00000 -0.00728 0.00530 D25 -3.11518 -0.00152 -0.02369 0.00000 -0.02369 -3.13887 D26 -0.06880 0.00443 0.07181 0.00000 0.07181 0.00301 D27 -3.11322 -0.00067 -0.03014 0.00000 -0.03014 3.13982 D28 0.03433 -0.00280 -0.03965 0.00000 -0.03965 -0.00532 D29 -3.12115 -0.00105 -0.02314 0.00000 -0.02314 3.13890 D30 -0.79992 -0.00105 -0.11470 0.00000 -0.11470 -0.91462 D31 1.40295 -0.00112 -0.13131 0.00000 -0.13131 1.27164 D32 -2.83507 -0.00162 -0.13496 0.00000 -0.13496 -2.97003 D33 -2.89817 -0.00011 -0.08332 0.00000 -0.08332 -2.98149 D34 -0.69531 -0.00018 -0.09992 0.00000 -0.09992 -0.79523 D35 1.34986 -0.00067 -0.10357 0.00000 -0.10357 1.24629 D36 1.26119 0.00051 -0.08862 0.00000 -0.08862 1.17257 D37 -2.81913 0.00044 -0.10523 0.00000 -0.10523 -2.92436 D38 -0.77396 -0.00006 -0.10888 0.00000 -0.10888 -0.88284 D39 1.09768 0.00505 0.04766 0.00000 0.04766 1.14533 D40 -0.97260 0.00120 0.03180 0.00000 0.03180 -0.94080 D41 -3.08551 0.00454 0.04943 0.00000 0.04943 -3.03609 D42 -3.09439 0.00157 0.00419 0.00000 0.00419 -3.09020 D43 1.11852 -0.00228 -0.01166 0.00000 -0.01166 1.10686 D44 -0.99439 0.00106 0.00596 0.00000 0.00596 -0.98843 D45 -0.95677 -0.00282 -0.02006 0.00000 -0.02006 -0.97683 D46 -3.02704 -0.00666 -0.03592 0.00000 -0.03592 -3.06296 D47 1.14323 -0.00332 -0.01830 0.00000 -0.01830 1.12493 D48 -3.05871 -0.00342 -0.04207 0.00000 -0.04207 -3.10078 D49 0.07589 -0.00288 -0.02442 0.00000 -0.02442 0.05147 D50 1.15947 -0.00167 -0.03020 0.00000 -0.03020 1.12927 D51 -1.98911 -0.00113 -0.01255 0.00000 -0.01255 -2.00167 D52 -0.99261 0.00361 0.00010 0.00000 0.00010 -0.99251 D53 2.14199 0.00415 0.01775 0.00000 0.01774 2.15974 D54 1.08124 -0.00074 0.05028 0.00000 0.05028 1.13152 D55 -1.01940 -0.00106 0.04175 0.00000 0.04175 -0.97765 D56 -3.11248 -0.00049 0.05250 0.00000 0.05250 -3.05998 D57 -1.16656 0.00196 0.07892 0.00000 0.07892 -1.08764 D58 3.01598 0.00164 0.07040 0.00000 0.07040 3.08638 D59 0.92290 0.00221 0.08115 0.00000 0.08115 1.00405 D60 3.11451 -0.00058 0.05101 0.00000 0.05101 -3.11767 D61 1.01386 -0.00090 0.04249 0.00000 0.04249 1.05635 D62 -1.07922 -0.00033 0.05324 0.00000 0.05324 -1.02598 D63 2.02528 -0.00170 -0.10386 0.00000 -0.10386 1.92142 D64 -1.21338 -0.00007 -0.04731 0.00000 -0.04731 -1.26069 D65 -2.04744 -0.00106 -0.11354 0.00000 -0.11354 -2.16098 D66 0.99709 0.00057 -0.05699 0.00000 -0.05699 0.94010 D67 -0.03099 0.00023 -0.08366 0.00000 -0.08366 -0.11465 D68 3.01354 0.00185 -0.02711 0.00000 -0.02711 2.98642 D69 -0.00781 0.00013 0.01543 0.00000 0.01543 0.00762 D70 3.13222 0.00026 0.01635 0.00000 0.01635 -3.13461 D71 3.14050 -0.00042 -0.00146 0.00000 -0.00146 3.13904 D72 -0.00266 -0.00028 -0.00053 0.00000 -0.00053 -0.00319 D73 -3.13538 -0.00015 -0.01309 0.00000 -0.01309 3.13472 D74 0.02039 -0.00041 -0.01818 0.00000 -0.01818 0.00221 D75 -0.00019 0.00032 0.00322 0.00000 0.00322 0.00302 D76 -3.12760 0.00005 -0.00188 0.00000 -0.00188 -3.12948 D77 -3.14024 0.00020 -0.00053 0.00000 -0.00053 -3.14076 D78 -0.00153 0.00021 0.00301 0.00000 0.00301 0.00148 D79 0.00285 0.00008 -0.00140 0.00000 -0.00140 0.00145 D80 3.14156 0.00009 0.00213 0.00000 0.00213 -3.13950 D81 0.00263 -0.00015 -0.00383 0.00000 -0.00383 -0.00120 D82 -3.13910 -0.00012 -0.00134 0.00000 -0.00134 -3.14043 D83 3.12999 0.00010 0.00122 0.00000 0.00122 3.13121 D84 -0.01174 0.00013 0.00371 0.00000 0.00371 -0.00803 D85 -0.00200 -0.00045 0.00255 0.00000 0.00255 0.00054 D86 -3.13874 0.00000 -0.00591 0.00000 -0.00591 3.13854 D87 -3.12510 -0.00079 -0.01473 0.00000 -0.01473 -3.13983 D88 0.02135 -0.00034 -0.02318 0.00000 -0.02318 -0.00183 D89 3.11048 -0.00017 0.06086 0.00000 0.06086 -3.11184 D90 -0.03509 -0.00005 0.06543 0.00000 0.06543 0.03033 D91 -0.05044 0.00019 0.07891 0.00000 0.07891 0.02847 D92 3.08717 0.00031 0.08347 0.00000 0.08347 -3.11254 D93 -3.13904 -0.00008 -0.00248 0.00000 -0.00248 -3.14152 D94 -0.00016 0.00011 0.00079 0.00000 0.00079 0.00062 D95 0.00553 -0.00010 -0.00611 0.00000 -0.00611 -0.00058 D96 -3.13878 0.00009 -0.00284 0.00000 -0.00284 3.14156 D97 3.13642 0.00011 0.00500 0.00000 0.00500 3.14142 D98 -0.00245 -0.00008 0.00172 0.00000 0.00172 -0.00073 D99 -0.00504 0.00008 0.00254 0.00000 0.00254 -0.00250 D100 3.13928 -0.00011 -0.00074 0.00000 -0.00074 3.13853 D101 3.14079 0.00000 0.00171 0.00000 0.00171 -3.14069 D102 0.00673 -0.00018 -0.00348 0.00000 -0.00348 0.00325 D103 0.00310 -0.00011 -0.00277 0.00000 -0.00277 0.00033 D104 -3.13096 -0.00029 -0.00796 0.00000 -0.00796 -3.13892 D105 -3.14081 0.00003 -0.00141 0.00000 -0.00141 3.14097 D106 0.00832 -0.00017 -0.00893 0.00000 -0.00893 -0.00060 D107 -0.00305 0.00014 0.00299 0.00000 0.00299 -0.00006 D108 -3.13710 -0.00006 -0.00453 0.00000 -0.00453 3.14156 D109 -0.00063 -0.00000 0.00033 0.00000 0.00033 -0.00031 D110 3.14036 0.00001 0.00191 0.00000 0.00191 -3.14091 D111 3.13361 0.00017 0.00538 0.00000 0.00538 3.13899 D112 -0.00858 0.00018 0.00696 0.00000 0.00696 -0.00162 D113 0.00053 -0.00005 -0.00076 0.00000 -0.00076 -0.00022 D114 -3.14064 -0.00007 -0.00050 0.00000 -0.00050 -3.14114 D115 3.13458 0.00014 0.00676 0.00000 0.00676 3.14134 D116 -0.00659 0.00012 0.00701 0.00000 0.00701 0.00042 D117 -0.00195 0.00009 0.00197 0.00000 0.00197 0.00001 D118 3.14001 0.00006 0.00111 0.00000 0.00111 3.14112 D119 3.14024 0.00009 0.00039 0.00000 0.00039 3.14062 D120 -0.00098 0.00005 -0.00048 0.00000 -0.00048 -0.00146 D121 0.00200 -0.00007 -0.00175 0.00000 -0.00175 0.00025 D122 -3.13996 -0.00003 -0.00089 0.00000 -0.00089 -3.14085 D123 -3.14001 -0.00005 -0.00200 0.00000 -0.00200 3.14117 D124 0.00121 -0.00001 -0.00114 0.00000 -0.00114 0.00007 Item Value Threshold Converged? Maximum Force 0.021202 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.674682 0.001800 NO RMS Displacement 0.183019 0.001200 NO Predicted change in Energy=-3.827104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747925 -1.727399 2.542067 2 9 0 -3.576127 -1.145053 1.750726 3 9 0 -7.063825 -1.189806 -1.387455 4 8 0 -0.921866 0.303788 -1.308200 5 7 0 -2.135935 2.075630 0.721055 6 7 0 1.560586 -1.014887 0.212051 7 7 0 -1.826930 2.808495 -0.383459 8 7 0 -3.450360 3.829511 0.801995 9 7 0 8.711767 0.920152 -1.615956 10 6 0 -1.587558 -0.201983 -0.162436 11 6 0 -0.888242 -1.557459 0.221031 12 6 0 -1.443747 0.821051 0.998208 13 6 0 -3.075160 -0.466769 -0.479701 14 6 0 -0.809345 -2.516481 -0.980199 15 6 0 0.482335 -1.378233 0.834559 16 6 0 -3.991221 -0.922939 0.469241 17 6 0 -3.579712 -0.267344 -1.769340 18 6 0 2.666281 -0.973589 1.041759 19 6 0 -5.326663 -1.173331 0.200898 20 6 0 -4.913717 -0.503671 -2.093301 21 6 0 -3.105378 2.703849 1.411433 22 6 0 2.411363 -1.328984 2.343054 23 6 0 -5.760811 -0.953072 -1.095607 24 6 0 3.970765 -0.570654 0.485491 25 6 0 -2.644193 3.846036 -0.290572 26 6 0 5.132674 -0.545799 1.276076 27 6 0 4.072190 -0.198961 -0.865272 28 6 0 6.352579 -0.164074 0.741297 29 6 0 5.288333 0.184642 -1.411414 30 6 0 6.439872 0.205212 -0.610875 31 6 0 7.694925 0.599980 -1.166538 32 1 0 -1.516461 -2.018468 0.985039 33 1 0 -0.385360 1.042058 1.138248 34 1 0 -1.848622 0.427433 1.927776 35 1 0 -0.170063 -2.106007 -1.760573 36 1 0 -1.801996 -2.696844 -1.396379 37 1 0 -0.395362 -3.474426 -0.658806 38 1 0 -1.093626 1.261426 -1.363037 39 1 0 -2.899914 0.074848 -2.537399 40 1 0 -5.995575 -1.524750 0.974994 41 1 0 -5.287178 -0.345126 -3.096633 42 1 0 -3.516900 2.317859 2.331066 43 1 0 3.089164 -1.382349 3.179663 44 1 0 -2.653271 4.631886 -1.030264 45 1 0 5.091773 -0.828338 2.320370 46 1 0 3.184411 -0.214536 -1.482588 47 1 0 7.238850 -0.150678 1.363111 48 1 0 5.350928 0.468971 -2.454427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434273 0.000000 3 F 8.760913 4.691931 0.000000 4 O 4.662454 4.301311 6.321453 0.000000 5 N 5.108402 3.675211 6.276384 2.954871 0.000000 6 N 2.568475 5.363794 8.773225 3.195721 4.845064 7 N 5.980211 4.821304 6.664794 2.819191 1.361075 8 N 7.178628 5.065787 6.560821 4.824617 2.193254 9 N 9.365973 12.907051 15.917709 9.658235 11.156585 10 C 3.885320 2.916158 5.697891 1.418354 2.503756 11 C 2.844843 3.120060 6.392201 2.409133 3.873771 12 C 3.698855 2.996480 6.428080 2.420627 1.459420 13 C 5.033513 2.384500 4.154064 2.432457 2.964414 14 C 3.931171 4.122360 6.406594 2.841507 5.073617 15 C 1.762964 4.167116 7.868760 3.064701 4.335596 16 C 5.234814 1.365226 3.599921 3.753012 3.535098 17 C 6.280799 3.627844 3.624337 2.757352 3.711615 18 C 2.549362 6.284879 10.031092 4.475355 5.697532 19 C 6.533658 2.338192 2.353905 4.884823 4.583346 20 C 7.418783 4.120323 2.364734 4.147680 4.721172 21 C 5.980154 3.892399 6.218008 4.233724 1.345772 22 C 1.722024 6.019529 10.184069 5.206536 5.907639 23 C 7.496393 3.593232 1.356121 5.004027 5.060931 24 C 3.994278 7.673743 11.209525 5.283920 6.659586 25 C 7.112910 5.472327 6.789404 4.068107 2.101440 26 C 4.714333 8.742289 12.500549 6.637600 7.746781 27 C 4.999682 8.138507 11.192197 5.038803 6.799339 28 C 6.090887 10.027985 13.622907 7.572112 8.779040 29 C 6.316740 9.505044 12.428414 6.212199 7.952547 30 C 6.787805 10.378855 13.597757 7.395348 8.877892 31 C 8.211654 11.772519 14.868519 8.623044 10.118615 32 H 2.763423 2.364605 6.090046 3.317434 4.149106 33 H 3.305289 3.916577 7.480794 2.611127 2.075291 34 H 3.429682 2.342719 6.387845 3.368338 2.062832 35 H 4.415740 4.985371 6.964381 2.564559 5.244923 36 H 4.790958 3.931904 5.473399 3.128290 5.231783 37 H 3.821622 4.620507 7.086523 3.869602 5.978020 38 H 5.251117 4.652899 6.453868 0.974463 2.468354 39 H 6.508133 4.509261 4.501097 2.340089 3.899271 40 H 6.926152 2.568980 2.614290 5.856540 5.284321 41 H 8.374252 5.202353 2.606003 4.761884 5.510457 42 H 5.881953 3.511703 6.221879 4.902544 2.134918 43 H 2.450915 6.820871 11.134578 6.250787 6.730827 44 H 8.047993 6.477545 7.312501 4.669844 3.141528 45 H 4.441449 8.692370 12.713662 7.114217 7.951767 46 H 4.941970 7.551494 10.294976 4.142533 6.197336 47 H 6.782926 10.867509 14.601778 8.598821 9.656877 48 H 7.139792 9.999035 12.570444 6.378798 8.289641 6 7 8 9 10 6 N 0.000000 7 N 5.142777 0.000000 8 N 6.994699 2.254618 0.000000 9 N 7.630555 10.777246 12.736884 0.000000 10 C 3.272899 3.028057 4.544569 10.461740 0.000000 11 C 2.508231 4.506451 5.993449 10.083315 1.572707 12 C 3.607593 2.450667 3.621579 10.487046 1.553825 13 C 4.719015 3.506379 4.499060 11.922511 1.543933 14 C 3.048412 5.454076 7.100901 10.142297 2.575122 15 C 1.296982 4.934062 6.525930 8.888822 2.581089 16 C 5.558522 4.397142 4.794689 13.004266 2.587738 17 C 5.559442 3.801802 4.838670 12.349661 2.560291 18 C 1.382998 6.043538 7.780782 6.870051 4.487829 19 C 6.889080 5.333343 5.376827 14.309478 3.880262 20 C 6.891486 4.839654 5.413005 13.707988 3.857796 21 C 6.085946 2.206132 1.325723 12.328487 3.636578 22 C 2.315956 6.520410 7.958941 7.773511 4.851699 23 C 7.437516 5.489258 5.640229 14.602577 4.341772 24 C 2.465984 6.766608 8.633350 5.395895 5.608091 25 C 6.446811 1.324024 1.357896 11.801495 4.185613 26 C 3.756595 7.901989 9.645547 4.829365 6.881064 27 C 2.852108 6.639017 8.694661 4.831316 5.703222 28 C 4.895629 8.775284 10.585368 3.506844 7.991492 29 C 4.239175 7.652990 9.723631 3.507523 6.999093 30 C 5.096399 8.669996 10.627721 2.585117 8.050251 31 C 6.491412 9.805941 11.769553 1.156915 9.371012 32 H 3.327597 5.026804 6.162170 10.955241 2.149738 33 H 2.979189 2.741171 4.156584 9.505694 2.164415 34 H 4.080037 3.318393 3.925186 11.150006 2.198478 35 H 2.841995 5.366002 7.249654 9.384320 2.861580 36 H 4.089374 5.597802 7.081191 11.120705 2.791582 37 H 3.260898 6.449829 8.050742 10.157177 3.518038 38 H 3.835016 1.972493 4.103245 9.814590 1.956267 39 H 5.351921 3.641919 5.054903 11.678815 2.727519 40 H 7.611676 6.164415 5.930950 15.132630 4.740683 41 H 7.634648 5.411095 6.000067 14.133782 4.724108 42 H 6.432595 3.235022 2.151181 12.925667 4.036027 43 H 3.358318 7.377465 8.693801 7.740358 5.868102 44 H 7.154438 2.103794 2.153214 11.970133 5.025451 45 H 4.116928 8.270774 9.847287 5.626388 7.153329 46 H 2.479752 5.954858 8.099002 5.644198 4.951227 47 H 5.857856 9.695132 11.419981 3.491562 8.957422 48 H 4.866070 7.828405 9.967958 3.493113 7.337983 11 12 13 14 15 11 C 0.000000 12 C 2.563182 0.000000 13 C 2.542291 2.550334 0.000000 14 C 1.539123 3.931371 3.096084 0.000000 15 C 1.512289 2.928041 3.900490 2.501477 0.000000 16 C 3.176902 3.132241 1.395618 3.842472 4.511480 17 C 3.587476 3.661458 1.399111 3.654626 4.951221 18 C 3.694473 4.484970 5.961196 4.306832 2.230760 19 C 4.455058 4.437376 2.455954 4.858519 5.847048 20 C 4.761413 4.832495 2.446499 4.704919 6.201177 21 C 4.948889 2.544937 3.691899 6.184134 5.465150 22 C 3.929704 4.614448 6.230032 4.777774 2.449313 23 C 5.083380 5.115527 2.797955 5.193706 6.548525 24 C 4.965246 5.613969 7.112485 5.365066 3.597663 25 C 5.704635 3.500366 4.338408 6.657617 6.191453 26 C 6.195805 6.722708 8.393899 6.654469 4.744843 27 C 5.256563 5.910883 7.162751 5.404950 4.143328 28 C 7.392001 7.862516 9.511295 7.732433 5.995219 29 C 6.621923 7.178592 8.440405 6.683089 5.530333 30 C 7.582897 8.069687 9.539634 7.752107 6.331574 31 C 8.958273 9.394164 10.844558 9.059230 7.742040 32 H 1.091283 2.840481 2.642495 2.147136 2.104217 33 H 2.802082 1.090246 3.482720 4.163025 2.589002 34 H 2.788388 1.087638 2.846039 4.266503 3.144665 35 H 2.177944 4.219101 3.573139 1.089106 2.773083 36 H 2.179256 4.270594 2.726625 1.091372 3.454560 37 H 2.166057 4.721856 4.032294 1.091940 2.719285 38 H 3.239995 2.427342 2.773701 3.807881 3.779005 39 H 3.784202 3.895864 2.134989 3.675640 4.992108 40 H 5.162789 5.120788 3.429911 5.630568 6.481089 41 H 5.641568 5.735822 3.428725 5.407871 7.057539 42 H 5.136164 2.883558 3.981167 6.454933 5.647522 43 H 4.960234 5.491903 7.226903 5.812838 3.506435 44 H 6.556605 4.483314 5.145618 7.382528 7.030727 45 H 6.379610 6.868888 8.641177 6.968987 4.874109 46 H 4.614353 5.352254 6.344417 4.636963 3.744940 47 H 8.326644 8.744421 10.482112 8.709854 6.887434 48 H 7.084612 7.629695 8.704833 7.002516 6.158960 16 17 18 19 20 16 C 0.000000 17 C 2.368626 0.000000 18 C 6.682266 6.885746 0.000000 19 C 1.384958 2.784688 8.039534 0.000000 20 C 2.755613 1.392971 8.216191 2.425349 0.000000 21 C 3.850460 4.378390 6.853632 4.629474 5.083447 22 C 6.683497 7.343831 1.372829 8.030573 8.603440 23 C 2.362436 2.383554 8.693943 1.384892 1.383807 24 C 7.969792 7.885808 1.474269 9.321286 9.251414 25 C 5.013474 4.470106 7.294178 5.712376 5.226903 26 C 9.167262 9.233513 2.514160 10.533164 10.596435 27 C 8.205100 7.705428 2.492669 9.509183 9.074548 28 C 10.375167 10.245212 3.786077 11.735217 11.622378 29 C 9.532771 8.886767 3.772891 10.822281 10.247954 30 C 10.547374 10.097397 4.284946 11.874793 11.471882 31 C 11.897944 11.324004 5.713139 13.212732 12.690736 32 H 2.755117 3.861353 4.311650 3.980800 4.828264 33 H 4.160651 4.513589 3.658505 5.495730 5.773924 34 H 2.922595 4.141021 4.809599 4.200158 5.141091 35 H 4.579625 3.873817 4.144911 5.595335 5.018011 36 H 3.379347 3.033454 5.373977 4.158806 3.870209 37 H 4.551129 4.653895 4.303460 5.509251 5.594523 38 H 4.065065 2.946667 4.991517 5.127625 4.271059 39 H 3.350584 1.081266 6.700158 3.865919 2.141800 40 H 2.152997 3.866372 8.679631 1.081741 3.409906 41 H 3.837816 2.164070 8.987701 3.400176 1.082260 42 H 3.767511 4.847736 7.122336 4.472277 5.430207 43 H 7.595347 8.379127 2.217329 8.929886 9.624049 44 H 5.907174 5.040534 8.000766 6.508712 5.710833 45 H 9.270190 9.603911 2.745716 10.637434 10.940554 46 H 7.470018 6.770404 2.686438 8.728791 8.126268 47 H 11.292028 11.263532 4.657127 12.660516 12.639472 48 H 9.887416 8.987093 4.638062 11.124696 10.316946 21 22 23 24 25 21 C 0.000000 22 C 6.896818 0.000000 23 C 5.168137 8.874127 0.000000 24 C 7.851849 2.541130 9.866594 0.000000 25 C 2.100976 7.699056 5.778652 7.991689 0.000000 26 C 8.856864 3.026113 11.156109 1.405587 9.067649 27 C 8.070141 3.785322 9.864565 1.404637 7.861430 28 C 9.905908 4.410876 12.277253 2.429770 9.903920 29 C 9.207022 4.966291 11.112052 2.429960 8.808352 30 C 10.071977 5.225739 12.265124 2.810779 9.791754 31 C 11.301272 6.629795 13.545252 4.238981 10.872054 32 H 5.000675 4.212766 4.845479 5.696961 6.106666 33 H 3.199169 3.859412 6.153546 4.690709 3.873777 34 H 2.651059 4.626547 5.133407 6.077962 4.152209 35 H 6.466252 4.909917 5.746991 4.954652 6.611281 36 H 6.224958 5.797137 4.336292 6.433264 6.688900 37 H 7.056993 4.635924 5.944414 5.366971 7.666942 38 H 3.718254 5.721039 5.172827 5.693999 3.199163 39 H 4.748382 7.348416 3.364538 7.533973 4.397213 40 H 5.140503 8.519772 2.160862 10.023864 6.455909 41 H 5.863374 9.477643 2.144302 9.929350 5.694312 42 H 1.078918 6.960166 5.241775 8.234973 3.157519 43 H 7.628631 1.078043 9.837900 2.948666 8.499995 44 H 3.143821 8.518319 6.391622 8.558141 1.079253 45 H 8.971946 2.726859 11.378183 2.165604 9.408080 46 H 7.513573 4.058958 8.983996 2.149072 7.202900 47 H 10.730970 5.064911 13.254445 3.409835 10.788092 48 H 9.562880 5.906734 11.284474 3.410101 8.944764 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385594 2.789705 0.000000 29 C 2.789331 1.387236 2.426599 0.000000 30 C 2.415236 2.415366 1.404407 1.402615 0.000000 31 C 3.720793 3.721999 2.454691 2.454416 1.428202 32 H 6.816484 6.161760 8.088262 7.543335 8.413973 33 H 5.743604 5.042219 6.856540 6.279070 7.095318 34 H 7.078869 6.576436 8.307666 7.883226 8.671405 35 H 6.306704 4.736571 7.250884 5.929846 7.096111 36 H 7.736838 6.405276 8.802367 7.653492 8.773103 37 H 6.548268 5.543494 7.645484 6.801440 7.762890 38 H 6.999842 5.391304 7.868052 6.472341 7.644275 39 H 8.913487 7.175041 9.819142 8.266031 9.537300 40 H 11.175282 10.320087 12.425094 11.659483 12.654964 41 H 11.301954 9.622791 12.257505 10.722036 12.000233 42 H 9.172168 8.610763 10.300193 9.802494 10.595075 43 H 2.915373 4.327615 4.252024 5.326330 5.302431 44 H 9.630605 8.282278 10.355915 9.110012 10.122084 45 H 1.082614 3.403525 2.127052 3.871818 3.387889 46 H 3.393478 1.081422 3.871111 2.142638 3.396190 47 H 2.144684 3.872436 1.082732 3.408070 2.159084 48 H 3.872214 2.146326 3.408328 1.082884 2.157325 31 32 33 34 35 31 C 0.000000 32 H 9.815050 0.000000 33 H 8.414183 3.266448 0.000000 34 H 10.034134 2.642256 1.772640 0.000000 35 H 8.338662 3.059222 4.284837 4.779100 0.000000 36 H 10.055515 2.492564 4.733981 4.562158 1.773395 37 H 9.072559 2.465543 4.860876 4.901721 1.771220 38 H 8.815597 4.055855 2.608867 3.477788 3.514343 39 H 10.696057 4.324752 4.557285 4.600795 3.579339 40 H 14.018932 4.506254 6.171683 4.681456 6.462026 41 H 13.158780 5.803312 6.624675 6.137198 5.574103 42 H 11.869683 4.961580 3.585670 2.553331 6.892997 43 H 6.635672 5.141284 4.702918 5.405947 5.962565 44 H 11.106754 7.041377 4.767885 5.203353 7.217955 45 H 4.579850 6.846041 5.907181 7.064006 6.780373 46 H 4.594352 5.607277 4.603376 6.113438 3.861014 47 H 2.677801 8.960304 7.720217 9.123333 8.274824 48 H 2.677712 8.073309 6.792697 8.428461 6.131337 36 37 38 39 40 36 H 0.000000 37 H 1.768408 0.000000 38 H 4.021294 4.838575 0.000000 39 H 3.192119 4.732782 2.459628 0.000000 40 H 4.958157 6.150847 6.103956 4.947599 0.000000 41 H 4.535189 6.298046 4.813756 2.487600 4.297847 42 H 6.479350 7.227301 4.542543 5.395713 4.769529 43 H 6.825797 5.590398 6.717247 8.406977 9.349510 44 H 7.387083 8.423088 3.728703 4.806130 7.286716 45 H 8.051682 6.781292 7.496250 9.395782 11.190367 46 H 5.570775 4.911239 4.527069 6.181858 9.593149 47 H 9.789517 8.568351 8.880094 10.865513 13.311225 48 H 7.893426 7.196839 6.584178 8.260666 12.019941 41 42 43 44 45 41 H 0.000000 42 H 6.299626 0.000000 43 H 10.518119 7.619169 0.000000 44 H 5.998166 4.171225 9.320411 0.000000 45 H 11.717510 9.165584 2.248501 10.051194 0.000000 46 H 8.624964 8.115697 4.807229 7.600719 4.298521 47 H 13.297688 11.077760 4.694334 11.245231 2.446529 48 H 10.688521 10.244887 6.347120 9.133745 4.954681 46 47 48 46 H 0.000000 47 H 4.953843 0.000000 48 H 2.470921 4.303697 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): 0.2702902 0.0616159 0.0587215 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 3073.5164331856 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.19D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000020 -0.000092 0.000381 Rot= 0.999999 -0.001003 -0.000104 -0.000051 Ang= -0.12 deg. B after Tr= 0.005804 0.015155 -0.015836 Rot= 0.999994 0.003382 0.000055 -0.000097 Ang= 0.39 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2742 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3316 2883. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258563 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 0.000017742 0.000026087 -0.000006253 2 9 0.000023578 -0.000001980 0.000005258 3 9 -0.000060609 -0.000004377 -0.000017512 4 8 -0.000012841 -0.000029280 -0.000030625 5 7 -0.000034105 0.000119690 0.000059561 6 7 0.000001507 0.000006119 0.000021490 7 7 -0.000032223 0.000045748 0.000074374 8 7 0.000076028 0.000091654 0.000058457 9 7 -0.000092143 -0.000039802 0.000040972 10 6 0.000021633 -0.000065306 -0.000016279 11 6 0.000018641 0.000054541 -0.000001937 12 6 0.000016030 -0.000050481 -0.000023195 13 6 0.000033367 -0.000008592 0.000066397 14 6 -0.000024014 0.000022319 0.000049635 15 6 -0.000033093 -0.000002215 -0.000036750 16 6 0.000062500 0.000010819 -0.000047488 17 6 0.000021055 0.000012338 0.000011503 18 6 0.000050670 0.000051501 0.000018332 19 6 -0.000099606 0.000005639 -0.000077154 20 6 -0.000024399 -0.000003700 -0.000014322 21 6 -0.000001263 -0.000111822 -0.000074089 22 6 -0.000000050 -0.000046845 -0.000030023 23 6 0.000084545 -0.000012975 0.000089512 24 6 -0.000023446 -0.000011413 -0.000011912 25 6 -0.000028236 -0.000067272 -0.000119848 26 6 -0.000010653 0.000005073 -0.000027198 27 6 -0.000000421 -0.000036438 0.000090766 28 6 -0.000016083 0.000014503 -0.000067057 29 6 0.000002502 0.000008961 -0.000016901 30 6 0.000002981 -0.000018761 0.000048501 31 6 0.000115687 0.000063253 -0.000059257 32 1 -0.000017253 -0.000028234 0.000017714 33 1 0.000004016 -0.000001541 0.000041677 34 1 -0.000024770 -0.000004113 -0.000000352 35 1 -0.000009659 -0.000007855 -0.000006928 36 1 -0.000014993 -0.000010489 -0.000011618 37 1 0.000021114 -0.000011703 -0.000021235 38 1 0.000009998 0.000037886 -0.000013578 39 1 -0.000020479 -0.000004789 -0.000017940 40 1 0.000018270 -0.000000666 0.000008994 41 1 0.000019444 0.000005630 0.000004232 42 1 0.000000290 -0.000018076 0.000009478 43 1 0.000014161 0.000002120 0.000015452 44 1 -0.000008007 0.000016966 0.000012256 45 1 -0.000044361 -0.000008175 0.000019844 46 1 -0.000005756 0.000012289 -0.000026332 47 1 -0.000000371 -0.000001353 0.000003783 48 1 0.000003074 -0.000004885 0.000007597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119848 RMS 0.000039755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108181 RMS 0.000023426 Search for a local minimum. Step number 36 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 16 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 36 ITU= 0 -1 0 1 1 1 1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00067 0.00201 0.00405 0.00530 Eigenvalues --- 0.00746 0.00890 0.01223 0.01430 0.01483 Eigenvalues --- 0.01662 0.01759 0.01835 0.01906 0.02048 Eigenvalues --- 0.02077 0.02101 0.02115 0.02148 0.02152 Eigenvalues --- 0.02163 0.02173 0.02181 0.02193 0.02228 Eigenvalues --- 0.02239 0.02278 0.02284 0.02289 0.02346 Eigenvalues --- 0.02421 0.02470 0.02553 0.02912 0.03680 Eigenvalues --- 0.04123 0.04761 0.05020 0.05470 0.05502 Eigenvalues --- 0.05622 0.05803 0.05925 0.06475 0.07084 Eigenvalues --- 0.07887 0.08999 0.09082 0.09985 0.12193 Eigenvalues --- 0.13570 0.14966 0.15625 0.15778 0.15983 Eigenvalues --- 0.15992 0.16000 0.16003 0.16011 0.16036 Eigenvalues --- 0.16068 0.16101 0.16371 0.16517 0.17470 Eigenvalues --- 0.18003 0.19162 0.19529 0.20029 0.21960 Eigenvalues --- 0.22113 0.22489 0.22827 0.23528 0.24043 Eigenvalues --- 0.24261 0.24425 0.24585 0.24727 0.24982 Eigenvalues --- 0.25130 0.25439 0.25658 0.25914 0.26747 Eigenvalues --- 0.27436 0.27925 0.28386 0.29414 0.31127 Eigenvalues --- 0.31680 0.31982 0.34198 0.34545 0.34680 Eigenvalues --- 0.34782 0.34888 0.35094 0.35202 0.35429 Eigenvalues --- 0.35492 0.35626 0.35692 0.35697 0.35764 Eigenvalues --- 0.35793 0.35984 0.36167 0.36227 0.36484 Eigenvalues --- 0.36697 0.39232 0.41054 0.41202 0.41711 Eigenvalues --- 0.42171 0.42739 0.43939 0.44777 0.45619 Eigenvalues --- 0.46316 0.46742 0.46886 0.47466 0.47841 Eigenvalues --- 0.48147 0.48948 0.49595 0.50431 0.50982 Eigenvalues --- 0.51707 0.53021 0.54028 0.56966 0.62099 Eigenvalues --- 0.63116 0.71339 1.37165 RFO step: Lambda=-5.89741694D-06 EMin= 7.96411873D-05 Quartic linear search produced a step of -0.00111. Iteration 1 RMS(Cart)= 0.06321523 RMS(Int)= 0.00163608 Iteration 2 RMS(Cart)= 0.00282010 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33152 0.00000 -0.00000 -0.00168 -0.00168 3.32984 R2 3.25415 -0.00002 0.00000 -0.00084 -0.00084 3.25331 R3 2.57990 0.00001 -0.00000 -0.00172 -0.00172 2.57819 R4 2.56270 0.00006 -0.00000 0.00156 0.00156 2.56426 R5 2.68030 0.00004 0.00000 0.00111 0.00111 2.68141 R6 1.84147 0.00004 -0.00000 -0.00039 -0.00039 1.84108 R7 2.57206 -0.00000 -0.00000 0.00192 0.00192 2.57398 R8 2.75790 0.00008 -0.00000 -0.00049 -0.00049 2.75741 R9 2.54314 -0.00008 0.00000 -0.00019 -0.00019 2.54295 R10 2.45094 -0.00000 0.00000 0.00115 0.00114 2.45208 R11 2.61349 0.00001 -0.00000 -0.00048 -0.00048 2.61301 R12 2.50204 -0.00003 -0.00000 0.00019 0.00019 2.50223 R13 2.50525 0.00005 -0.00000 0.00038 0.00038 2.50563 R14 2.56605 0.00001 0.00000 -0.00086 -0.00086 2.56519 R15 2.18625 -0.00011 0.00000 -0.00004 -0.00004 2.18621 R16 2.97198 -0.00004 -0.00000 -0.00170 -0.00170 2.97029 R17 2.93630 0.00003 0.00000 -0.00023 -0.00023 2.93607 R18 2.91761 -0.00006 0.00000 0.00001 0.00001 2.91762 R19 2.90852 -0.00001 -0.00000 -0.00089 -0.00089 2.90763 R20 2.85781 -0.00002 -0.00000 0.00064 0.00064 2.85845 R21 2.06223 0.00003 -0.00000 -0.00086 -0.00086 2.06136 R22 2.06027 0.00001 0.00000 -0.00006 -0.00006 2.06021 R23 2.05534 0.00001 -0.00000 -0.00027 -0.00027 2.05506 R24 2.63734 -0.00006 -0.00000 0.00090 0.00090 2.63824 R25 2.64394 0.00001 -0.00000 -0.00099 -0.00099 2.64294 R26 2.05811 -0.00000 -0.00000 -0.00019 -0.00019 2.05793 R27 2.06239 0.00002 -0.00000 -0.00022 -0.00022 2.06217 R28 2.06347 0.00001 0.00000 0.00008 0.00008 2.06355 R29 2.61719 0.00005 -0.00000 -0.00094 -0.00094 2.61625 R30 2.63233 0.00001 0.00000 0.00081 0.00081 2.63315 R31 2.04330 -0.00000 -0.00000 -0.00013 -0.00013 2.04316 R32 2.59427 -0.00002 -0.00000 0.00030 0.00030 2.59457 R33 2.78596 -0.00007 0.00000 0.00082 0.00082 2.78678 R34 2.61707 -0.00007 0.00000 0.00069 0.00069 2.61776 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61502 0.00002 0.00000 -0.00125 -0.00125 2.61377 R37 2.04517 -0.00001 0.00000 -0.00007 -0.00007 2.04511 R38 2.03886 0.00001 -0.00000 -0.00004 -0.00004 2.03882 R39 2.03721 0.00002 -0.00000 -0.00075 -0.00075 2.03645 R40 2.65617 -0.00006 -0.00000 0.00127 0.00127 2.65744 R41 2.65438 -0.00005 -0.00000 -0.00052 -0.00052 2.65386 R42 2.03949 0.00001 -0.00000 0.00016 0.00016 2.03965 R43 2.61839 0.00001 0.00000 0.00039 0.00039 2.61878 R44 2.04584 0.00002 -0.00000 -0.00086 -0.00086 2.04499 R45 2.62150 0.00002 0.00000 0.00037 0.00037 2.62187 R46 2.04359 0.00002 0.00000 -0.00015 -0.00015 2.04344 R47 2.65394 -0.00004 -0.00000 0.00040 0.00040 2.65434 R48 2.04607 0.00000 -0.00000 -0.00057 -0.00057 2.04550 R49 2.65056 0.00000 0.00000 -0.00057 -0.00057 2.64999 R50 2.04635 -0.00001 -0.00000 -0.00041 -0.00041 2.04595 R51 2.69891 0.00003 -0.00000 -0.00079 -0.00079 2.69812 A1 1.55856 0.00002 0.00000 0.00007 0.00005 1.55861 A2 1.88932 0.00004 -0.00000 -0.00076 -0.00076 1.88856 A3 2.10517 0.00003 -0.00000 -0.00048 -0.00049 2.10468 A4 1.90550 -0.00000 0.00000 0.00085 0.00085 1.90635 A5 2.27251 -0.00003 -0.00000 -0.00035 -0.00036 2.27215 A6 1.96609 0.00000 -0.00000 -0.00063 -0.00065 1.96544 A7 1.79761 0.00004 -0.00000 -0.00042 -0.00042 1.79719 A8 1.79848 -0.00000 -0.00000 0.00211 0.00211 1.80059 A9 1.87089 0.00000 -0.00000 -0.00142 -0.00142 1.86947 A10 1.90200 0.00003 -0.00000 -0.00293 -0.00294 1.89907 A11 1.92557 -0.00000 0.00000 0.00139 0.00139 1.92695 A12 1.92215 -0.00002 -0.00000 -0.00021 -0.00021 1.92194 A13 1.90787 0.00000 -0.00000 0.00229 0.00229 1.91016 A14 1.93434 -0.00002 0.00000 0.00081 0.00080 1.93514 A15 1.94930 -0.00001 0.00000 0.00132 0.00132 1.95061 A16 1.98206 -0.00002 -0.00000 -0.00040 -0.00040 1.98165 A17 1.85336 0.00002 -0.00000 -0.00066 -0.00066 1.85270 A18 1.92199 0.00003 -0.00000 -0.00181 -0.00181 1.92018 A19 1.88882 -0.00002 0.00000 -0.00057 -0.00057 1.88825 A20 1.86269 -0.00001 0.00000 0.00222 0.00222 1.86491 A21 1.96085 0.00008 0.00000 0.00009 0.00009 1.96094 A22 1.88658 -0.00003 0.00000 -0.00012 -0.00012 1.88646 A23 1.87220 -0.00003 -0.00000 0.00111 0.00111 1.87331 A24 1.89574 0.00001 -0.00000 0.00017 0.00017 1.89592 A25 1.94515 -0.00004 0.00000 0.00041 0.00041 1.94556 A26 1.90176 0.00000 -0.00000 -0.00176 -0.00176 1.90000 A27 2.15169 -0.00004 -0.00000 0.00002 0.00002 2.15170 A28 2.10881 0.00005 0.00000 -0.00010 -0.00010 2.10871 A29 2.02264 -0.00001 0.00000 0.00009 0.00009 2.02273 A30 1.93315 0.00001 -0.00000 0.00186 0.00186 1.93501 A31 1.93261 0.00001 -0.00000 -0.00011 -0.00011 1.93250 A32 1.91384 0.00003 -0.00000 -0.00230 -0.00230 1.91153 A33 1.89962 -0.00001 0.00000 0.00051 0.00050 1.90013 A34 1.89547 -0.00002 0.00000 0.00007 0.00007 1.89554 A35 1.88819 -0.00001 -0.00000 -0.00005 -0.00005 1.88814 A36 1.97698 -0.00002 0.00000 0.00040 0.00039 1.97737 A37 2.10133 -0.00002 0.00000 0.00036 0.00037 2.10170 A38 2.20425 0.00004 -0.00000 -0.00073 -0.00072 2.20353 A39 2.08500 -0.00004 -0.00000 -0.00017 -0.00017 2.08483 A40 2.03268 0.00001 0.00000 0.00058 0.00058 2.03325 A41 2.16551 0.00002 -0.00000 -0.00041 -0.00041 2.16509 A42 2.13595 -0.00001 -0.00000 0.00029 0.00029 2.13624 A43 2.06364 0.00003 -0.00000 0.00160 0.00160 2.06525 A44 2.08355 -0.00002 0.00000 -0.00192 -0.00192 2.08164 A45 1.99598 0.00001 0.00000 -0.00009 -0.00010 1.99588 A46 2.08198 0.00002 0.00000 -0.00009 -0.00009 2.08190 A47 2.20522 -0.00003 -0.00000 0.00018 0.00018 2.20541 A48 2.04307 -0.00001 0.00000 0.00013 0.00013 2.04321 A49 2.11337 -0.00002 0.00000 0.00086 0.00086 2.11423 A50 2.12674 0.00002 -0.00000 -0.00099 -0.00099 2.12575 A51 2.06423 0.00001 -0.00000 -0.00047 -0.00047 2.06376 A52 2.11908 -0.00002 0.00000 0.00013 0.00013 2.11920 A53 2.09987 0.00001 -0.00000 0.00034 0.00034 2.10021 A54 1.92623 0.00000 0.00000 -0.00180 -0.00180 1.92443 A55 2.14721 -0.00002 0.00000 0.00075 0.00075 2.14796 A56 2.20974 0.00001 -0.00000 0.00105 0.00105 2.21079 A57 1.92710 -0.00001 -0.00000 0.00017 0.00013 1.92724 A58 2.10157 0.00001 0.00000 -0.00174 -0.00177 2.09981 A59 2.25451 0.00000 0.00000 0.00152 0.00149 2.25600 A60 2.06567 0.00001 -0.00000 -0.00076 -0.00076 2.06491 A61 2.08255 -0.00001 0.00000 0.00040 0.00040 2.08295 A62 2.13496 -0.00000 -0.00000 0.00036 0.00036 2.13532 A63 2.12239 -0.00005 -0.00000 0.00296 0.00296 2.12535 A64 2.09331 0.00005 -0.00000 -0.00195 -0.00195 2.09136 A65 2.06749 0.00000 0.00000 -0.00100 -0.00101 2.06648 A66 1.99695 -0.00004 0.00000 -0.00075 -0.00075 1.99620 A67 2.12669 0.00004 -0.00000 -0.00112 -0.00112 2.12556 A68 2.15955 -0.00000 0.00000 0.00187 0.00187 2.16142 A69 2.11247 0.00001 -0.00000 0.00041 0.00040 2.11288 A70 2.10215 -0.00005 -0.00000 0.00189 0.00189 2.10404 A71 2.06855 0.00004 0.00000 -0.00229 -0.00229 2.06626 A72 2.11188 0.00000 -0.00000 0.00105 0.00105 2.11293 A73 2.07814 0.00002 -0.00000 -0.00049 -0.00049 2.07764 A74 2.09317 -0.00002 0.00000 -0.00056 -0.00056 2.09261 A75 2.09297 0.00001 -0.00000 -0.00045 -0.00045 2.09252 A76 2.09719 -0.00001 0.00000 0.00030 0.00030 2.09749 A77 2.09302 -0.00000 -0.00000 0.00015 0.00015 2.09317 A78 2.09335 0.00000 -0.00000 -0.00047 -0.00047 2.09288 A79 2.09726 0.00000 0.00000 0.00010 0.00010 2.09736 A80 2.09258 -0.00000 0.00000 0.00037 0.00037 2.09295 A81 2.08821 -0.00002 0.00000 0.00046 0.00046 2.08867 A82 2.09659 0.00002 -0.00000 -0.00042 -0.00042 2.09617 A83 2.09839 0.00000 0.00000 -0.00005 -0.00005 2.09834 A84 3.14104 -0.00000 0.00000 -0.00852 -0.00852 3.13252 A85 3.14105 0.00002 -0.00000 0.01359 0.01359 3.15464 D1 0.00962 -0.00001 -0.00000 0.00957 0.00957 0.01920 D2 3.11567 -0.00001 0.00000 0.01053 0.01053 3.12620 D3 -0.00537 0.00001 0.00000 -0.01104 -0.01104 -0.01641 D4 3.13945 0.00000 0.00000 0.00245 0.00242 -3.14131 D5 -2.77360 0.00001 -0.00000 0.02375 0.02374 -2.74986 D6 -0.69371 0.00000 -0.00000 0.02109 0.02109 -0.67262 D7 1.43378 0.00000 -0.00000 0.02106 0.02106 1.45484 D8 3.14102 -0.00001 0.00000 -0.00694 -0.00694 3.13408 D9 -0.00310 -0.00000 0.00000 -0.00111 -0.00111 -0.00422 D10 -1.00858 -0.00002 -0.00000 0.00236 0.00236 -1.00622 D11 1.08289 0.00002 -0.00000 0.00256 0.00255 1.08544 D12 3.13119 -0.00000 -0.00000 0.00102 0.00102 3.13220 D13 2.13614 -0.00002 -0.00000 -0.00485 -0.00484 2.13130 D14 -2.05558 0.00002 -0.00000 -0.00465 -0.00465 -2.06022 D15 -0.00728 -0.00000 -0.00000 -0.00619 -0.00619 -0.01346 D16 0.00001 -0.00004 -0.00000 0.00190 0.00190 0.00192 D17 -3.13701 0.00000 0.00000 0.00182 0.00182 -3.13518 D18 3.13876 -0.00003 -0.00000 0.00847 0.00847 -3.13596 D19 0.00173 0.00001 0.00000 0.00839 0.00839 0.01012 D20 -0.01106 0.00001 0.00000 -0.00526 -0.00525 -0.01631 D21 -3.11461 0.00000 -0.00000 -0.00631 -0.00631 -3.12091 D22 0.00692 0.00000 -0.00000 -0.00360 -0.00360 0.00332 D23 -3.13581 -0.00001 -0.00000 -0.00088 -0.00089 -3.13669 D24 0.00530 0.00004 -0.00000 -0.00001 -0.00001 0.00528 D25 -3.13887 -0.00002 -0.00000 0.00099 0.00099 -3.13788 D26 0.00301 0.00006 0.00000 -0.00177 -0.00177 0.00123 D27 3.13982 0.00002 -0.00000 -0.00169 -0.00169 3.13813 D28 -0.00532 -0.00006 -0.00000 0.00110 0.00111 -0.00421 D29 3.13890 -0.00000 -0.00000 0.00008 0.00008 3.13898 D30 -0.91462 -0.00001 -0.00000 -0.02130 -0.02130 -0.93593 D31 1.27164 0.00001 -0.00000 -0.02300 -0.02300 1.24864 D32 -2.97003 0.00001 -0.00000 -0.02093 -0.02093 -2.99095 D33 -2.98149 -0.00004 -0.00000 -0.01684 -0.01684 -2.99834 D34 -0.79523 -0.00002 -0.00000 -0.01854 -0.01854 -0.81377 D35 1.24629 -0.00002 -0.00000 -0.01647 -0.01647 1.22982 D36 1.17257 -0.00000 -0.00000 -0.01920 -0.01920 1.15337 D37 -2.92436 0.00002 -0.00000 -0.02089 -0.02089 -2.94525 D38 -0.88284 0.00001 -0.00000 -0.01882 -0.01882 -0.90166 D39 1.14533 0.00000 0.00000 -0.00365 -0.00365 1.14168 D40 -0.94080 -0.00002 0.00000 -0.00368 -0.00368 -0.94448 D41 -3.03609 -0.00001 0.00000 -0.00187 -0.00187 -3.03795 D42 -3.09020 0.00001 0.00000 -0.00722 -0.00722 -3.09742 D43 1.10686 -0.00001 -0.00000 -0.00725 -0.00725 1.09961 D44 -0.98843 0.00001 0.00000 -0.00543 -0.00543 -0.99386 D45 -0.97683 -0.00001 -0.00000 -0.00396 -0.00396 -0.98079 D46 -3.06296 -0.00003 -0.00000 -0.00399 -0.00399 -3.06695 D47 1.12493 -0.00002 -0.00000 -0.00217 -0.00217 1.12276 D48 -3.10078 -0.00001 -0.00000 -0.00183 -0.00183 -3.10261 D49 0.05147 -0.00001 -0.00000 -0.00207 -0.00207 0.04940 D50 1.12927 -0.00002 -0.00000 -0.00230 -0.00230 1.12697 D51 -2.00167 -0.00002 -0.00000 -0.00254 -0.00254 -2.00421 D52 -0.99251 0.00001 0.00000 -0.00407 -0.00407 -0.99658 D53 2.15974 0.00002 0.00000 -0.00431 -0.00431 2.15543 D54 1.13152 -0.00001 0.00000 -0.02682 -0.02682 1.10470 D55 -0.97765 -0.00001 0.00000 -0.02863 -0.02863 -1.00628 D56 -3.05998 -0.00001 0.00000 -0.02704 -0.02704 -3.08702 D57 -1.08764 -0.00000 0.00000 -0.02588 -0.02588 -1.11352 D58 3.08638 0.00000 0.00000 -0.02769 -0.02769 3.05869 D59 1.00405 -0.00001 0.00000 -0.02611 -0.02611 0.97794 D60 -3.11767 -0.00001 0.00000 -0.02723 -0.02723 3.13829 D61 1.05635 -0.00000 0.00000 -0.02904 -0.02904 1.02731 D62 -1.02598 -0.00001 0.00000 -0.02745 -0.02745 -1.05343 D63 1.92142 0.00000 -0.00000 0.01480 0.01480 1.93622 D64 -1.26069 0.00000 -0.00000 0.01592 0.01592 -1.24477 D65 -2.16098 0.00000 -0.00000 0.01479 0.01479 -2.14618 D66 0.94010 0.00000 -0.00000 0.01591 0.01591 0.95601 D67 -0.11465 -0.00001 -0.00000 0.01442 0.01442 -0.10023 D68 2.98642 -0.00000 -0.00000 0.01554 0.01554 3.00196 D69 0.00762 -0.00000 0.00000 0.00093 0.00093 0.00854 D70 -3.13461 -0.00000 0.00000 -0.00173 -0.00173 -3.13634 D71 3.13904 -0.00000 -0.00000 0.00116 0.00116 3.14019 D72 -0.00319 -0.00000 -0.00000 -0.00150 -0.00150 -0.00469 D73 3.13472 0.00000 -0.00000 0.00178 0.00178 3.13649 D74 0.00221 0.00000 -0.00000 0.00402 0.00402 0.00623 D75 0.00302 0.00000 0.00000 0.00155 0.00155 0.00458 D76 -3.12948 0.00000 -0.00000 0.00380 0.00380 -3.12568 D77 -3.14076 0.00000 -0.00000 -0.00114 -0.00114 3.14128 D78 0.00148 0.00000 0.00000 -0.00122 -0.00122 0.00026 D79 0.00145 0.00000 -0.00000 0.00144 0.00144 0.00289 D80 -3.13950 0.00000 0.00000 0.00137 0.00137 -3.13813 D81 -0.00120 -0.00000 -0.00000 -0.00159 -0.00159 -0.00279 D82 -3.14043 -0.00000 -0.00000 0.00019 0.00018 -3.14025 D83 3.13121 -0.00000 0.00000 -0.00384 -0.00384 3.12737 D84 -0.00803 -0.00000 0.00000 -0.00207 -0.00207 -0.01009 D85 0.00054 -0.00001 0.00000 0.01076 0.01076 0.01130 D86 3.13854 -0.00000 -0.00000 -0.00425 -0.00427 3.13427 D87 -3.13983 -0.00000 -0.00000 0.00782 0.00782 -3.13201 D88 -0.00183 0.00001 -0.00000 -0.00719 -0.00720 -0.00903 D89 -3.11184 -0.00000 0.00000 -0.10647 -0.10647 3.06487 D90 0.03033 -0.00001 0.00000 -0.10621 -0.10620 -0.07587 D91 0.02847 -0.00002 0.00000 -0.10340 -0.10340 -0.07493 D92 -3.11254 -0.00002 0.00000 -0.10313 -0.10314 3.06751 D93 -3.14152 0.00000 -0.00000 0.00101 0.00101 -3.14052 D94 0.00062 -0.00000 0.00000 -0.00142 -0.00142 -0.00079 D95 -0.00058 0.00000 -0.00000 0.00108 0.00108 0.00050 D96 3.14156 0.00000 -0.00000 -0.00134 -0.00134 3.14022 D97 3.14142 -0.00000 0.00000 -0.00094 -0.00094 3.14048 D98 -0.00073 -0.00000 0.00000 0.00151 0.00151 0.00077 D99 -0.00250 -0.00000 0.00000 -0.00269 -0.00270 -0.00520 D100 3.13853 0.00000 -0.00000 -0.00025 -0.00025 3.13828 D101 -3.14069 -0.00000 0.00000 -0.00502 -0.00502 3.13748 D102 0.00325 -0.00000 -0.00000 -0.01067 -0.01067 -0.00743 D103 0.00033 0.00000 -0.00000 -0.00528 -0.00528 -0.00495 D104 -3.13892 -0.00000 -0.00000 -0.01093 -0.01093 3.13333 D105 3.14097 0.00000 -0.00000 0.00390 0.00390 -3.13832 D106 -0.00060 0.00000 -0.00000 0.00476 0.00476 0.00415 D107 -0.00006 0.00000 0.00000 0.00416 0.00415 0.00410 D108 3.14156 0.00000 -0.00000 0.00501 0.00501 -3.13662 D109 -0.00031 -0.00000 0.00000 0.00255 0.00255 0.00224 D110 -3.14091 -0.00000 0.00000 -0.00021 -0.00020 -3.14112 D111 3.13899 0.00000 0.00000 0.00810 0.00809 -3.13611 D112 -0.00162 0.00000 0.00000 0.00535 0.00534 0.00372 D113 -0.00022 -0.00000 -0.00000 -0.00032 -0.00033 -0.00055 D114 -3.14114 -0.00000 -0.00000 -0.00123 -0.00123 3.14081 D115 3.14134 -0.00000 0.00000 -0.00119 -0.00119 3.14016 D116 0.00042 -0.00000 0.00000 -0.00210 -0.00210 -0.00167 D117 0.00001 0.00000 0.00000 0.00139 0.00139 0.00141 D118 3.14112 0.00000 0.00000 -0.00090 -0.00090 3.14021 D119 3.14062 0.00000 0.00000 0.00414 0.00414 -3.13842 D120 -0.00146 0.00000 -0.00000 0.00184 0.00184 0.00038 D121 0.00025 0.00000 -0.00000 -0.00250 -0.00250 -0.00225 D122 -3.14085 0.00000 -0.00000 -0.00020 -0.00020 -3.14105 D123 3.14117 0.00000 -0.00000 -0.00159 -0.00159 3.13958 D124 0.00007 0.00000 -0.00000 0.00071 0.00071 0.00078 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.402646 0.001800 NO RMS Displacement 0.063705 0.001200 NO Predicted change in Energy=-2.874325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761286 -1.771690 2.537658 2 9 0 -3.600996 -1.169861 1.732148 3 9 0 -7.051516 -1.154284 -1.446726 4 8 0 -0.902879 0.313467 -1.272503 5 7 0 -2.131424 2.066501 0.757158 6 7 0 1.555310 -1.020545 0.213358 7 7 0 -1.802162 2.807504 -0.337280 8 7 0 -3.442289 3.821825 0.829185 9 7 0 8.696004 0.921178 -1.647660 10 6 0 -1.586241 -0.205340 -0.142350 11 6 0 -0.893352 -1.565345 0.232980 12 6 0 -1.452426 0.804307 1.030978 13 6 0 -3.070600 -0.461173 -0.481438 14 6 0 -0.824326 -2.521597 -0.970461 15 6 0 0.482138 -1.395548 0.838983 16 6 0 -3.999629 -0.928889 0.449812 17 6 0 -3.558715 -0.241024 -1.773460 18 6 0 2.665641 -0.984908 1.036688 19 6 0 -5.332264 -1.169363 0.161727 20 6 0 -4.890097 -0.466668 -2.117075 21 6 0 -3.109837 2.691554 1.437491 22 6 0 2.418850 -1.352419 2.336352 23 6 0 -5.749903 -0.928230 -1.136878 24 6 0 3.965794 -0.571448 0.476867 25 6 0 -2.618854 3.846083 -0.249709 26 6 0 5.108113 -0.428867 1.284544 27 6 0 4.082534 -0.308356 -0.897683 28 6 0 6.323858 -0.044104 0.741989 29 6 0 5.294111 0.078466 -1.452139 30 6 0 6.426020 0.212374 -0.635231 31 6 0 7.676003 0.610692 -1.198661 32 1 0 -1.521194 -2.024936 0.997500 33 1 0 -0.394769 1.016295 1.189077 34 1 0 -1.872000 0.403595 1.950776 35 1 0 -0.208149 -2.102143 -1.764390 36 1 0 -1.822523 -2.718399 -1.365058 37 1 0 -0.388454 -3.472340 -0.656568 38 1 0 -1.055137 1.275198 -1.305263 39 1 0 -2.869229 0.107132 -2.530017 40 1 0 -6.012727 -1.529195 0.921760 41 1 0 -5.250685 -0.292134 -3.122424 42 1 0 -3.536102 2.300473 2.348188 43 1 0 3.100855 -1.416068 3.168300 44 1 0 -2.613916 4.636762 -0.984402 45 1 0 5.055783 -0.615267 2.349244 46 1 0 3.209551 -0.410246 -1.527621 47 1 0 7.194219 0.060823 1.376905 48 1 0 5.367926 0.276977 -2.513889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.476668 0.000000 3 F 8.791836 4.691649 0.000000 4 O 4.651306 4.302096 6.323795 0.000000 5 N 5.125394 3.685687 6.279957 2.949912 0.000000 6 N 2.568475 5.377408 8.766482 3.167027 4.839172 7 N 5.983774 4.830917 6.669509 2.811330 1.362091 8 N 7.202522 5.075180 6.554995 4.813966 2.191966 9 N 9.366331 12.923303 15.884970 9.625414 11.150252 10 C 3.891886 2.916039 5.698344 1.418940 2.503518 11 C 2.844635 3.120136 6.396355 2.407593 3.872711 12 C 3.715692 3.000889 6.428445 2.418461 1.459161 13 C 5.051311 2.384014 4.154501 2.434105 2.967374 14 C 3.922171 4.103801 6.393298 2.852190 5.073836 15 C 1.762074 4.185769 7.876459 3.049160 4.338570 16 C 5.266472 1.364317 3.600232 3.754954 3.543587 17 C 6.292144 3.626818 3.624977 2.758964 3.710237 18 C 2.549217 6.307822 10.030911 4.444376 5.692194 19 C 6.568044 2.337415 2.354395 4.886231 4.590286 20 C 7.436919 4.119803 2.365145 4.149678 4.721064 21 C 6.009701 3.903663 6.216592 4.227296 1.345673 22 C 1.721577 6.052845 10.199939 5.180047 5.906595 23 C 7.523910 3.592700 1.356946 5.005382 5.064502 24 C 3.994535 7.693513 11.199153 5.248556 6.649316 25 C 7.124193 5.481975 6.788594 4.058331 2.101970 26 C 4.718938 8.752029 12.483695 6.574311 7.675669 27 C 4.997360 8.166691 11.179629 5.038005 6.855051 28 C 6.095177 10.037454 13.598661 7.510776 8.714739 29 C 6.315699 9.530002 12.407022 6.204045 7.998240 30 C 6.789179 10.395004 13.570934 7.357247 8.866024 31 C 8.212742 11.786888 14.834975 8.584347 10.105951 32 H 2.765129 2.365679 6.108742 3.317131 4.143670 33 H 3.305752 3.918431 7.481387 2.609889 2.074960 34 H 3.465615 2.347976 6.387284 3.367024 2.063318 35 H 4.422287 4.960478 6.915997 2.561206 5.237823 36 H 4.775303 3.892765 5.458525 3.169625 5.243519 37 H 3.796998 4.618204 7.098882 3.869928 5.976231 38 H 5.229814 4.656777 6.471394 0.974260 2.457262 39 H 6.510910 4.509129 4.500690 2.343171 3.897307 40 H 6.968298 2.569493 2.613306 5.858391 5.293452 41 H 8.388648 5.201802 2.606579 4.763652 5.508548 42 H 5.923340 3.525186 6.220519 4.898108 2.135237 43 H 2.449032 6.858423 11.155161 6.224300 6.731912 44 H 8.053890 6.486204 7.310421 4.658490 3.141985 45 H 4.451463 8.696449 12.699867 7.034576 7.834703 46 H 4.937006 7.588588 10.288325 4.183411 6.315102 47 H 6.788820 10.870946 14.573618 8.523273 9.558999 48 H 7.136967 10.028147 12.547106 6.392602 8.375106 6 7 8 9 10 6 N 0.000000 7 N 5.121502 0.000000 8 N 6.985970 2.253775 0.000000 9 N 7.630412 10.746479 12.723468 0.000000 10 C 3.265031 3.026855 4.539477 10.452730 0.000000 11 C 2.508613 4.502548 5.989502 10.083419 1.571808 12 C 3.611795 2.450968 3.620177 10.496637 1.553703 13 C 4.711123 3.509126 4.494436 11.904786 1.543940 14 C 3.052417 5.454942 7.094466 10.146328 2.575136 15 C 1.297586 4.926181 6.528567 8.889218 2.580271 16 C 5.560724 4.405565 4.798315 13.000047 2.588169 17 C 5.541511 3.800212 4.826391 12.310348 2.559774 18 C 1.382743 6.019256 7.775252 6.870528 4.480665 19 C 6.889374 5.340982 5.378611 14.298130 3.880011 20 C 6.876116 4.839754 5.400720 13.664868 3.857888 21 C 6.086196 2.207548 1.325923 12.330055 3.634452 22 C 2.315803 6.501554 7.962242 7.774591 4.847732 23 C 7.429522 5.493608 5.635026 14.572763 4.341398 24 C 2.466082 6.734201 8.620015 5.395965 5.598442 25 C 6.428230 1.324123 1.357441 11.770104 4.182325 26 C 3.757650 7.801045 9.559555 4.826324 6.848384 27 C 2.851050 6.682237 8.755765 4.833045 5.719803 28 C 4.896115 8.679210 10.503838 3.502751 7.961012 29 C 4.237964 7.684247 9.774551 3.510166 7.009660 30 C 5.095489 8.632871 10.609249 2.584616 8.038267 31 C 6.489809 9.767476 11.749040 1.156894 9.357931 32 H 3.329949 5.021260 6.156585 10.957536 2.148119 33 H 2.983882 2.742070 4.157871 9.523564 2.164416 34 H 4.097957 3.319466 3.925311 11.175837 2.198554 35 H 2.862015 5.355572 7.230469 9.404150 2.850967 36 H 4.096810 5.620706 7.086104 11.133992 2.804694 37 H 3.247505 6.444917 8.046006 10.139656 3.517443 38 H 3.793557 1.960357 4.091414 9.763571 1.956127 39 H 5.326754 3.638508 5.040990 11.627374 2.728489 40 H 7.618119 6.174220 5.937098 15.131193 4.741170 41 H 7.614433 5.408983 5.984160 14.076831 4.724037 42 H 6.442758 3.236566 2.151901 12.941934 4.035324 43 H 3.358099 7.359838 8.701707 7.743506 5.864736 44 H 7.128969 2.103306 2.153932 11.923077 5.021068 45 H 4.120628 8.121834 9.706472 5.620241 7.105812 46 H 2.477900 6.073558 8.228726 5.646969 4.996057 47 H 5.858370 9.561253 11.295150 3.484762 8.914901 48 H 4.863896 7.908942 10.067868 3.498778 7.363237 11 12 13 14 15 11 C 0.000000 12 C 2.562151 0.000000 13 C 2.543618 2.550947 0.000000 14 C 1.538652 3.932163 3.087108 0.000000 15 C 1.512628 2.935773 3.903654 2.499784 0.000000 16 C 3.178215 3.135277 1.396094 3.825760 4.522771 17 C 3.589398 3.659787 1.398585 3.650027 4.948360 18 C 3.694495 4.489967 5.956800 4.309285 2.230560 19 C 4.457108 4.438931 2.455671 4.840650 5.858080 20 C 4.764853 4.831481 2.446612 4.697654 6.201775 21 C 4.948216 2.544399 3.691005 6.180513 5.474020 22 C 3.929401 4.619767 6.234446 4.777047 2.448433 23 C 5.086110 5.115623 2.797572 5.179558 6.554445 24 C 4.965744 5.617548 7.102207 5.370576 3.598072 25 C 5.700342 3.500445 4.337076 6.654860 6.186767 26 C 6.197980 6.680246 8.367262 6.682694 4.746856 27 C 5.255270 5.966032 7.166864 5.383401 4.142565 28 C 7.393334 7.827765 9.482961 7.756738 5.996791 29 C 6.620154 7.225543 8.438119 6.665404 5.529650 30 C 7.582037 8.074438 9.521717 7.755933 6.331544 31 C 8.956483 9.398776 10.823713 9.061948 7.741362 32 H 1.090826 2.830276 2.652031 2.145966 2.105849 33 H 2.797780 1.090217 3.483332 4.167110 2.590081 34 H 2.790216 1.087493 2.846073 4.264739 3.164643 35 H 2.178794 4.220161 3.540109 1.089008 2.784479 36 H 2.178672 4.276379 2.726453 1.091253 3.452418 37 H 2.163989 4.719064 4.036298 1.091983 2.703271 38 H 3.234354 2.416113 2.784916 3.818509 3.754182 39 H 3.786214 3.895391 2.135462 3.677507 4.983961 40 H 5.165629 5.123817 3.430123 5.611137 6.496767 41 H 5.645011 5.734083 3.428725 5.403157 7.055177 42 H 5.138364 2.883619 3.981227 6.451319 5.664320 43 H 4.959040 5.498234 7.233206 5.810214 3.504828 44 H 6.550457 4.483138 5.143002 7.378680 7.021327 45 H 6.385408 6.790420 8.606661 7.016425 4.879340 46 H 4.611701 5.454870 6.366898 4.586981 3.743049 47 H 8.328373 8.685442 10.444732 8.745061 6.889297 48 H 7.081175 7.704633 8.711167 6.968369 6.157111 16 17 18 19 20 16 C 0.000000 17 C 2.368649 0.000000 18 C 6.691292 6.869709 0.000000 19 C 1.384462 2.784283 8.047737 0.000000 20 C 2.755992 1.393401 8.203901 2.425331 0.000000 21 C 3.856792 4.371694 6.858073 4.633944 5.077267 22 C 6.703378 7.338735 1.372988 8.052469 8.604550 23 C 2.362424 2.383022 8.691892 1.385259 1.383146 24 C 7.973485 7.860749 1.474701 9.322590 9.228560 25 C 5.019584 4.462017 7.274557 5.717216 5.219715 26 C 9.159572 9.192419 2.517197 10.526658 10.561092 27 C 8.217187 7.691567 2.491405 9.513259 9.056495 28 C 10.365452 10.199583 3.788734 11.724678 11.580397 29 C 9.539695 8.864414 3.772780 10.820419 10.220440 30 C 10.543906 10.059625 4.285936 11.865984 11.432912 31 C 11.891516 11.281609 5.713707 13.199782 12.645595 32 H 2.764764 3.874538 4.314254 3.994342 4.845440 33 H 4.162364 4.513095 3.659801 5.496490 5.773890 34 H 2.924930 4.138898 4.832565 4.200991 5.139425 35 H 4.544726 3.832771 4.165685 5.553067 4.971901 36 H 3.351998 3.052628 5.377452 4.129027 3.878896 37 H 4.553439 4.662554 4.287416 5.514941 5.606420 38 H 4.075330 2.964125 4.943380 5.140209 4.289528 39 H 3.351197 1.081195 6.674483 3.865419 2.140952 40 H 2.153060 3.865976 8.696179 1.081739 3.409366 41 H 3.838159 2.164505 8.969190 3.400269 1.082225 42 H 3.774582 4.842282 7.139704 4.477339 5.424846 43 H 7.618687 8.375654 2.217900 8.956441 9.627662 44 H 5.912160 5.030711 7.972559 6.512611 5.701662 45 H 9.257791 9.557527 2.751766 10.630323 10.903698 46 H 7.493431 6.774843 2.683609 8.740295 8.121265 47 H 11.275694 11.208992 4.660184 12.645267 12.590348 48 H 9.898925 8.972261 4.636949 11.124067 10.292595 21 22 23 24 25 21 C 0.000000 22 C 6.908549 0.000000 23 C 5.167220 8.886607 0.000000 24 C 7.850766 2.541778 9.855264 0.000000 25 C 2.102533 7.687041 5.777941 7.962417 0.000000 26 C 8.791765 3.031730 11.135940 1.406259 8.962988 27 C 8.135275 3.783768 9.854861 1.404363 7.911248 28 C 9.846936 4.416195 12.251021 2.430812 9.802506 29 C 9.263073 4.966611 11.094281 2.430613 8.846230 30 C 10.068519 5.228413 12.239515 2.811379 9.755112 31 C 11.296620 6.632329 13.513958 4.239163 10.832929 32 H 4.996264 4.215299 4.862130 5.700064 6.101577 33 H 3.199968 3.852726 6.153756 4.694963 3.876127 34 H 2.651501 4.652273 5.132787 6.099422 4.153390 35 H 6.453787 4.927402 5.699375 4.978761 6.594478 36 H 6.227283 5.792717 4.322162 6.442569 6.706009 37 H 7.055821 4.618721 5.953850 5.353440 7.661562 38 H 3.708174 5.677527 5.188860 5.638780 3.188864 39 H 4.741124 7.333186 3.363197 7.497957 4.386598 40 H 5.148540 8.551245 2.160608 10.034245 6.464079 41 H 5.854780 9.473342 2.143882 9.898303 5.683648 42 H 1.078895 6.986073 5.241290 8.247922 3.159006 43 H 7.644668 1.077646 9.854363 2.950477 8.490470 44 H 3.145686 8.498613 6.389585 8.517825 1.079338 45 H 8.856846 2.738061 11.358427 2.166978 9.249771 46 H 7.638568 4.055020 8.982918 2.148456 7.329373 47 H 10.634754 5.071681 13.222996 3.410655 10.642860 48 H 9.660024 5.905660 11.267422 3.410341 9.036243 26 27 28 29 30 26 C 0.000000 27 C 2.414218 0.000000 28 C 1.385801 2.789603 0.000000 29 C 2.789519 1.387433 2.426850 0.000000 30 C 2.415286 2.414947 1.404619 1.402315 0.000000 31 C 3.720356 3.721325 2.454216 2.453758 1.427784 32 H 6.824775 6.159557 8.095297 7.541446 8.416031 33 H 5.690283 5.114246 6.816471 6.341837 7.106163 34 H 7.061079 6.639057 8.296607 7.939690 8.693741 35 H 6.352834 4.730625 7.292776 5.926839 7.116473 36 H 7.765053 6.395032 8.829214 7.646993 8.784107 37 H 6.575933 5.482578 7.665761 6.747792 7.746911 38 H 6.899028 5.391608 7.770545 6.462715 7.585924 39 H 8.858677 7.152913 9.759188 8.234243 9.486988 40 H 11.181029 10.330301 12.426952 11.664670 12.656212 41 H 11.258098 9.594723 12.205132 10.682692 11.949314 42 H 9.127053 8.682470 10.261371 9.866735 10.606829 43 H 2.924412 4.327001 4.261105 5.328457 5.308050 44 H 9.509913 8.324912 10.235953 9.139679 10.070629 45 H 1.082160 3.403520 2.125444 3.871509 3.386685 46 H 3.393104 1.081343 3.870930 2.142411 3.395539 47 H 2.144800 3.872032 1.082431 3.407964 2.159118 48 H 3.872184 2.146385 3.408466 1.082668 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.816216 0.000000 33 H 8.426337 3.248788 0.000000 34 H 10.056152 2.632406 1.771383 0.000000 35 H 8.356996 3.059099 4.299122 4.780124 0.000000 36 H 10.066406 2.480599 4.744473 4.554564 1.773538 37 H 9.055412 2.472655 4.853277 4.901228 1.771220 38 H 8.757040 4.051026 2.593231 3.468249 3.512067 39 H 10.640865 4.336622 4.558639 4.599986 3.542376 40 H 14.016298 4.519442 6.173527 4.684034 6.421588 41 H 13.100200 5.821124 6.624270 6.134893 5.526985 42 H 11.880522 4.959170 3.586171 2.554470 6.882703 43 H 6.641542 5.142609 4.696073 5.433491 5.979268 44 H 11.051587 7.035637 4.770367 5.204365 7.197842 45 H 4.577789 6.860832 5.806591 7.013632 6.844105 46 H 4.593443 5.600305 4.733560 6.211582 3.820897 47 H 2.677314 8.969547 7.651205 9.090828 8.327138 48 H 2.677389 8.067753 6.889644 8.506809 6.108566 36 37 38 39 40 36 H 0.000000 37 H 1.768315 0.000000 38 H 4.067096 4.837808 0.000000 39 H 3.230534 4.740958 2.480994 0.000000 40 H 4.919507 6.156247 6.115713 4.947111 0.000000 41 H 4.552735 6.311533 4.833345 2.486301 4.297261 42 H 6.474073 7.229220 4.533661 5.390023 4.778569 43 H 6.818141 5.570740 6.672926 8.392429 9.387071 44 H 7.407401 8.415325 3.719255 4.792876 7.294134 45 H 8.095078 6.843792 7.366996 9.334606 11.197539 46 H 5.538571 4.804248 4.591049 6.182560 9.607389 47 H 9.825684 8.609018 8.759030 10.795331 13.310099 48 H 7.873667 7.116384 6.611578 8.238922 12.024358 41 42 43 44 45 41 H 0.000000 42 H 6.291979 0.000000 43 H 10.515924 7.650781 0.000000 44 H 5.984789 4.173108 9.302703 0.000000 45 H 11.673340 9.073149 2.265806 9.875287 0.000000 46 H 8.610049 8.238552 4.803662 7.725293 4.298918 47 H 13.237983 11.004509 4.705946 11.077658 2.444473 48 H 10.651249 10.344856 6.347699 9.222627 4.954150 46 47 48 46 H 0.000000 47 H 4.953358 0.000000 48 H 2.470542 4.303528 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): 0.2686682 0.0616972 0.0588998 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 3073.6309268906 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.56D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.001621 -0.002991 -0.003882 Rot= 0.999996 -0.002810 -0.000075 0.000234 Ang= -0.32 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2441 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2510 994. Error on total polarization charges = 0.01975 SCF Done: E(RB3LYP) = -1795.82250840 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 -0.000373949 0.000886581 0.000347922 2 9 0.000236208 -0.000157166 0.000509418 3 9 0.000439925 0.000015923 0.000039747 4 8 -0.000535395 -0.000508889 -0.000098993 5 7 0.000201327 0.000103126 -0.000237425 6 7 -0.000298879 -0.000498854 0.000277736 7 7 -0.000330990 -0.000330135 0.000853833 8 7 -0.000389483 0.000710939 0.000667136 9 7 -0.000283330 0.000476061 -0.000227398 10 6 0.000867154 0.000427835 -0.000343299 11 6 0.000266209 0.000016209 0.000016296 12 6 0.000234745 -0.000242221 0.000335741 13 6 0.000143355 -0.000090053 0.000284449 14 6 -0.000163764 -0.000325204 0.000073137 15 6 -0.000003780 0.000127268 -0.000610574 16 6 0.000328272 0.000490901 -0.000465179 17 6 -0.000272429 -0.000087669 -0.000502929 18 6 0.000193966 0.001064752 0.000651106 19 6 -0.000508550 -0.000138214 -0.000417423 20 6 0.000328013 -0.000094499 -0.000111052 21 6 0.000187170 0.000228606 -0.001127248 22 6 0.000307629 -0.000896000 -0.000353571 23 6 -0.000616720 0.000001755 0.000511146 24 6 0.000223542 0.000125094 0.000132617 25 6 0.000180311 -0.000569607 -0.000084139 26 6 -0.000130399 -0.000184918 -0.000330089 27 6 0.000046048 0.000142278 -0.000231271 28 6 -0.000478575 -0.000054143 -0.000467468 29 6 -0.000278148 -0.000148834 0.000293427 30 6 -0.000238469 0.000438860 0.000040260 31 6 0.000880966 -0.000835517 0.000333922 32 1 -0.000030822 -0.000329385 0.000376549 33 1 0.000082042 -0.000020536 -0.000050637 34 1 -0.000239719 -0.000000385 0.000093350 35 1 0.000138489 0.000069216 0.000004904 36 1 -0.000058039 0.000015791 -0.000153536 37 1 -0.000066511 -0.000093619 -0.000227794 38 1 -0.000296987 0.000266372 -0.000494368 39 1 0.000174481 0.000203885 0.000159286 40 1 0.000074826 -0.000004613 0.000058805 41 1 0.000034682 0.000032266 -0.000012082 42 1 -0.000060625 -0.000026393 -0.000049789 43 1 0.000442811 -0.000176457 0.000101027 44 1 -0.000108150 0.000065898 0.000167185 45 1 -0.000364711 -0.000126331 0.000338860 46 1 -0.000014492 -0.000055499 -0.000085705 47 1 0.000127379 0.000060178 0.000132761 48 1 0.000003364 0.000025347 -0.000118648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127248 RMS 0.000352385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947574 RMS 0.000256128 Search for a local minimum. Step number 37 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 17 18 19 20 22 21 23 25 24 28 30 31 32 33 34 35 27 36 37 DE= 7.72D-05 DEPred=-2.87D-06 R=-2.69D+01 Trust test=-2.69D+01 RLast= 2.43D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 1 1 1 1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00007 0.00173 0.00230 0.00413 0.00503 Eigenvalues --- 0.00769 0.00878 0.01311 0.01475 0.01501 Eigenvalues --- 0.01639 0.01720 0.01773 0.01949 0.02046 Eigenvalues --- 0.02083 0.02112 0.02115 0.02149 0.02152 Eigenvalues --- 0.02164 0.02174 0.02184 0.02192 0.02228 Eigenvalues --- 0.02242 0.02278 0.02284 0.02289 0.02376 Eigenvalues --- 0.02449 0.02475 0.02794 0.02905 0.03778 Eigenvalues --- 0.04769 0.04841 0.05192 0.05464 0.05535 Eigenvalues --- 0.05620 0.05759 0.06050 0.06512 0.06633 Eigenvalues --- 0.07974 0.08115 0.09282 0.09498 0.12373 Eigenvalues --- 0.13010 0.13795 0.15113 0.15561 0.15981 Eigenvalues --- 0.15998 0.16001 0.16005 0.16010 0.16026 Eigenvalues --- 0.16038 0.16080 0.16266 0.16569 0.17420 Eigenvalues --- 0.18116 0.18707 0.19453 0.19851 0.21977 Eigenvalues --- 0.22284 0.22397 0.22593 0.23091 0.23658 Eigenvalues --- 0.24055 0.24303 0.24540 0.24888 0.24982 Eigenvalues --- 0.25141 0.25480 0.25726 0.25890 0.26537 Eigenvalues --- 0.27419 0.27562 0.28842 0.29825 0.30349 Eigenvalues --- 0.31183 0.31963 0.33844 0.34008 0.34558 Eigenvalues --- 0.34686 0.34895 0.34966 0.35096 0.35401 Eigenvalues --- 0.35531 0.35606 0.35643 0.35691 0.35752 Eigenvalues --- 0.35788 0.35909 0.36132 0.36180 0.36277 Eigenvalues --- 0.36670 0.37114 0.40741 0.41008 0.41382 Eigenvalues --- 0.42029 0.42811 0.43482 0.44428 0.45525 Eigenvalues --- 0.46308 0.46618 0.46861 0.47169 0.47757 Eigenvalues --- 0.47821 0.48154 0.49039 0.49523 0.50372 Eigenvalues --- 0.50948 0.51654 0.53598 0.54313 0.58372 Eigenvalues --- 0.63047 0.64362 1.30079 Eigenvalue 1 is 7.06D-05 Eigenvector: D92 D91 D90 D89 D13 1 -0.49120 -0.48500 -0.47250 -0.46630 0.08755 D15 D6 D14 D7 D5 1 0.08672 -0.08565 0.08453 -0.08274 -0.08032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 RFO step: Lambda=-1.54899718D-04. DidBck=T Rises=T En-DIIS coefs: 0.26528 0.73472 Iteration 1 RMS(Cart)= 0.04649317 RMS(Int)= 0.00088869 Iteration 2 RMS(Cart)= 0.00153271 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32984 0.00030 0.00124 0.00000 0.00124 3.33107 R2 3.25331 0.00017 0.00062 0.00000 0.00062 3.25393 R3 2.57819 0.00058 0.00126 0.00000 0.00126 2.57945 R4 2.56426 -0.00043 -0.00115 0.00000 -0.00115 2.56311 R5 2.68141 -0.00002 -0.00081 0.00000 -0.00081 2.68059 R6 1.84108 0.00033 0.00028 0.00000 0.00028 1.84137 R7 2.57398 -0.00095 -0.00141 0.00000 -0.00141 2.57257 R8 2.75741 0.00027 0.00036 0.00000 0.00036 2.75777 R9 2.54295 0.00004 0.00014 0.00000 0.00014 2.54309 R10 2.45208 -0.00040 -0.00084 0.00000 -0.00084 2.45124 R11 2.61301 0.00021 0.00035 0.00000 0.00035 2.61336 R12 2.50223 0.00007 -0.00014 0.00000 -0.00014 2.50209 R13 2.50563 -0.00013 -0.00028 0.00000 -0.00028 2.50535 R14 2.56519 0.00002 0.00063 0.00000 0.00063 2.56582 R15 2.18621 -0.00003 0.00003 0.00000 0.00003 2.18624 R16 2.97029 0.00025 0.00125 0.00000 0.00125 2.97153 R17 2.93607 0.00035 0.00017 0.00000 0.00017 2.93624 R18 2.91762 -0.00039 -0.00001 0.00000 -0.00001 2.91761 R19 2.90763 0.00044 0.00065 0.00000 0.00065 2.90829 R20 2.85845 -0.00008 -0.00047 0.00000 -0.00047 2.85798 R21 2.06136 0.00042 0.00063 0.00000 0.00063 2.06200 R22 2.06021 0.00007 0.00004 0.00000 0.00004 2.06025 R23 2.05506 0.00017 0.00020 0.00000 0.00020 2.05527 R24 2.63824 -0.00029 -0.00066 0.00000 -0.00066 2.63757 R25 2.64294 0.00014 0.00073 0.00000 0.00073 2.64367 R26 2.05793 0.00010 0.00014 0.00000 0.00014 2.05806 R27 2.06217 0.00011 0.00016 0.00000 0.00016 2.06233 R28 2.06355 -0.00001 -0.00006 0.00000 -0.00006 2.06349 R29 2.61625 0.00038 0.00069 0.00000 0.00069 2.61694 R30 2.63315 -0.00013 -0.00060 0.00000 -0.00060 2.63255 R31 2.04316 0.00007 0.00010 0.00000 0.00010 2.04326 R32 2.59457 -0.00022 -0.00022 0.00000 -0.00022 2.59435 R33 2.78678 -0.00042 -0.00060 0.00000 -0.00060 2.78618 R34 2.61776 -0.00023 -0.00051 0.00000 -0.00051 2.61725 R35 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61377 0.00040 0.00092 0.00000 0.00092 2.61468 R37 2.04511 0.00001 0.00005 0.00000 0.00005 2.04516 R38 2.03882 -0.00001 0.00003 0.00000 0.00003 2.03885 R39 2.03645 0.00037 0.00055 0.00000 0.00055 2.03701 R40 2.65744 -0.00072 -0.00093 0.00000 -0.00093 2.65651 R41 2.65386 0.00015 0.00038 0.00000 0.00038 2.65424 R42 2.03965 -0.00006 -0.00012 0.00000 -0.00012 2.03954 R43 2.61878 -0.00014 -0.00029 0.00000 -0.00029 2.61850 R44 2.04499 0.00037 0.00063 0.00000 0.00063 2.04562 R45 2.62187 -0.00010 -0.00027 0.00000 -0.00027 2.62160 R46 2.04344 0.00007 0.00011 0.00000 0.00011 2.04355 R47 2.65434 -0.00015 -0.00029 0.00000 -0.00029 2.65405 R48 2.04550 0.00019 0.00042 0.00000 0.00042 2.04592 R49 2.64999 0.00020 0.00042 0.00000 0.00042 2.65041 R50 2.04595 0.00012 0.00030 0.00000 0.00030 2.04625 R51 2.69812 0.00038 0.00058 0.00000 0.00058 2.69870 A1 1.55861 0.00012 -0.00004 0.00000 -0.00003 1.55858 A2 1.88856 0.00048 0.00056 0.00000 0.00056 1.88912 A3 2.10468 0.00023 0.00036 0.00000 0.00036 2.10504 A4 1.90635 -0.00034 -0.00062 0.00000 -0.00062 1.90573 A5 2.27215 0.00012 0.00026 0.00000 0.00027 2.27242 A6 1.96544 0.00010 0.00048 0.00000 0.00048 1.96592 A7 1.79719 0.00017 0.00031 0.00000 0.00031 1.79750 A8 1.80059 -0.00079 -0.00155 0.00000 -0.00155 1.79904 A9 1.86947 0.00028 0.00104 0.00000 0.00104 1.87051 A10 1.89907 0.00070 0.00216 0.00000 0.00216 1.90123 A11 1.92695 -0.00056 -0.00102 0.00000 -0.00102 1.92593 A12 1.92194 -0.00053 0.00016 0.00000 0.00016 1.92210 A13 1.91016 0.00010 -0.00168 0.00000 -0.00168 1.90848 A14 1.93514 0.00002 -0.00059 0.00000 -0.00059 1.93455 A15 1.95061 -0.00022 -0.00097 0.00000 -0.00097 1.94965 A16 1.98165 0.00004 0.00030 0.00000 0.00030 1.98195 A17 1.85270 0.00007 0.00049 0.00000 0.00049 1.85319 A18 1.92018 0.00031 0.00133 0.00000 0.00133 1.92151 A19 1.88825 0.00003 0.00042 0.00000 0.00042 1.88867 A20 1.86491 -0.00025 -0.00163 0.00000 -0.00163 1.86328 A21 1.96094 0.00071 -0.00007 0.00000 -0.00007 1.96087 A22 1.88646 -0.00016 0.00009 0.00000 0.00009 1.88655 A23 1.87331 -0.00032 -0.00082 0.00000 -0.00082 1.87249 A24 1.89592 -0.00013 -0.00013 0.00000 -0.00013 1.89579 A25 1.94556 -0.00026 -0.00030 0.00000 -0.00030 1.94526 A26 1.90000 0.00016 0.00129 0.00000 0.00129 1.90129 A27 2.15170 -0.00011 -0.00001 0.00000 -0.00001 2.15169 A28 2.10871 -0.00004 0.00008 0.00000 0.00008 2.10879 A29 2.02273 0.00016 -0.00006 0.00000 -0.00006 2.02266 A30 1.93501 -0.00022 -0.00137 0.00000 -0.00137 1.93364 A31 1.93250 0.00008 0.00008 0.00000 0.00008 1.93258 A32 1.91153 0.00038 0.00169 0.00000 0.00169 1.91323 A33 1.90013 0.00001 -0.00037 0.00000 -0.00037 1.89975 A34 1.89554 -0.00010 -0.00005 0.00000 -0.00005 1.89549 A35 1.88814 -0.00016 0.00004 0.00000 0.00004 1.88817 A36 1.97737 -0.00015 -0.00029 0.00000 -0.00028 1.97709 A37 2.10170 -0.00031 -0.00027 0.00000 -0.00027 2.10143 A38 2.20353 0.00046 0.00053 0.00000 0.00053 2.20406 A39 2.08483 -0.00006 0.00012 0.00000 0.00012 2.08496 A40 2.03325 0.00008 -0.00042 0.00000 -0.00042 2.03283 A41 2.16509 -0.00002 0.00030 0.00000 0.00030 2.16540 A42 2.13624 -0.00012 -0.00022 0.00000 -0.00022 2.13603 A43 2.06525 -0.00018 -0.00118 0.00000 -0.00118 2.06407 A44 2.08164 0.00030 0.00141 0.00000 0.00141 2.08305 A45 1.99588 0.00018 0.00007 0.00000 0.00007 1.99595 A46 2.08190 0.00021 0.00006 0.00000 0.00006 2.08196 A47 2.20541 -0.00039 -0.00013 0.00000 -0.00013 2.20527 A48 2.04321 -0.00005 -0.00010 0.00000 -0.00010 2.04311 A49 2.11423 -0.00007 -0.00063 0.00000 -0.00063 2.11360 A50 2.12575 0.00012 0.00073 0.00000 0.00073 2.12648 A51 2.06376 0.00004 0.00034 0.00000 0.00034 2.06411 A52 2.11920 -0.00006 -0.00009 0.00000 -0.00009 2.11911 A53 2.10021 0.00003 -0.00025 0.00000 -0.00025 2.09996 A54 1.92443 0.00068 0.00132 0.00000 0.00132 1.92575 A55 2.14796 -0.00033 -0.00055 0.00000 -0.00055 2.14741 A56 2.21079 -0.00035 -0.00077 0.00000 -0.00077 2.21002 A57 1.92724 -0.00022 -0.00010 0.00000 -0.00009 1.92714 A58 2.09981 0.00033 0.00130 0.00000 0.00130 2.10111 A59 2.25600 -0.00011 -0.00110 0.00000 -0.00109 2.25491 A60 2.06491 0.00006 0.00056 0.00000 0.00056 2.06547 A61 2.08295 -0.00005 -0.00029 0.00000 -0.00029 2.08266 A62 2.13532 -0.00000 -0.00026 0.00000 -0.00026 2.13506 A63 2.12535 -0.00093 -0.00217 0.00000 -0.00217 2.12317 A64 2.09136 0.00066 0.00143 0.00000 0.00143 2.09279 A65 2.06648 0.00027 0.00074 0.00000 0.00074 2.06722 A66 1.99620 0.00028 0.00055 0.00000 0.00055 1.99675 A67 2.12556 0.00006 0.00083 0.00000 0.00083 2.12639 A68 2.16142 -0.00033 -0.00138 0.00000 -0.00138 2.16004 A69 2.11288 -0.00005 -0.00030 0.00000 -0.00029 2.11258 A70 2.10404 -0.00034 -0.00139 0.00000 -0.00139 2.10266 A71 2.06626 0.00039 0.00168 0.00000 0.00169 2.06795 A72 2.11293 -0.00024 -0.00077 0.00000 -0.00077 2.11216 A73 2.07764 0.00016 0.00036 0.00000 0.00036 2.07801 A74 2.09261 0.00007 0.00041 0.00000 0.00041 2.09302 A75 2.09252 0.00015 0.00033 0.00000 0.00033 2.09285 A76 2.09749 -0.00010 -0.00022 0.00000 -0.00022 2.09727 A77 2.09317 -0.00005 -0.00011 0.00000 -0.00011 2.09306 A78 2.09288 0.00004 0.00035 0.00000 0.00035 2.09323 A79 2.09736 -0.00002 -0.00007 0.00000 -0.00007 2.09728 A80 2.09295 -0.00002 -0.00027 0.00000 -0.00027 2.09268 A81 2.08867 -0.00017 -0.00034 0.00000 -0.00034 2.08833 A82 2.09617 -0.00003 0.00031 0.00000 0.00031 2.09648 A83 2.09834 0.00020 0.00004 0.00000 0.00004 2.09838 A84 3.13252 0.00077 0.00626 0.00000 0.00626 3.13878 A85 3.15464 -0.00085 -0.00998 0.00000 -0.00998 3.14465 D1 0.01920 -0.00048 -0.00703 0.00000 -0.00703 0.01216 D2 3.12620 -0.00045 -0.00774 0.00000 -0.00774 3.11846 D3 -0.01641 0.00058 0.00811 0.00000 0.00811 -0.00830 D4 -3.14131 0.00026 -0.00178 0.00000 -0.00178 3.14010 D5 -2.74986 -0.00026 -0.01744 0.00000 -0.01744 -2.76730 D6 -0.67262 -0.00035 -0.01550 0.00000 -0.01550 -0.68811 D7 1.45484 -0.00023 -0.01547 0.00000 -0.01547 1.43937 D8 3.13408 0.00014 0.00510 0.00000 0.00510 3.13918 D9 -0.00422 0.00008 0.00082 0.00000 0.00082 -0.00340 D10 -1.00622 -0.00021 -0.00173 0.00000 -0.00173 -1.00796 D11 1.08544 -0.00004 -0.00188 0.00000 -0.00188 1.08356 D12 3.13220 -0.00011 -0.00075 0.00000 -0.00075 3.13146 D13 2.13130 -0.00015 0.00356 0.00000 0.00356 2.13486 D14 -2.06022 0.00002 0.00342 0.00000 0.00341 -2.05681 D15 -0.01346 -0.00005 0.00455 0.00000 0.00455 -0.00892 D16 0.00192 -0.00018 -0.00140 0.00000 -0.00140 0.00052 D17 -3.13518 -0.00002 -0.00134 0.00000 -0.00134 -3.13652 D18 -3.13596 -0.00024 -0.00622 0.00000 -0.00622 3.14100 D19 0.01012 -0.00009 -0.00616 0.00000 -0.00616 0.00396 D20 -0.01631 0.00024 0.00386 0.00000 0.00386 -0.01245 D21 -3.12091 0.00023 0.00463 0.00000 0.00463 -3.11628 D22 0.00332 0.00023 0.00264 0.00000 0.00264 0.00596 D23 -3.13669 -0.00007 0.00065 0.00000 0.00065 -3.13604 D24 0.00528 0.00005 0.00001 0.00000 0.00001 0.00529 D25 -3.13788 -0.00009 -0.00073 0.00000 -0.00073 -3.13860 D26 0.00123 0.00020 0.00130 0.00000 0.00130 0.00253 D27 3.13813 0.00003 0.00124 0.00000 0.00124 3.13937 D28 -0.00421 -0.00015 -0.00081 0.00000 -0.00081 -0.00503 D29 3.13898 -0.00001 -0.00006 0.00000 -0.00006 3.13892 D30 -0.93593 0.00038 0.01565 0.00000 0.01565 -0.92027 D31 1.24864 0.00065 0.01690 0.00000 0.01689 1.26554 D32 -2.99095 0.00041 0.01537 0.00000 0.01537 -2.97558 D33 -2.99834 -0.00034 0.01238 0.00000 0.01238 -2.98596 D34 -0.81377 -0.00006 0.01362 0.00000 0.01362 -0.80015 D35 1.22982 -0.00030 0.01210 0.00000 0.01210 1.24192 D36 1.15337 -0.00008 0.01411 0.00000 0.01411 1.16747 D37 -2.94525 0.00020 0.01535 0.00000 0.01535 -2.92990 D38 -0.90166 -0.00004 0.01383 0.00000 0.01383 -0.88783 D39 1.14168 -0.00015 0.00268 0.00000 0.00268 1.14437 D40 -0.94448 -0.00030 0.00270 0.00000 0.00270 -0.94177 D41 -3.03795 -0.00025 0.00137 0.00000 0.00137 -3.03658 D42 -3.09742 0.00030 0.00530 0.00000 0.00530 -3.09211 D43 1.09961 0.00014 0.00532 0.00000 0.00532 1.10493 D44 -0.99386 0.00020 0.00399 0.00000 0.00399 -0.98987 D45 -0.98079 0.00008 0.00291 0.00000 0.00291 -0.97788 D46 -3.06695 -0.00008 0.00293 0.00000 0.00293 -3.06402 D47 1.12276 -0.00003 0.00160 0.00000 0.00160 1.12436 D48 -3.10261 -0.00016 0.00135 0.00000 0.00135 -3.10126 D49 0.04940 -0.00017 0.00152 0.00000 0.00152 0.05092 D50 1.12697 -0.00023 0.00169 0.00000 0.00169 1.12866 D51 -2.00421 -0.00024 0.00187 0.00000 0.00187 -2.00234 D52 -0.99658 0.00036 0.00299 0.00000 0.00299 -0.99359 D53 2.15543 0.00035 0.00317 0.00000 0.00317 2.15859 D54 1.10470 0.00007 0.01970 0.00000 0.01970 1.12440 D55 -1.00628 0.00016 0.02103 0.00000 0.02103 -0.98524 D56 -3.08702 0.00006 0.01987 0.00000 0.01987 -3.06715 D57 -1.11352 -0.00005 0.01902 0.00000 0.01902 -1.09451 D58 3.05869 0.00003 0.02035 0.00000 0.02035 3.07903 D59 0.97794 -0.00006 0.01918 0.00000 0.01918 0.99712 D60 3.13829 0.00005 0.02000 0.00000 0.02000 -3.12489 D61 1.02731 0.00014 0.02133 0.00000 0.02133 1.04865 D62 -1.05343 0.00004 0.02017 0.00000 0.02017 -1.03326 D63 1.93622 -0.00013 -0.01088 0.00000 -0.01088 1.92535 D64 -1.24477 -0.00011 -0.01170 0.00000 -0.01170 -1.25647 D65 -2.14618 -0.00014 -0.01087 0.00000 -0.01087 -2.15705 D66 0.95601 -0.00012 -0.01169 0.00000 -0.01169 0.94432 D67 -0.10023 -0.00008 -0.01059 0.00000 -0.01059 -0.11082 D68 3.00196 -0.00006 -0.01142 0.00000 -0.01142 2.99055 D69 0.00854 -0.00005 -0.00068 0.00000 -0.00068 0.00786 D70 -3.13634 0.00003 0.00127 0.00000 0.00127 -3.13507 D71 3.14019 -0.00004 -0.00085 0.00000 -0.00085 3.13934 D72 -0.00469 0.00004 0.00110 0.00000 0.00110 -0.00359 D73 3.13649 -0.00003 -0.00130 0.00000 -0.00130 3.13519 D74 0.00623 -0.00009 -0.00296 0.00000 -0.00296 0.00328 D75 0.00458 -0.00004 -0.00114 0.00000 -0.00114 0.00344 D76 -3.12568 -0.00010 -0.00279 0.00000 -0.00279 -3.12847 D77 3.14128 0.00004 0.00084 0.00000 0.00084 -3.14107 D78 0.00026 0.00004 0.00089 0.00000 0.00089 0.00115 D79 0.00289 -0.00004 -0.00106 0.00000 -0.00106 0.00183 D80 -3.13813 -0.00004 -0.00100 0.00000 -0.00100 -3.13913 D81 -0.00279 0.00004 0.00117 0.00000 0.00117 -0.00162 D82 -3.14025 -0.00001 -0.00014 0.00000 -0.00014 -3.14038 D83 3.12737 0.00010 0.00282 0.00000 0.00282 3.13019 D84 -0.01009 0.00005 0.00152 0.00000 0.00152 -0.00858 D85 0.01130 -0.00059 -0.00790 0.00000 -0.00790 0.00340 D86 3.13427 -0.00023 0.00313 0.00000 0.00314 3.13741 D87 -3.13201 -0.00026 -0.00574 0.00000 -0.00574 -3.13775 D88 -0.00903 0.00010 0.00529 0.00000 0.00529 -0.00374 D89 3.06487 0.00022 0.07822 0.00000 0.07822 -3.14009 D90 -0.07587 0.00016 0.07803 0.00000 0.07803 0.00216 D91 -0.07493 -0.00012 0.07597 0.00000 0.07597 0.00104 D92 3.06751 -0.00018 0.07578 0.00000 0.07578 -3.13990 D93 -3.14052 -0.00003 -0.00074 0.00000 -0.00074 -3.14125 D94 -0.00079 0.00004 0.00104 0.00000 0.00104 0.00025 D95 0.00050 -0.00003 -0.00080 0.00000 -0.00080 -0.00030 D96 3.14022 0.00004 0.00098 0.00000 0.00098 3.14121 D97 3.14048 0.00003 0.00069 0.00000 0.00069 3.14117 D98 0.00077 -0.00004 -0.00111 0.00000 -0.00111 -0.00033 D99 -0.00520 0.00007 0.00198 0.00000 0.00198 -0.00322 D100 3.13828 0.00001 0.00018 0.00000 0.00018 3.13846 D101 3.13748 -0.00003 0.00369 0.00000 0.00368 3.14117 D102 -0.00743 -0.00005 0.00784 0.00000 0.00784 0.00042 D103 -0.00495 0.00003 0.00388 0.00000 0.00388 -0.00107 D104 3.13333 0.00001 0.00803 0.00000 0.00803 3.14136 D105 -3.13832 0.00005 -0.00287 0.00000 -0.00287 -3.14118 D106 0.00415 -0.00000 -0.00349 0.00000 -0.00349 0.00066 D107 0.00410 -0.00000 -0.00305 0.00000 -0.00305 0.00104 D108 -3.13662 -0.00005 -0.00368 0.00000 -0.00368 -3.14030 D109 0.00224 -0.00003 -0.00187 0.00000 -0.00187 0.00037 D110 -3.14112 -0.00003 0.00015 0.00000 0.00015 -3.14097 D111 -3.13611 -0.00001 -0.00595 0.00000 -0.00595 3.14113 D112 0.00372 -0.00000 -0.00392 0.00000 -0.00392 -0.00020 D113 -0.00055 -0.00001 0.00024 0.00000 0.00024 -0.00031 D114 3.14081 -0.00002 0.00091 0.00000 0.00091 -3.14147 D115 3.14016 0.00003 0.00087 0.00000 0.00087 3.14103 D116 -0.00167 0.00003 0.00154 0.00000 0.00154 -0.00013 D117 0.00141 0.00001 -0.00102 0.00000 -0.00102 0.00038 D118 3.14021 0.00006 0.00066 0.00000 0.00066 3.14088 D119 -3.13842 0.00001 -0.00304 0.00000 -0.00304 -3.14146 D120 0.00038 0.00005 -0.00135 0.00000 -0.00135 -0.00097 D121 -0.00225 0.00001 0.00183 0.00000 0.00183 -0.00041 D122 -3.14105 -0.00004 0.00014 0.00000 0.00014 -3.14090 D123 3.13958 0.00002 0.00117 0.00000 0.00117 3.14075 D124 0.00078 -0.00003 -0.00052 0.00000 -0.00052 0.00026 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.296338 0.001800 NO RMS Displacement 0.046791 0.001200 NO Predicted change in Energy=-7.230213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751439 -1.739213 2.541018 2 9 0 -3.582787 -1.151694 1.745822 3 9 0 -7.060619 -1.180399 -1.403365 4 8 0 -0.916757 0.306419 -1.298724 5 7 0 -2.134704 2.073235 0.730675 6 7 0 1.559202 -1.016430 0.212461 7 7 0 -1.820289 2.808297 -0.371181 8 7 0 -3.448210 3.827485 0.809253 9 7 0 8.707364 0.920451 -1.624844 10 6 0 -1.587181 -0.202854 -0.157084 11 6 0 -0.889594 -1.559554 0.224222 12 6 0 -1.446024 0.816618 1.006971 13 6 0 -3.073946 -0.465275 -0.480192 14 6 0 -0.813299 -2.517830 -0.977610 15 6 0 0.482282 -1.382858 0.835799 16 6 0 -3.993489 -0.924546 0.464061 17 6 0 -3.574116 -0.260322 -1.770520 18 6 0 2.666123 -0.976656 1.040495 19 6 0 -5.328209 -1.172317 0.190427 20 6 0 -4.907447 -0.493824 -2.099748 21 6 0 -3.106560 2.700585 1.418395 22 6 0 2.413344 -1.335272 2.341368 23 6 0 -5.757957 -0.946491 -1.106691 24 6 0 3.969471 -0.570941 0.483284 25 6 0 -2.637416 3.846104 -0.279701 26 6 0 5.126777 -0.514922 1.279325 27 6 0 4.074365 -0.227952 -0.874714 28 6 0 6.345522 -0.132328 0.742385 29 6 0 5.289243 0.156577 -1.423144 30 6 0 6.436129 0.207163 -0.617414 31 6 0 7.689785 0.602939 -1.175225 32 1 0 -1.517742 -2.020187 0.988343 33 1 0 -0.387802 1.035247 1.151844 34 1 0 -1.854833 0.421087 1.933957 35 1 0 -0.180080 -2.104955 -1.761615 36 1 0 -1.807489 -2.702525 -1.388096 37 1 0 -0.393514 -3.473908 -0.658150 38 1 0 -1.083308 1.265237 -1.347738 39 1 0 -2.891716 0.083476 -2.535522 40 1 0 -6.000221 -1.526000 0.960798 41 1 0 -5.277477 -0.331015 -3.103659 42 1 0 -3.522025 2.313212 2.335664 43 1 0 3.092250 -1.391382 3.176765 44 1 0 -2.642755 4.633259 -1.018074 45 1 0 5.083404 -0.772083 2.329935 46 1 0 3.190093 -0.266385 -1.496015 47 1 0 7.228032 -0.094693 1.368399 48 1 0 5.354341 0.418233 -2.471863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445563 0.000000 3 F 8.769190 4.691857 0.000000 4 O 4.659518 4.301519 6.322074 0.000000 5 N 5.112918 3.677993 6.277332 2.953557 0.000000 6 N 2.568478 5.367452 8.771494 3.188100 4.843503 7 N 5.981182 4.823860 6.666045 2.817109 1.361345 8 N 7.184998 5.068283 6.559274 4.821798 2.192912 9 N 9.366161 12.911351 15.908863 9.649202 11.154722 10 C 3.887068 2.916126 5.698012 1.418509 2.503693 11 C 2.844787 3.120080 6.393305 2.408725 3.873493 12 C 3.703298 2.997650 6.428178 2.420053 1.459351 13 C 5.038274 2.384371 4.154180 2.432894 2.965199 14 C 3.928791 4.117459 6.403046 2.844328 5.073680 15 C 1.762728 4.172093 7.870844 3.060580 4.336386 16 C 5.243260 1.364985 3.600004 3.753527 3.537351 17 C 6.283861 3.627572 3.624507 2.757779 3.711249 18 C 2.549329 6.291025 10.031125 4.467130 5.696119 19 C 6.542842 2.337986 2.354035 4.885197 4.585188 20 C 7.423658 4.120185 2.364843 4.148209 4.721143 21 C 5.988009 3.895389 6.217632 4.232022 1.345745 22 C 1.721905 6.028430 10.188376 5.199519 5.907369 23 C 7.503761 3.593091 1.356340 5.004386 5.061879 24 C 3.994354 7.679054 11.206863 5.274518 6.656863 25 C 7.115937 5.474893 6.789188 4.065520 2.101581 26 C 4.715330 8.745261 12.496892 6.621573 7.728433 27 C 4.999297 8.145703 11.188141 5.037522 6.813610 28 C 6.091873 10.030817 13.617169 7.556408 8.762356 29 C 6.316666 9.511405 12.422037 6.209055 7.964139 30 C 6.788208 10.383161 13.590631 7.385049 8.874612 31 C 8.211990 11.776337 14.859568 8.612533 10.115078 32 H 2.763862 2.364839 6.094997 3.317372 4.147667 33 H 3.305345 3.917071 7.480953 2.610798 2.075203 34 H 3.439197 2.344111 6.387698 3.367991 2.062961 35 H 4.417482 4.978879 6.951616 2.563530 5.243028 36 H 4.786860 3.921505 5.469230 3.139289 5.234897 37 H 3.815070 4.619872 7.089840 3.869753 5.977572 38 H 5.245517 4.653929 6.458519 0.974409 2.465380 39 H 6.508920 4.509227 4.500990 2.340905 3.898749 40 H 6.937397 2.569116 2.614029 5.857031 5.286745 41 H 8.378141 5.202207 2.606156 4.762352 5.509951 42 H 5.892946 3.515278 6.221519 4.901369 2.135003 43 H 2.450419 6.830898 11.140146 6.243770 6.731121 44 H 8.049602 6.479850 7.311948 4.666838 3.141649 45 H 4.443627 8.694145 12.711473 7.094523 7.921777 46 H 4.941042 7.560766 10.291798 4.151294 6.227795 47 H 6.784227 10.868924 14.595444 8.579745 9.631586 48 H 7.139346 10.006288 12.562983 6.380864 8.311503 6 7 8 9 10 6 N 0.000000 7 N 5.137134 0.000000 8 N 6.992414 2.254395 0.000000 9 N 7.630427 10.768803 12.733172 0.000000 10 C 3.270810 3.027739 4.543222 10.459148 0.000000 11 C 2.508332 4.505421 5.992409 10.083208 1.572468 12 C 3.608698 2.450747 3.621210 10.489448 1.553793 13 C 4.716949 3.507109 4.497836 11.917623 1.543935 14 C 3.049465 5.454303 7.099202 10.143161 2.575126 15 C 1.297142 4.931979 6.526649 8.888868 2.580872 16 C 5.559148 4.399380 4.795653 13.003046 2.587853 17 C 5.554716 3.801379 4.835416 12.338971 2.560154 18 C 1.382930 6.037102 7.779352 6.870200 4.485929 19 C 6.889211 5.335372 5.377301 14.306370 3.880196 20 C 6.887451 4.839679 5.409748 13.696306 3.857820 21 C 6.086035 2.206508 1.325776 12.328787 3.636015 22 C 2.315916 6.515424 7.959853 7.773919 4.850653 23 C 7.435447 5.490413 5.638849 14.594501 4.341673 24 C 2.466009 6.758009 8.629856 5.395932 5.605528 25 C 6.441900 1.324050 1.357775 11.792917 4.184745 26 C 3.757299 7.875893 9.623298 4.828572 6.872982 27 C 2.851261 6.649760 8.710422 4.831792 5.706901 28 C 4.896050 8.750301 10.564174 3.505769 7.983845 29 C 4.238438 7.660529 9.736645 3.508238 7.001236 30 C 5.096105 8.659963 10.622724 2.584996 8.046956 31 C 6.490922 9.795489 11.763961 1.156910 9.367390 32 H 3.328229 5.025346 6.160686 10.955770 2.149308 33 H 2.980377 2.741410 4.156929 9.510270 2.164416 34 H 4.084806 3.318678 3.925221 11.156811 2.198498 35 H 2.847273 5.363175 7.244576 9.389274 2.858748 36 H 4.091370 5.603877 7.082467 11.124035 2.795046 37 H 3.257339 6.448576 8.049520 10.152382 3.517912 38 H 3.824015 1.969223 4.100060 9.800660 1.956229 39 H 5.345267 3.641013 5.051218 11.664841 2.727776 40 H 7.613446 6.167020 5.932583 15.132209 4.740813 41 H 7.629327 5.410533 5.995850 14.118387 4.724089 42 H 6.435323 3.235432 2.151372 12.929941 4.035840 43 H 3.358262 7.372806 8.695936 7.741417 5.867216 44 H 7.147702 2.103665 2.153405 11.957355 5.024293 45 H 4.118665 8.232626 9.811062 5.624769 7.141848 46 H 2.478157 5.985219 8.132718 5.644950 4.961765 47 H 5.858449 9.660518 11.387637 3.489763 8.946887 48 H 4.864867 7.848605 9.993680 3.494629 7.343615 11 12 13 14 15 11 C 0.000000 12 C 2.562909 0.000000 13 C 2.542644 2.550497 0.000000 14 C 1.538998 3.931596 3.093693 0.000000 15 C 1.512379 2.930078 3.901352 2.501028 0.000000 16 C 3.177250 3.133046 1.395744 3.838044 4.514506 17 C 3.587987 3.661015 1.398971 3.653376 4.950489 18 C 3.694482 4.486280 5.960066 4.307475 2.230709 19 C 4.455603 4.437789 2.455879 4.853775 5.850012 20 C 4.762327 4.832227 2.446529 4.702961 6.201370 21 C 4.948714 2.544795 3.691662 6.183183 5.467514 22 C 3.929633 4.615840 6.231248 4.777582 2.449083 23 C 5.084106 5.115553 2.797853 5.189934 6.550134 24 C 4.965379 5.614905 7.109795 5.366515 3.597773 25 C 5.703504 3.500389 4.338057 6.656887 6.190226 26 C 6.196872 6.711847 8.387504 6.662575 4.745668 27 C 5.255636 5.925079 7.163122 5.398462 4.142791 28 C 7.392724 7.853578 9.504310 7.739362 5.995843 29 C 6.620948 7.190615 8.439123 6.677723 5.529879 30 C 7.582602 8.070836 9.534806 7.753034 6.331531 31 C 8.957710 9.395246 10.838914 9.059839 7.741815 32 H 1.091161 2.837773 2.645017 2.146825 2.104651 33 H 2.800941 1.090239 3.482883 4.164131 2.589240 34 H 2.788874 1.087599 2.846048 4.266058 3.149964 35 H 2.178170 4.219393 3.564415 1.089080 2.776095 36 H 2.179102 4.272163 2.726443 1.091341 3.454024 37 H 2.165508 4.721125 4.033393 1.091952 2.715030 38 H 3.238522 2.424351 2.776679 3.810708 3.772441 39 H 3.784736 3.895738 2.135115 3.676099 4.989969 40 H 5.163543 5.121592 3.429967 5.625416 6.485288 41 H 5.642483 5.735362 3.428725 5.406582 7.056948 42 H 5.136749 2.883574 3.981182 6.453987 5.651991 43 H 4.959927 5.493560 7.228623 5.812146 3.506014 44 H 6.554983 4.483271 5.144928 7.381505 7.028254 45 H 6.382072 6.848915 8.633267 6.982736 4.876045 46 H 4.612521 5.378793 6.348987 4.622218 3.743809 47 H 8.327714 8.729283 10.473079 8.719998 6.888265 48 H 7.082884 7.648919 8.705364 6.992357 6.158045 16 17 18 19 20 16 C 0.000000 17 C 2.368632 0.000000 18 C 6.684716 6.881535 0.000000 19 C 1.384827 2.784581 8.041781 0.000000 20 C 2.755714 1.393085 8.212991 2.425344 0.000000 21 C 3.852139 4.376615 6.854836 4.630659 5.081809 22 C 6.688834 7.342535 1.372871 8.036464 8.603810 23 C 2.362433 2.383413 8.693471 1.384989 1.383632 24 C 7.970831 7.879202 1.474383 9.321710 9.245414 25 C 5.015099 4.467962 7.288996 5.713662 5.224997 26 C 9.165789 9.223443 2.514966 10.532075 10.587929 27 C 8.207790 7.700829 2.492334 9.509719 9.068867 28 C 10.373052 10.233781 3.786784 11.732955 11.611964 29 C 9.534122 8.879956 3.772863 10.821270 10.239791 30 C 10.546434 10.087279 4.285211 11.872456 11.461475 31 C 11.896191 11.312606 5.713293 13.209266 12.678639 32 H 2.757648 3.864857 4.312355 3.984371 4.832824 33 H 4.161107 4.513458 3.658772 5.495933 5.773916 34 H 2.923213 4.140459 4.815704 4.200378 5.140651 35 H 4.570458 3.862930 4.150392 5.584221 5.005804 36 H 3.371986 3.038350 5.374931 4.150752 3.872279 37 H 4.551750 4.656257 4.299190 5.510774 5.597740 38 H 4.067790 2.951304 4.978753 5.130965 4.275962 39 H 3.350747 1.081247 6.693381 3.865787 2.141576 40 H 2.153014 3.866267 8.684103 1.081741 3.409763 41 H 3.837907 2.164185 8.982853 3.400201 1.082251 42 H 3.769383 4.846291 7.126982 4.473617 5.428787 43 H 7.601605 8.378267 2.217484 8.937021 9.625090 44 H 5.908502 5.037930 7.993312 6.509750 5.708400 45 H 9.267940 9.593137 2.747318 10.636700 10.932366 46 H 7.475221 6.769779 2.685686 8.730766 8.123200 47 H 11.288447 11.250185 4.657939 12.657334 12.627637 48 H 9.889623 8.981629 4.637768 11.123602 10.308958 21 22 23 24 25 21 C 0.000000 22 C 6.899954 0.000000 23 C 5.167894 8.877524 0.000000 24 C 7.851595 2.541301 9.863667 0.000000 25 C 2.101390 7.695898 5.778465 7.983946 0.000000 26 C 8.840060 3.027148 11.151536 1.405765 9.040564 27 C 8.087049 3.785278 9.861271 1.404564 7.874007 28 C 9.890613 4.412011 12.270947 2.430047 9.877538 29 C 9.221488 4.966686 11.106644 2.430133 8.817710 30 C 10.070977 5.226499 12.258305 2.810939 9.781879 31 C 11.299913 6.630529 13.536882 4.239030 10.861453 32 H 4.999498 4.213458 4.849888 5.697799 6.105324 33 H 3.199382 3.857558 6.153603 4.691764 3.874403 34 H 2.651177 4.633370 5.133243 6.083674 4.152524 35 H 6.462969 4.914543 5.734429 4.961003 6.606790 36 H 6.225559 5.796009 4.332325 6.435758 6.693419 37 H 7.056701 4.631341 5.946955 5.363369 7.665565 38 H 3.715544 5.709530 5.177082 5.679329 3.196378 39 H 4.746459 7.344424 3.364183 7.524450 4.394402 40 H 5.142635 8.528214 2.160794 10.026711 6.458080 41 H 5.861097 9.476581 2.144191 9.921178 5.691484 42 H 1.078912 6.967071 5.241647 8.238457 3.157914 43 H 7.632910 1.077937 9.842362 2.949150 8.497499 44 H 3.144316 8.513129 6.391083 8.547474 1.079276 45 H 8.942362 2.728834 11.374354 2.165969 9.367439 46 H 7.546160 4.058493 8.982300 2.148908 7.235458 47 H 10.706067 5.066254 13.247171 3.410053 10.750497 48 H 9.588018 5.906898 11.278712 3.410165 8.967946 26 27 28 29 30 26 C 0.000000 27 C 2.414499 0.000000 28 C 1.385649 2.789678 0.000000 29 C 2.789381 1.387288 2.426666 0.000000 30 C 2.415249 2.415255 1.404463 1.402536 0.000000 31 C 3.720677 3.721821 2.454565 2.454242 1.428091 32 H 6.819100 6.160742 8.090453 7.542455 8.414488 33 H 5.729735 5.060983 6.846060 6.295353 7.098030 34 H 7.074428 6.592819 8.304934 7.897969 8.677286 35 H 6.319672 4.733924 7.262558 5.928119 7.101359 36 H 7.744984 6.401818 8.810019 7.651098 8.775960 37 H 6.556143 5.526759 7.651290 6.786705 7.758605 38 H 6.973922 5.390265 7.842788 6.468711 7.628553 39 H 8.899852 7.168093 9.803969 8.256562 9.523819 40 H 11.177380 10.322369 12.426077 11.660457 12.655331 41 H 11.291274 9.614352 12.244412 10.710624 11.986643 42 H 9.160566 8.629552 10.290174 9.819275 10.598157 43 H 2.916806 4.328118 4.253845 5.327488 5.304024 44 H 9.599346 8.292866 10.324687 9.117092 10.108263 45 H 1.082494 3.403529 2.126626 3.871741 3.387573 46 H 3.393380 1.081401 3.871063 2.142577 3.396017 47 H 2.144715 3.872329 1.082652 3.408043 2.159093 48 H 3.872206 2.146342 3.408365 1.082827 2.157266 31 32 33 34 35 31 C 0.000000 32 H 9.815313 0.000000 33 H 8.417218 3.261775 0.000000 34 H 10.039911 2.639628 1.772307 0.000000 35 H 8.343340 3.059214 4.288620 4.779429 0.000000 36 H 10.058311 2.489377 4.736850 4.560179 1.773433 37 H 9.067952 2.467414 4.858867 4.901577 1.771220 38 H 8.799748 4.054629 2.604714 3.475250 3.513589 39 H 10.681218 4.327912 4.557644 4.600581 3.569473 40 H 14.018246 4.509722 6.172174 4.682140 6.451415 41 H 13.143097 5.808045 6.624568 6.136589 5.561601 42 H 11.872491 4.960925 3.585802 2.553632 6.890319 43 H 6.637353 5.141655 4.701021 5.413247 5.966987 44 H 11.091869 7.039865 4.768547 5.203624 7.212569 45 H 4.579306 6.850750 5.881194 7.051212 6.798647 46 H 4.594111 5.604603 4.637536 6.139104 3.848240 47 H 2.677672 8.963289 7.702246 9.115060 8.289649 48 H 2.677627 8.071211 6.817930 8.448873 6.123786 36 37 38 39 40 36 H 0.000000 37 H 1.768383 0.000000 38 H 4.033510 4.838475 0.000000 39 H 3.202177 4.735031 2.465304 0.000000 40 H 4.947779 6.152276 6.107076 4.947471 0.000000 41 H 4.539607 6.301697 4.818955 2.487255 4.297692 42 H 6.477935 7.227811 4.540159 5.394206 4.771925 43 H 6.823819 5.585162 6.705524 8.403171 9.359576 44 H 7.392450 8.421091 3.726141 4.802619 7.288689 45 H 8.064414 6.798907 7.463531 9.381215 11.193287 46 H 5.560778 4.881850 4.542005 6.179918 9.596063 47 H 9.799985 8.579858 8.849022 10.848118 13.311704 48 H 7.887046 7.174688 6.589719 8.253095 12.020370 41 42 43 44 45 41 H 0.000000 42 H 6.297601 0.000000 43 H 10.517625 7.627588 0.000000 44 H 5.994617 4.171725 9.315753 0.000000 45 H 11.707534 9.141799 2.250633 10.006019 0.000000 46 H 8.619074 8.147920 4.807293 7.632631 4.298633 47 H 13.283182 11.058813 4.696412 11.201841 2.445984 48 H 10.676896 10.270985 6.348131 9.156063 4.954546 46 47 48 46 H 0.000000 47 H 4.953716 0.000000 48 H 2.470820 4.303653 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): 0.2698577 0.0616370 0.0587697 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 3073.5513018020 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.29D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.001211 0.002208 0.002827 Rot= 0.999998 0.002059 0.000053 -0.000172 Ang= 0.24 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3549 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2414 906. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258110 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000084060 0.000258732 0.000084699 2 9 0.000080319 -0.000041212 0.000138345 3 9 0.000072438 0.000001446 -0.000003505 4 8 -0.000150661 -0.000155215 -0.000047207 5 7 0.000027853 0.000114593 -0.000019248 6 7 -0.000084120 -0.000133738 0.000105565 7 7 -0.000109323 -0.000054648 0.000282104 8 7 -0.000044724 0.000256524 0.000219885 9 7 -0.000139316 0.000102368 -0.000021232 10 6 0.000245555 0.000064394 -0.000105495 11 6 0.000084499 0.000045750 0.000004224 12 6 0.000076083 -0.000099764 0.000070981 13 6 0.000061948 -0.000029446 0.000124278 14 6 -0.000060840 -0.000068822 0.000056148 15 6 -0.000020048 0.000029633 -0.000194061 16 6 0.000132651 0.000136137 -0.000160378 17 6 -0.000058135 -0.000015835 -0.000123160 18 6 0.000102368 0.000318941 0.000177109 19 6 -0.000209220 -0.000033232 -0.000166697 20 6 0.000068939 -0.000027590 -0.000040532 21 6 0.000046169 -0.000021822 -0.000354049 22 6 0.000081580 -0.000282422 -0.000116406 23 6 -0.000100593 -0.000008416 0.000203074 24 6 0.000029291 0.000019972 0.000020055 25 6 0.000025942 -0.000200325 -0.000110371 26 6 -0.000034556 -0.000030349 -0.000115350 27 6 0.000017694 0.000020786 0.000001009 28 6 -0.000150502 0.000000521 -0.000160690 29 6 -0.000065222 -0.000034423 0.000068218 30 6 -0.000052605 0.000106101 0.000046136 31 6 0.000306123 -0.000186415 0.000027789 32 1 -0.000020864 -0.000106977 0.000113752 33 1 0.000023596 -0.000006855 0.000017679 34 1 -0.000079298 -0.000005129 0.000025702 35 1 0.000030247 0.000010548 -0.000002367 36 1 -0.000026451 -0.000002989 -0.000049281 37 1 -0.000001461 -0.000033143 -0.000075600 38 1 -0.000073675 0.000097990 -0.000140407 39 1 0.000031935 0.000051274 0.000028486 40 1 0.000033455 -0.000001482 0.000022102 41 1 0.000023543 0.000012854 -0.000000394 42 1 -0.000016129 -0.000021400 -0.000006328 43 1 0.000113373 -0.000038886 0.000036934 44 1 -0.000034128 0.000030073 0.000053626 45 1 -0.000127941 -0.000046888 0.000105722 46 1 -0.000008195 -0.000004763 -0.000037018 47 1 0.000033576 0.000010532 0.000039854 48 1 0.000002890 0.000003018 -0.000023701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354049 RMS 0.000106388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299059 RMS 0.000077101 Search for a local minimum. Step number 38 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 35 27 36 37 38 DE= -7.27D-05 DEPred=-7.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4090D-02 5.3628D-01 Trust test= 1.01D+00 RLast= 1.79D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 1 1 1 1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00011 0.00197 0.00234 0.00413 0.00523 Eigenvalues --- 0.00762 0.00887 0.01317 0.01476 0.01503 Eigenvalues --- 0.01635 0.01733 0.01779 0.01952 0.02047 Eigenvalues --- 0.02085 0.02114 0.02121 0.02148 0.02152 Eigenvalues --- 0.02163 0.02174 0.02184 0.02195 0.02228 Eigenvalues --- 0.02241 0.02278 0.02284 0.02288 0.02380 Eigenvalues --- 0.02450 0.02476 0.02831 0.02887 0.03795 Eigenvalues --- 0.04749 0.04833 0.05164 0.05469 0.05561 Eigenvalues --- 0.05620 0.05776 0.06204 0.06610 0.06737 Eigenvalues --- 0.07950 0.08216 0.09340 0.09481 0.12367 Eigenvalues --- 0.13178 0.14571 0.15243 0.15522 0.15980 Eigenvalues --- 0.15997 0.16002 0.16004 0.16011 0.16027 Eigenvalues --- 0.16034 0.16082 0.16313 0.16605 0.17677 Eigenvalues --- 0.18163 0.19069 0.19571 0.19957 0.21894 Eigenvalues --- 0.22287 0.22320 0.22641 0.23065 0.23935 Eigenvalues --- 0.23996 0.24317 0.24528 0.24887 0.24977 Eigenvalues --- 0.25098 0.25493 0.25747 0.25919 0.26721 Eigenvalues --- 0.27361 0.27538 0.28864 0.30262 0.30954 Eigenvalues --- 0.31302 0.31979 0.33600 0.33822 0.34552 Eigenvalues --- 0.34687 0.34888 0.34973 0.35084 0.35415 Eigenvalues --- 0.35499 0.35594 0.35640 0.35696 0.35734 Eigenvalues --- 0.35789 0.35901 0.36151 0.36195 0.36237 Eigenvalues --- 0.36612 0.37121 0.40718 0.41026 0.41278 Eigenvalues --- 0.42016 0.42775 0.43446 0.44430 0.45555 Eigenvalues --- 0.46310 0.46472 0.46866 0.47184 0.47609 Eigenvalues --- 0.47827 0.48000 0.48957 0.49608 0.50720 Eigenvalues --- 0.51055 0.51663 0.53787 0.54383 0.58580 Eigenvalues --- 0.62762 0.64471 1.30184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 RFO step: Lambda=-1.15481368D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31364 0.00000 0.68636 Iteration 1 RMS(Cart)= 0.01160826 RMS(Int)= 0.00005506 Iteration 2 RMS(Cart)= 0.00009283 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33107 0.00007 0.00031 0.00000 0.00031 3.33138 R2 3.25393 0.00002 0.00015 0.00000 0.00015 3.25408 R3 2.57945 0.00016 0.00031 0.00000 0.00031 2.57976 R4 2.56311 -0.00007 -0.00028 0.00000 -0.00028 2.56283 R5 2.68059 0.00002 -0.00020 0.00000 -0.00020 2.68039 R6 1.84137 0.00012 0.00007 0.00000 0.00007 1.84144 R7 2.57257 -0.00026 -0.00035 0.00000 -0.00035 2.57222 R8 2.75777 0.00013 0.00009 0.00000 0.00009 2.75786 R9 2.54309 -0.00005 0.00003 0.00000 0.00003 2.54312 R10 2.45124 -0.00011 -0.00021 0.00000 -0.00021 2.45104 R11 2.61336 0.00006 0.00009 0.00000 0.00009 2.61345 R12 2.50209 -0.00001 -0.00003 0.00000 -0.00003 2.50206 R13 2.50535 0.00000 -0.00007 0.00000 -0.00007 2.50528 R14 2.56582 0.00001 0.00016 0.00000 0.00016 2.56598 R15 2.18624 -0.00009 0.00001 0.00000 0.00001 2.18625 R16 2.97153 0.00003 0.00031 0.00000 0.00031 2.97184 R17 2.93624 0.00012 0.00004 0.00000 0.00004 2.93629 R18 2.91761 -0.00014 -0.00000 0.00000 -0.00000 2.91761 R19 2.90829 0.00011 0.00016 0.00000 0.00016 2.90845 R20 2.85798 -0.00004 -0.00012 0.00000 -0.00012 2.85787 R21 2.06200 0.00014 0.00016 0.00000 0.00016 2.06215 R22 2.06025 0.00002 0.00001 0.00000 0.00001 2.06026 R23 2.05527 0.00005 0.00005 0.00000 0.00005 2.05531 R24 2.63757 -0.00012 -0.00016 0.00000 -0.00016 2.63741 R25 2.64367 0.00004 0.00018 0.00000 0.00018 2.64385 R26 2.05806 0.00002 0.00003 0.00000 0.00003 2.05810 R27 2.06233 0.00004 0.00004 0.00000 0.00004 2.06238 R28 2.06349 0.00001 -0.00001 0.00000 -0.00001 2.06348 R29 2.61694 0.00014 0.00017 0.00000 0.00017 2.61711 R30 2.63255 -0.00003 -0.00015 0.00000 -0.00015 2.63240 R31 2.04326 0.00002 0.00002 0.00000 0.00002 2.04328 R32 2.59435 -0.00007 -0.00005 0.00000 -0.00005 2.59430 R33 2.78618 -0.00016 -0.00015 0.00000 -0.00015 2.78603 R34 2.61725 -0.00011 -0.00013 0.00000 -0.00013 2.61712 R35 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61468 0.00012 0.00023 0.00000 0.00023 2.61491 R37 2.04516 -0.00001 0.00001 0.00000 0.00001 2.04517 R38 2.03885 0.00001 0.00001 0.00000 0.00001 2.03886 R39 2.03701 0.00010 0.00014 0.00000 0.00014 2.03714 R40 2.65651 -0.00023 -0.00023 0.00000 -0.00023 2.65628 R41 2.65424 0.00000 0.00009 0.00000 0.00009 2.65434 R42 2.03954 -0.00001 -0.00003 0.00000 -0.00003 2.03951 R43 2.61850 -0.00004 -0.00007 0.00000 -0.00007 2.61843 R44 2.04562 0.00012 0.00016 0.00000 0.00016 2.04577 R45 2.62160 -0.00001 -0.00007 0.00000 -0.00007 2.62153 R46 2.04355 0.00003 0.00003 0.00000 0.00003 2.04358 R47 2.65405 -0.00006 -0.00007 0.00000 -0.00007 2.65398 R48 2.04592 0.00005 0.00010 0.00000 0.00010 2.04602 R49 2.65041 0.00005 0.00010 0.00000 0.00010 2.65051 R50 2.04625 0.00002 0.00007 0.00000 0.00007 2.04632 R51 2.69870 0.00012 0.00014 0.00000 0.00014 2.69885 A1 1.55858 0.00004 -0.00001 0.00000 -0.00001 1.55857 A2 1.88912 0.00015 0.00014 0.00000 0.00014 1.88926 A3 2.10504 0.00008 0.00009 0.00000 0.00009 2.10513 A4 1.90573 -0.00009 -0.00016 0.00000 -0.00016 1.90557 A5 2.27242 0.00001 0.00006 0.00000 0.00006 2.27248 A6 1.96592 0.00003 0.00012 0.00000 0.00012 1.96604 A7 1.79750 0.00007 0.00008 0.00000 0.00008 1.79757 A8 1.79904 -0.00021 -0.00038 0.00000 -0.00038 1.79865 A9 1.87051 0.00008 0.00026 0.00000 0.00026 1.87077 A10 1.90123 0.00021 0.00053 0.00000 0.00053 1.90176 A11 1.92593 -0.00015 -0.00025 0.00000 -0.00025 1.92568 A12 1.92210 -0.00016 0.00004 0.00000 0.00004 1.92214 A13 1.90848 0.00003 -0.00042 0.00000 -0.00042 1.90806 A14 1.93455 -0.00001 -0.00015 0.00000 -0.00015 1.93440 A15 1.94965 -0.00006 -0.00024 0.00000 -0.00024 1.94941 A16 1.98195 -0.00001 0.00007 0.00000 0.00007 1.98202 A17 1.85319 0.00003 0.00012 0.00000 0.00012 1.85331 A18 1.92151 0.00011 0.00033 0.00000 0.00033 1.92184 A19 1.88867 -0.00001 0.00010 0.00000 0.00010 1.88877 A20 1.86328 -0.00007 -0.00040 0.00000 -0.00040 1.86287 A21 1.96087 0.00025 -0.00002 0.00000 -0.00002 1.96086 A22 1.88655 -0.00006 0.00002 0.00000 0.00002 1.88657 A23 1.87249 -0.00010 -0.00020 0.00000 -0.00020 1.87229 A24 1.89579 -0.00003 -0.00003 0.00000 -0.00003 1.89576 A25 1.94526 -0.00010 -0.00007 0.00000 -0.00007 1.94519 A26 1.90129 0.00004 0.00032 0.00000 0.00032 1.90161 A27 2.15169 -0.00006 -0.00000 0.00000 -0.00000 2.15169 A28 2.10879 0.00003 0.00002 0.00000 0.00002 2.10880 A29 2.02266 0.00003 -0.00002 0.00000 -0.00002 2.02265 A30 1.93364 -0.00005 -0.00034 0.00000 -0.00034 1.93330 A31 1.93258 0.00002 0.00002 0.00000 0.00002 1.93260 A32 1.91323 0.00012 0.00042 0.00000 0.00042 1.91365 A33 1.89975 -0.00001 -0.00009 0.00000 -0.00009 1.89966 A34 1.89549 -0.00004 -0.00001 0.00000 -0.00001 1.89548 A35 1.88817 -0.00005 0.00001 0.00000 0.00001 1.88818 A36 1.97709 -0.00005 -0.00007 0.00000 -0.00007 1.97702 A37 2.10143 -0.00011 -0.00007 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2.09312 A75 2.09285 0.00005 0.00008 0.00000 0.00008 2.09293 A76 2.09727 -0.00003 -0.00005 0.00000 -0.00005 2.09722 A77 2.09306 -0.00001 -0.00003 0.00000 -0.00003 2.09303 A78 2.09323 0.00001 0.00009 0.00000 0.00009 2.09331 A79 2.09728 -0.00001 -0.00002 0.00000 -0.00002 2.09726 A80 2.09268 -0.00001 -0.00007 0.00000 -0.00007 2.09261 A81 2.08833 -0.00006 -0.00008 0.00000 -0.00008 2.08825 A82 2.09648 0.00001 0.00008 0.00000 0.00008 2.09655 A83 2.09838 0.00005 0.00001 0.00000 0.00001 2.09839 A84 3.13878 0.00020 0.00155 0.00000 0.00155 3.14033 A85 3.14465 -0.00021 -0.00247 0.00000 -0.00247 3.14218 D1 0.01216 -0.00014 -0.00174 0.00000 -0.00174 0.01042 D2 3.11846 -0.00012 -0.00192 0.00000 -0.00192 3.11654 D3 -0.00830 0.00016 0.00201 0.00000 0.00201 -0.00629 D4 3.14010 0.00007 -0.00044 0.00000 -0.00044 3.13966 D5 -2.76730 -0.00006 -0.00432 0.00000 -0.00432 -2.77162 D6 -0.68811 -0.00009 -0.00384 0.00000 -0.00384 -0.69195 D7 1.43937 -0.00006 -0.00383 0.00000 -0.00383 1.43553 D8 3.13918 0.00003 0.00126 0.00000 0.00126 3.14044 D9 -0.00340 0.00002 0.00020 0.00000 0.00020 -0.00320 D10 -1.00796 -0.00007 -0.00043 0.00000 -0.00043 -1.00838 D11 1.08356 0.00001 -0.00047 0.00000 -0.00047 1.08310 D12 3.13146 -0.00003 -0.00018 0.00000 -0.00018 3.13127 D13 2.13486 -0.00005 0.00088 0.00000 0.00088 2.13574 D14 -2.05681 0.00002 0.00085 0.00000 0.00085 -2.05596 D15 -0.00892 -0.00002 0.00113 0.00000 0.00113 -0.00779 D16 0.00052 -0.00007 -0.00035 0.00000 -0.00035 0.00017 D17 -3.13652 -0.00000 -0.00033 0.00000 -0.00033 -3.13686 D18 3.14100 -0.00009 -0.00154 0.00000 -0.00154 3.13946 D19 0.00396 -0.00002 -0.00153 0.00000 -0.00153 0.00243 D20 -0.01245 0.00007 0.00096 0.00000 0.00096 -0.01150 D21 -3.11628 0.00006 0.00115 0.00000 0.00115 -3.11513 D22 0.00596 0.00006 0.00065 0.00000 0.00065 0.00662 D23 -3.13604 -0.00002 0.00016 0.00000 0.00016 -3.13588 D24 0.00529 0.00004 0.00000 0.00000 0.00000 0.00529 D25 -3.13860 -0.00004 -0.00018 0.00000 -0.00018 -3.13878 D26 0.00253 0.00009 0.00032 0.00000 0.00032 0.00286 D27 3.13937 0.00002 0.00031 0.00000 0.00031 3.13968 D28 -0.00503 -0.00009 -0.00020 0.00000 -0.00020 -0.00523 D29 3.13892 -0.00000 -0.00002 0.00000 -0.00002 3.13890 D30 -0.92027 0.00009 0.00388 0.00000 0.00388 -0.91640 D31 1.26554 0.00019 0.00419 0.00000 0.00419 1.26972 D32 -2.97558 0.00011 0.00381 0.00000 0.00381 -2.97177 D33 -2.98596 -0.00012 0.00307 0.00000 0.00307 -2.98289 D34 -0.80015 -0.00003 0.00337 0.00000 0.00337 -0.79677 D35 1.24192 -0.00010 0.00300 0.00000 0.00300 1.24492 D36 1.16747 -0.00002 0.00350 0.00000 0.00350 1.17097 D37 -2.92990 0.00007 0.00380 0.00000 0.00380 -2.92609 D38 -0.88783 -0.00000 0.00343 0.00000 0.00343 -0.88440 D39 1.14437 -0.00004 0.00067 0.00000 0.00067 1.14503 D40 -0.94177 -0.00010 0.00067 0.00000 0.00067 -0.94110 D41 -3.03658 -0.00007 0.00034 0.00000 0.00034 -3.03624 D42 -3.09211 0.00009 0.00131 0.00000 0.00131 -3.09080 D43 1.10493 0.00003 0.00132 0.00000 0.00132 1.10625 D44 -0.98987 0.00006 0.00099 0.00000 0.00099 -0.98889 D45 -0.97788 0.00001 0.00072 0.00000 0.00072 -0.97716 D46 -3.06402 -0.00004 0.00073 0.00000 0.00073 -3.06329 D47 1.12436 -0.00002 0.00040 0.00000 0.00040 1.12475 D48 -3.10126 -0.00005 0.00033 0.00000 0.00033 -3.10093 D49 0.05092 -0.00005 0.00038 0.00000 0.00038 0.05130 D50 1.12866 -0.00008 0.00042 0.00000 0.00042 1.12908 D51 -2.00234 -0.00008 0.00046 0.00000 0.00046 -2.00188 D52 -0.99359 0.00011 0.00074 0.00000 0.00074 -0.99285 D53 2.15859 0.00011 0.00078 0.00000 0.00078 2.15938 D54 1.12440 0.00001 0.00488 0.00000 0.00488 1.12929 D55 -0.98524 0.00004 0.00521 0.00000 0.00521 -0.98003 D56 -3.06715 0.00001 0.00492 0.00000 0.00492 -3.06223 D57 -1.09451 -0.00002 0.00471 0.00000 0.00471 -1.08979 D58 3.07903 0.00001 0.00504 0.00000 0.00504 3.08407 D59 0.99712 -0.00002 0.00475 0.00000 0.00475 1.00188 D60 -3.12489 0.00001 0.00496 0.00000 0.00496 -3.11993 D61 1.04865 0.00004 0.00529 0.00000 0.00529 1.05393 D62 -1.03326 0.00001 0.00500 0.00000 0.00500 -1.02826 D63 1.92535 -0.00004 -0.00270 0.00000 -0.00270 1.92265 D64 -1.25647 -0.00003 -0.00290 0.00000 -0.00290 -1.25937 D65 -2.15705 -0.00004 -0.00269 0.00000 -0.00269 -2.15975 D66 0.94432 -0.00003 -0.00290 0.00000 -0.00290 0.94142 D67 -0.11082 -0.00003 -0.00263 0.00000 -0.00263 -0.11345 D68 2.99055 -0.00002 -0.00283 0.00000 -0.00283 2.98772 D69 0.00786 -0.00002 -0.00017 0.00000 -0.00017 0.00769 D70 -3.13507 0.00001 0.00031 0.00000 0.00031 -3.13476 D71 3.13934 -0.00001 -0.00021 0.00000 -0.00021 3.13913 D72 -0.00359 0.00001 0.00027 0.00000 0.00027 -0.00332 D73 3.13519 -0.00001 -0.00032 0.00000 -0.00032 3.13486 D74 0.00328 -0.00002 -0.00073 0.00000 -0.00073 0.00254 D75 0.00344 -0.00001 -0.00028 0.00000 -0.00028 0.00315 D76 -3.12847 -0.00002 -0.00069 0.00000 -0.00069 -3.12917 D77 -3.14107 0.00001 0.00021 0.00000 0.00021 -3.14086 D78 0.00115 0.00001 0.00022 0.00000 0.00022 0.00138 D79 0.00183 -0.00001 -0.00026 0.00000 -0.00026 0.00157 D80 -3.13913 -0.00001 -0.00025 0.00000 -0.00025 -3.13938 D81 -0.00162 0.00001 0.00029 0.00000 0.00029 -0.00133 D82 -3.14038 -0.00000 -0.00003 0.00000 -0.00003 -3.14042 D83 3.13019 0.00003 0.00070 0.00000 0.00070 3.13089 D84 -0.00858 0.00001 0.00038 0.00000 0.00038 -0.00820 D85 0.00340 -0.00017 -0.00196 0.00000 -0.00196 0.00144 D86 3.13741 -0.00006 0.00078 0.00000 0.00078 3.13818 D87 -3.13775 -0.00007 -0.00142 0.00000 -0.00142 -3.13918 D88 -0.00374 0.00004 0.00131 0.00000 0.00131 -0.00243 D89 -3.14009 0.00006 0.01939 0.00000 0.01939 -3.12070 D90 0.00216 0.00004 0.01934 0.00000 0.01934 0.02150 D91 0.00104 -0.00004 0.01883 0.00000 0.01883 0.01987 D92 -3.13990 -0.00006 0.01878 0.00000 0.01878 -3.12112 D93 -3.14125 -0.00001 -0.00018 0.00000 -0.00018 -3.14144 D94 0.00025 0.00001 0.00026 0.00000 0.00026 0.00051 D95 -0.00030 -0.00001 -0.00020 0.00000 -0.00020 -0.00049 D96 3.14121 0.00001 0.00024 0.00000 0.00024 3.14145 D97 3.14117 0.00001 0.00017 0.00000 0.00017 3.14134 D98 -0.00033 -0.00001 -0.00027 0.00000 -0.00027 -0.00061 D99 -0.00322 0.00002 0.00049 0.00000 0.00049 -0.00273 D100 3.13846 0.00000 0.00005 0.00000 0.00005 3.13851 D101 3.14117 -0.00001 0.00091 0.00000 0.00091 -3.14111 D102 0.00042 -0.00001 0.00194 0.00000 0.00194 0.00236 D103 -0.00107 0.00001 0.00096 0.00000 0.00096 -0.00011 D104 3.14136 0.00000 0.00199 0.00000 0.00199 -3.13983 D105 -3.14118 0.00001 -0.00071 0.00000 -0.00071 3.14129 D106 0.00066 0.00000 -0.00087 0.00000 -0.00087 -0.00021 D107 0.00104 -0.00000 -0.00076 0.00000 -0.00076 0.00029 D108 -3.14030 -0.00001 -0.00091 0.00000 -0.00091 -3.14121 D109 0.00037 -0.00001 -0.00046 0.00000 -0.00046 -0.00009 D110 -3.14097 -0.00001 0.00004 0.00000 0.00004 -3.14093 D111 3.14113 -0.00000 -0.00147 0.00000 -0.00147 3.13966 D112 -0.00020 -0.00000 -0.00097 0.00000 -0.00097 -0.00118 D113 -0.00031 -0.00001 0.00006 0.00000 0.00006 -0.00025 D114 -3.14147 -0.00001 0.00022 0.00000 0.00022 -3.14125 D115 3.14103 0.00001 0.00022 0.00000 0.00022 3.14124 D116 -0.00013 0.00000 0.00038 0.00000 0.00038 0.00025 D117 0.00038 0.00000 -0.00025 0.00000 -0.00025 0.00013 D118 3.14088 0.00002 0.00016 0.00000 0.00016 3.14104 D119 -3.14146 0.00000 -0.00075 0.00000 -0.00075 3.14097 D120 -0.00097 0.00001 -0.00034 0.00000 -0.00034 -0.00131 D121 -0.00041 0.00000 0.00045 0.00000 0.00045 0.00004 D122 -3.14090 -0.00001 0.00004 0.00000 0.00004 -3.14087 D123 3.14075 0.00001 0.00029 0.00000 0.00029 3.14104 D124 0.00026 -0.00000 -0.00013 0.00000 -0.00013 0.00013 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.073066 0.001800 NO RMS Displacement 0.011616 0.001200 NO Predicted change in Energy=-4.618799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749025 -1.731133 2.541733 2 9 0 -3.578221 -1.147151 1.749183 3 9 0 -7.062827 -1.186836 -1.392465 4 8 0 -0.920258 0.304631 -1.305223 5 7 0 -2.135543 2.074877 0.724096 6 7 0 1.560152 -1.015379 0.212175 7 7 0 -1.824838 2.808443 -0.379580 8 7 0 -3.449679 3.828874 0.804312 9 7 0 8.710369 0.920252 -1.618777 10 6 0 -1.587438 -0.202251 -0.160755 11 6 0 -0.888667 -1.558118 0.222021 12 6 0 -1.444457 0.819654 1.000971 13 6 0 -3.074780 -0.466291 -0.479859 14 6 0 -0.810587 -2.516894 -0.979407 15 6 0 0.482317 -1.379695 0.834941 16 6 0 -3.991936 -0.923444 0.467609 17 6 0 -3.577956 -0.265119 -1.769716 18 6 0 2.666232 -0.974569 1.041359 19 6 0 -5.327154 -1.173011 0.197602 20 6 0 -4.911752 -0.500556 -2.095334 21 6 0 -3.105744 2.702817 1.413647 22 6 0 2.411984 -1.330986 2.342520 23 6 0 -5.759921 -0.950991 -1.099098 24 6 0 3.970361 -0.570760 0.484798 25 6 0 -2.642058 3.846067 -0.287124 26 6 0 5.130873 -0.536146 1.277165 27 6 0 4.072827 -0.208047 -0.868302 28 6 0 6.350410 -0.154141 0.741704 29 6 0 5.288569 0.175855 -1.415165 30 6 0 6.438693 0.205825 -0.612933 31 6 0 7.693304 0.600918 -1.169274 32 1 0 -1.516867 -2.019015 0.986059 33 1 0 -0.386119 1.039914 1.142531 34 1 0 -1.850569 0.425426 1.929727 35 1 0 -0.173202 -2.105660 -1.760920 36 1 0 -1.803727 -2.698609 -1.393805 37 1 0 -0.394786 -3.474260 -0.658624 38 1 0 -1.090381 1.262647 -1.358228 39 1 0 -2.897340 0.077585 -2.536813 40 1 0 -5.997041 -1.525149 0.970527 41 1 0 -5.284136 -0.340662 -3.098850 42 1 0 -3.518505 2.316382 2.332536 43 1 0 3.090131 -1.385221 3.178750 44 1 0 -2.649961 4.632335 -1.026396 45 1 0 5.089241 -0.810748 2.323508 46 1 0 3.186115 -0.230780 -1.486917 47 1 0 7.235538 -0.133154 1.364891 48 1 0 5.351912 0.453091 -2.460022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437818 0.000000 3 F 8.763515 4.691908 0.000000 4 O 4.661535 4.301376 6.321648 0.000000 5 N 5.109819 3.676084 6.276681 2.954459 0.000000 6 N 2.568476 5.364945 8.772687 3.193330 4.844575 7 N 5.980518 4.822106 6.665187 2.818538 1.361160 8 N 7.180629 5.066570 6.560335 4.823733 2.193147 9 N 9.366039 12.908399 15.914922 9.655376 11.155986 10 C 3.885869 2.916148 5.697929 1.418402 2.503736 11 C 2.844825 3.120066 6.392547 2.409005 3.873684 12 C 3.700247 2.996847 6.428111 2.420447 1.459399 13 C 5.035010 2.384460 4.154100 2.432594 2.964660 14 C 3.930425 4.120825 6.405480 2.842391 5.073637 15 C 1.762890 4.168679 7.869417 3.063409 4.335844 16 C 5.237467 1.365150 3.599947 3.753174 3.535805 17 C 6.281764 3.627758 3.624390 2.757486 3.711501 18 C 2.549352 6.286811 10.031109 4.472775 5.697089 19 C 6.536543 2.338127 2.353946 4.884940 4.583924 20 C 7.420317 4.120280 2.364768 4.147846 4.721163 21 C 5.982619 3.893337 6.217890 4.233190 1.345763 22 C 1.721986 6.022325 10.185427 5.204336 5.907555 23 C 7.498709 3.593188 1.356189 5.004139 5.061228 24 C 3.994303 7.675414 11.208697 5.280969 6.658732 25 C 7.113862 5.473132 6.789336 4.067296 2.101484 26 C 4.714628 8.743251 12.499465 6.632633 7.741068 27 C 4.999579 8.140742 11.190869 5.038317 6.803773 28 C 6.091184 10.028898 13.621162 7.567231 8.773837 29 C 6.316733 9.507019 12.426360 6.211136 7.956140 30 C 6.787934 10.380207 13.595522 7.392103 8.876853 31 C 8.211763 11.773717 14.865708 8.619728 10.117492 32 H 2.763559 2.364674 6.091598 3.317416 4.148655 33 H 3.305301 3.916732 7.480844 2.611024 2.075264 34 H 3.432665 2.343156 6.387799 3.368230 2.062873 35 H 4.416287 4.983344 6.960383 2.564225 5.244328 36 H 4.789677 3.928641 5.472074 3.131742 5.232760 37 H 3.819566 4.620306 7.087566 3.869654 5.977882 38 H 5.249364 4.653222 6.455327 0.974446 2.467419 39 H 6.508384 4.509250 4.501064 2.340345 3.899107 40 H 6.929684 2.569023 2.614208 5.856694 5.285082 41 H 8.375477 5.202307 2.606051 4.762030 5.510298 42 H 5.885402 3.512824 6.221766 4.902175 2.134945 43 H 2.450760 6.824021 11.136333 6.248587 6.730919 44 H 8.048501 6.478268 7.312327 4.668901 3.141566 45 H 4.442095 8.692981 12.713089 7.108153 7.942446 46 H 4.941709 7.554358 10.293870 4.145115 6.206825 47 H 6.783314 10.867992 14.599880 8.592914 9.648999 48 H 7.139676 10.001273 12.568007 6.379320 8.296432 6 7 8 9 10 6 N 0.000000 7 N 5.141007 0.000000 8 N 6.993985 2.254548 0.000000 9 N 7.630508 10.774575 12.735707 0.000000 10 C 3.272243 3.027957 4.544147 10.460911 0.000000 11 C 2.508262 4.506129 5.993123 10.083271 1.572632 12 C 3.607939 2.450692 3.621463 10.487788 1.553815 13 C 4.718369 3.506608 4.498676 11.920964 1.543934 14 C 3.048741 5.454147 7.100369 10.142553 2.575123 15 C 1.297032 4.933409 6.526157 8.888832 2.581021 16 C 5.558722 4.397844 4.794991 13.003876 2.587774 17 C 5.557962 3.801669 4.837650 12.346288 2.560248 18 C 1.382977 6.041520 7.780336 6.870099 4.487233 19 C 6.889125 5.333979 5.376975 14.308495 3.880241 20 C 6.890224 4.839662 5.411984 13.704305 3.857803 21 C 6.085976 2.206250 1.325740 12.328571 3.636402 22 C 2.315944 6.518847 7.959230 7.773648 4.851371 23 C 7.436871 5.489620 5.639796 14.600031 4.341741 24 C 2.465992 6.763911 8.632257 5.395908 5.607287 25 C 6.445272 1.324032 1.357858 11.798784 4.185341 26 C 3.756849 7.893859 9.638614 4.829117 6.878575 27 C 2.851798 6.642328 8.699567 4.831466 5.704319 28 C 4.895784 8.767489 10.578756 3.506508 7.989128 29 C 4.238911 7.655294 9.727673 3.507748 6.999713 30 C 5.096303 8.666835 10.626146 2.585080 8.049209 31 C 6.491253 9.802643 11.767788 1.156914 9.369864 32 H 3.327796 5.026347 6.161704 10.955401 2.149603 33 H 2.979557 2.741246 4.156692 9.507116 2.164415 34 H 4.081534 3.318483 3.925197 11.152136 2.198484 35 H 2.843648 5.365111 7.248062 9.385850 2.860691 36 H 4.090002 5.599707 7.081589 11.121734 2.792667 37 H 3.259781 6.449440 8.050361 10.155662 3.518001 38 H 3.831565 1.971463 4.102242 9.810190 1.956255 39 H 5.349835 3.641635 5.053748 11.674407 2.727600 40 H 7.612236 6.165232 5.931462 15.132495 4.740724 41 H 7.632982 5.410919 5.998744 14.128931 4.724102 42 H 6.433453 3.235151 2.151241 12.927004 4.035968 43 H 3.358301 7.376005 8.694473 7.740707 5.867824 44 H 7.152327 2.103754 2.153274 11.966101 5.025088 45 H 4.117531 8.258917 9.836016 5.625881 7.149816 46 H 2.479166 5.964288 8.109518 5.644435 4.954425 47 H 5.858078 9.684348 11.409899 3.490998 8.954176 48 H 4.865644 7.834646 9.975961 3.493589 7.339665 11 12 13 14 15 11 C 0.000000 12 C 2.563096 0.000000 13 C 2.542402 2.550385 0.000000 14 C 1.539084 3.931443 3.095333 0.000000 15 C 1.512317 2.928679 3.900762 2.501337 0.000000 16 C 3.177011 3.132494 1.395658 3.841083 4.512432 17 C 3.587637 3.661319 1.399067 3.654232 4.950994 18 C 3.694476 4.485380 5.960845 4.307034 2.230744 19 C 4.455229 4.437505 2.455931 4.857031 5.847980 20 C 4.761699 4.832411 2.446508 4.704303 6.201240 21 C 4.948834 2.544893 3.691825 6.183837 5.465893 22 C 3.929683 4.614883 6.230417 4.777714 2.449241 23 C 5.083608 5.115535 2.797923 5.192522 6.549033 24 C 4.965288 5.614262 7.111644 5.365520 3.597697 25 C 5.704281 3.500373 4.338298 6.657388 6.191069 26 C 6.196178 6.719334 8.391946 6.657059 4.745125 27 C 5.256227 5.915300 7.162811 5.402856 4.143134 28 C 7.392257 7.859736 9.509146 7.734643 5.995431 29 C 6.621578 7.182328 8.439950 6.681354 5.530170 30 C 7.582800 8.070039 9.538114 7.752391 6.331558 31 C 8.958090 9.394492 10.842779 9.059413 7.741966 32 H 1.091245 2.839632 2.643286 2.147038 2.104353 33 H 2.801724 1.090244 3.482771 4.163373 2.589073 34 H 2.788541 1.087626 2.846042 4.266365 3.146327 35 H 2.178015 4.219193 3.570406 1.089098 2.774027 36 H 2.179208 4.271089 2.726557 1.091362 3.454394 37 H 2.165885 4.721627 4.032642 1.091944 2.717950 38 H 3.239535 2.426403 2.774635 3.808768 3.776948 39 H 3.784369 3.895824 2.135029 3.675781 4.991439 40 H 5.163025 5.121040 3.429928 5.628953 6.482409 41 H 5.641855 5.735678 3.428725 5.407464 7.057357 42 H 5.136348 2.883563 3.981171 6.454638 5.648925 43 H 4.960139 5.492421 7.227446 5.812621 3.506304 44 H 6.556097 4.483301 5.145402 7.382207 7.029953 45 H 6.380454 6.862691 8.638793 6.973389 4.874759 46 H 4.613691 5.360522 6.345742 4.632225 3.744536 47 H 8.327027 8.739713 10.479348 8.713098 6.887721 48 H 7.084007 7.635671 8.704910 6.999245 6.158640 16 17 18 19 20 16 C 0.000000 17 C 2.368628 0.000000 18 C 6.683039 6.884428 0.000000 19 C 1.384917 2.784655 8.040244 0.000000 20 C 2.755645 1.393007 8.215192 2.425348 0.000000 21 C 3.850986 4.377834 6.854011 4.629846 5.082933 22 C 6.685176 7.343429 1.372842 8.032427 8.603562 23 C 2.362435 2.383510 8.693801 1.384922 1.383752 24 C 7.970123 7.883739 1.474305 9.321425 9.249537 25 C 5.013984 4.469434 7.292554 5.712779 5.226305 26 C 9.166844 9.230420 2.514413 10.532872 10.593835 27 C 8.205904 7.703914 2.492564 9.509309 9.072697 28 C 10.374540 10.241679 3.786299 11.734549 11.619168 29 C 9.533157 8.884562 3.772882 10.821924 10.245327 30 C 10.547078 10.094216 4.285029 11.874061 11.468613 31 C 11.897391 11.320418 5.713187 13.211643 12.686933 32 H 2.755909 3.862452 4.311872 3.981919 4.829694 33 H 4.160794 4.513548 3.658582 5.495794 5.773921 34 H 2.922789 4.140845 4.811515 4.200227 5.140953 35 H 4.576757 3.870403 4.146628 5.591857 5.014185 36 H 3.377030 3.034975 5.374278 4.156268 3.870840 37 H 4.551324 4.654641 4.302120 5.509730 5.595537 38 H 4.065920 2.948122 4.987514 5.128673 4.272597 39 H 3.350635 1.081260 6.698035 3.865878 2.141730 40 H 2.153003 3.866339 8.681040 1.081741 3.409861 41 H 3.837844 2.164106 8.986186 3.400184 1.082257 42 H 3.768098 4.847283 7.123796 4.472697 5.429761 43 H 7.597315 8.378862 2.217378 8.932131 9.624382 44 H 5.907591 5.039718 7.998431 6.509038 5.710070 45 H 9.269565 9.600651 2.746218 10.637293 10.938109 46 H 7.471571 6.770067 2.686202 8.729327 8.125170 47 H 11.290963 11.259433 4.657382 12.659585 12.635853 48 H 9.888043 8.985260 4.637970 11.124281 10.314322 21 22 23 24 25 21 C 0.000000 22 C 6.897804 0.000000 23 C 5.168061 8.875199 0.000000 24 C 7.851772 2.541184 9.865682 0.000000 25 C 2.101106 7.698068 5.778593 7.989262 0.000000 26 C 8.851631 3.026402 11.154735 1.405643 9.059208 27 C 8.075414 3.785337 9.863476 1.404614 7.865322 28 C 9.901139 4.411210 12.275326 2.429857 9.895687 29 C 9.211526 4.966439 11.110302 2.430014 8.811231 30 C 10.071657 5.225981 12.262983 2.810829 9.788644 31 C 11.300836 6.630030 13.542622 4.238996 10.868712 32 H 5.000306 4.212985 4.846861 5.697225 6.106246 33 H 3.199236 3.858824 6.153564 4.691034 3.873973 34 H 2.651096 4.628687 5.133355 6.079755 4.152308 35 H 6.465224 4.911367 5.743056 4.956640 6.609870 36 H 6.225145 5.796787 4.335031 6.434048 6.690316 37 H 7.056903 4.634485 5.945214 5.365840 7.666514 38 H 3.717401 5.717432 5.174162 5.689396 3.198286 39 H 4.747779 7.347168 3.364426 7.530989 4.396332 40 H 5.141172 8.522427 2.160840 10.024764 6.456591 41 H 5.862660 9.477316 2.144267 9.926792 5.693425 42 H 1.078916 6.962334 5.241735 8.236069 3.157643 43 H 7.629975 1.078010 9.839307 2.948818 8.499215 44 H 3.143976 8.516694 6.391453 8.554798 1.079260 45 H 8.962743 2.727400 11.377091 2.165719 9.395441 46 H 7.523746 4.058857 8.983355 2.149020 7.213029 47 H 10.723209 5.065297 13.252247 3.409904 10.776375 48 H 9.570712 5.906820 11.282571 3.410121 8.951946 26 27 28 29 30 26 C 0.000000 27 C 2.414569 0.000000 28 C 1.385611 2.789697 0.000000 29 C 2.789347 1.387252 2.426620 0.000000 30 C 2.415240 2.415331 1.404425 1.402590 0.000000 31 C 3.720757 3.721943 2.454651 2.454361 1.428168 32 H 6.817337 6.161407 8.088974 7.543030 8.414132 33 H 5.739277 5.048075 6.853266 6.284147 7.096155 34 H 7.077499 6.581555 8.306825 7.887831 8.673246 35 H 6.310827 4.735659 7.254589 5.929233 7.097746 36 H 7.739444 6.404134 8.804809 7.652690 8.773995 37 H 6.550779 5.538202 7.647338 6.796780 7.761543 38 H 6.991778 5.390889 7.860176 6.471118 7.639325 39 H 8.909281 7.172777 9.814440 8.262981 9.533062 40 H 11.175984 10.320770 12.425440 11.659758 12.655082 41 H 11.298679 9.620067 12.253461 10.718381 11.995964 42 H 9.168559 8.616637 10.297073 9.807736 10.596039 43 H 2.915747 4.327824 4.252549 5.326739 5.302938 44 H 9.620861 8.285540 10.346168 9.112169 10.117736 45 H 1.082576 3.403527 2.126919 3.871794 3.387790 46 H 3.393447 1.081415 3.871096 2.142619 3.396136 47 H 2.144694 3.872402 1.082707 3.408062 2.159087 48 H 3.872211 2.146331 3.408339 1.082866 2.157307 31 32 33 34 35 31 C 0.000000 32 H 9.815129 0.000000 33 H 8.415120 3.264983 0.000000 34 H 10.035941 2.641431 1.772536 0.000000 35 H 8.340115 3.059221 4.286023 4.779208 0.000000 36 H 10.056385 2.491564 4.734887 4.561540 1.773407 37 H 9.071110 2.466128 4.860247 4.901675 1.771220 38 H 8.810602 4.055475 2.607564 3.476992 3.514095 39 H 10.691388 4.325744 4.557398 4.600728 3.576240 40 H 14.018718 4.507339 6.171837 4.681671 6.458707 41 H 13.153851 5.804797 6.624641 6.137007 5.570182 42 H 11.870558 4.961373 3.585711 2.553425 6.892161 43 H 6.636209 5.141402 4.702317 5.408236 5.963951 44 H 11.102066 7.040904 4.768093 5.203438 7.216262 45 H 4.579680 6.847579 5.899087 7.060039 6.786210 46 H 4.594276 5.606374 4.614056 6.121458 3.856846 47 H 2.677761 8.961282 7.714609 9.120767 8.279547 48 H 2.677685 8.072603 6.800571 8.434832 6.128853 36 37 38 39 40 36 H 0.000000 37 H 1.768400 0.000000 38 H 4.025130 4.838552 0.000000 39 H 3.195263 4.733494 2.461409 0.000000 40 H 4.954892 6.151295 6.104934 4.947559 0.000000 41 H 4.536556 6.299197 4.815387 2.487492 4.297799 42 H 6.478905 7.227461 4.541793 5.395240 4.770280 43 H 6.825181 5.588754 6.713572 8.405788 9.352675 44 H 7.388764 8.422467 3.727895 4.805029 7.287335 45 H 8.055770 6.786896 7.486111 9.391343 11.191362 46 H 5.567528 4.901947 4.531589 6.181083 9.593997 47 H 9.792868 8.572015 8.870432 10.860152 13.311436 48 H 7.891337 7.189831 6.585778 8.258151 12.020019 41 42 43 44 45 41 H 0.000000 42 H 6.298991 0.000000 43 H 10.517971 7.621812 0.000000 44 H 5.997053 4.171382 9.318953 0.000000 45 H 11.714517 9.158183 2.248978 10.037143 0.000000 46 H 8.622967 8.125773 4.807328 7.610634 4.298556 47 H 13.293242 11.071856 4.694907 11.231706 2.446358 48 H 10.684740 10.253037 6.347504 9.140642 4.954639 46 47 48 46 H 0.000000 47 H 4.953803 0.000000 48 H 2.470889 4.303683 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): 0.2701544 0.0616225 0.0587367 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 3073.5277334175 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.22D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000284 0.000549 0.000716 Rot= 1.000000 0.000509 0.000014 -0.000042 Ang= 0.06 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2729 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3057 1687. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258553 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000014194 0.000099478 0.000022102 2 9 0.000041380 -0.000014124 0.000046936 3 9 -0.000018873 -0.000002530 -0.000013196 4 8 -0.000055829 -0.000068752 -0.000035634 5 7 -0.000014717 0.000118042 0.000034830 6 7 -0.000025955 -0.000037470 0.000049498 7 7 -0.000056235 0.000014200 0.000139613 8 7 0.000038371 0.000143414 0.000109083 9 7 -0.000106620 0.000005171 0.000022172 10 6 0.000091828 -0.000024724 -0.000044442 11 6 0.000039309 0.000051879 0.000000090 12 6 0.000035006 -0.000065800 0.000006247 13 6 0.000042280 -0.000015068 0.000084539 14 6 -0.000035564 -0.000006176 0.000051678 15 6 -0.000028552 0.000007568 -0.000086491 16 6 0.000084493 0.000049958 -0.000083067 17 6 -0.000003877 0.000003379 -0.000030566 18 6 0.000068019 0.000135191 0.000067370 19 6 -0.000134048 -0.000006595 -0.000105163 20 6 0.000004877 -0.000011172 -0.000022590 21 6 0.000013423 -0.000083656 -0.000161964 22 6 0.000025218 -0.000122592 -0.000056967 23 6 0.000026523 -0.000011499 0.000125259 24 6 -0.000007868 -0.000002210 -0.000002405 25 6 -0.000011334 -0.000108984 -0.000116876 26 6 -0.000017717 -0.000004625 -0.000055312 27 6 0.000005518 -0.000017563 0.000062245 28 6 -0.000059189 0.000010185 -0.000095434 29 6 -0.000018266 -0.000004983 0.000010106 30 6 -0.000013758 0.000020853 0.000047721 31 6 0.000174803 -0.000015559 -0.000033405 32 1 -0.000018354 -0.000052846 0.000047893 33 1 0.000010069 -0.000003231 0.000034209 34 1 -0.000041519 -0.000004683 0.000007906 35 1 0.000002862 -0.000002159 -0.000005406 36 1 -0.000018609 -0.000008101 -0.000023415 37 1 0.000014083 -0.000018413 -0.000038252 38 1 -0.000016410 0.000056689 -0.000053288 39 1 -0.000003983 0.000012853 -0.000003428 40 1 0.000023042 -0.000000898 0.000013089 41 1 0.000020732 0.000007905 0.000002740 42 1 -0.000004875 -0.000019206 0.000004517 43 1 0.000043016 -0.000010160 0.000022114 44 1 -0.000016165 0.000021089 0.000025254 45 1 -0.000068813 -0.000019995 0.000046556 46 1 -0.000006475 0.000006302 -0.000029681 47 1 0.000010145 0.000001877 0.000015227 48 1 0.000002797 -0.000002258 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174803 RMS 0.000053500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134006 RMS 0.000036027 Search for a local minimum. Step number 39 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 27 36 37 38 39 DE= -4.42D-06 DEPred=-4.62D-06 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 1.4142D-01 1.3290D-01 Trust test= 9.57D-01 RLast= 4.43D-02 DXMaxT set to 1.33D-01 ITU= 1 1 -1 0 -1 0 1 1 1 1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00001 0.00190 0.00252 0.00413 0.00547 Eigenvalues --- 0.00756 0.00886 0.01294 0.01466 0.01493 Eigenvalues --- 0.01576 0.01739 0.01791 0.01963 0.02047 Eigenvalues --- 0.02084 0.02115 0.02122 0.02150 0.02153 Eigenvalues --- 0.02164 0.02175 0.02186 0.02195 0.02228 Eigenvalues --- 0.02236 0.02273 0.02282 0.02284 0.02375 Eigenvalues --- 0.02441 0.02476 0.02858 0.02933 0.03797 Eigenvalues --- 0.04755 0.04852 0.05168 0.05451 0.05575 Eigenvalues --- 0.05613 0.05811 0.06165 0.06563 0.06772 Eigenvalues --- 0.07765 0.08213 0.09263 0.09449 0.12388 Eigenvalues --- 0.13462 0.14543 0.15326 0.15471 0.15977 Eigenvalues --- 0.15996 0.16002 0.16005 0.16008 0.16015 Eigenvalues --- 0.16037 0.16076 0.16346 0.16605 0.17669 Eigenvalues --- 0.18153 0.19037 0.19672 0.19983 0.21684 Eigenvalues --- 0.22161 0.22439 0.22570 0.23006 0.23902 Eigenvalues --- 0.24003 0.24349 0.24541 0.24877 0.24953 Eigenvalues --- 0.25097 0.25558 0.25650 0.25911 0.26732 Eigenvalues --- 0.27262 0.27614 0.28826 0.30481 0.30680 Eigenvalues --- 0.31199 0.31929 0.33276 0.33551 0.34548 Eigenvalues --- 0.34677 0.34855 0.34942 0.35077 0.35417 Eigenvalues --- 0.35489 0.35589 0.35639 0.35695 0.35746 Eigenvalues --- 0.35789 0.35878 0.36099 0.36164 0.36237 Eigenvalues --- 0.36571 0.36919 0.40693 0.40995 0.41306 Eigenvalues --- 0.42005 0.42794 0.43685 0.44469 0.45617 Eigenvalues --- 0.46326 0.46479 0.46865 0.47145 0.47591 Eigenvalues --- 0.47916 0.48001 0.48963 0.49609 0.50762 Eigenvalues --- 0.51167 0.51650 0.53821 0.54425 0.58636 Eigenvalues --- 0.62710 0.64321 1.31073 Eigenvalue 1 is 1.48D-05 Eigenvector: D92 D91 D90 D89 D15 1 0.49956 0.49512 0.47085 0.46641 -0.08174 D6 D13 D5 D14 D7 1 0.08096 -0.07978 0.07878 -0.07757 0.07751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 RFO step: Lambda=-5.95751965D-06. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: -1.20673 2.80696 -0.60023 0.00000 Iteration 1 RMS(Cart)= 0.00345923 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33138 0.00002 0.00007 0.00018 0.00025 3.33162 R2 3.25408 -0.00001 0.00003 -0.00013 -0.00010 3.25398 R3 2.57976 0.00006 0.00007 0.00017 0.00024 2.58000 R4 2.56283 0.00002 -0.00006 0.00006 -0.00001 2.56282 R5 2.68039 0.00003 -0.00004 -0.00005 -0.00009 2.68030 R6 1.84144 0.00006 0.00002 0.00008 0.00009 1.84153 R7 2.57222 -0.00008 -0.00008 -0.00018 -0.00026 2.57196 R8 2.75786 0.00009 0.00002 0.00026 0.00027 2.75814 R9 2.54312 -0.00007 0.00001 -0.00016 -0.00015 2.54297 R10 2.45104 -0.00004 -0.00004 -0.00007 -0.00012 2.45092 R11 2.61345 0.00002 0.00002 0.00012 0.00014 2.61359 R12 2.50206 -0.00002 -0.00001 -0.00011 -0.00011 2.50194 R13 2.50528 0.00003 -0.00001 0.00013 0.00011 2.50540 R14 2.56598 0.00001 0.00003 0.00018 0.00021 2.56619 R15 2.18625 -0.00010 0.00000 0.00003 0.00003 2.18628 R16 2.97184 -0.00002 0.00007 -0.00009 -0.00002 2.97182 R17 2.93629 0.00006 0.00001 0.00004 0.00005 2.93634 R18 2.91761 -0.00008 -0.00000 -0.00008 -0.00008 2.91753 R19 2.90845 0.00003 0.00003 0.00003 0.00007 2.90852 R20 2.85787 -0.00003 -0.00003 -0.00012 -0.00014 2.85772 R21 2.06215 0.00007 0.00003 0.00012 0.00015 2.06230 R22 2.06026 0.00001 0.00000 0.00001 0.00001 2.06027 R23 2.05531 0.00002 0.00001 0.00004 0.00005 2.05536 R24 2.63741 -0.00008 -0.00004 -0.00020 -0.00024 2.63717 R25 2.64385 0.00002 0.00004 0.00012 0.00016 2.64402 R26 2.05810 0.00000 0.00001 0.00002 0.00003 2.05813 R27 2.06238 0.00003 0.00001 0.00006 0.00007 2.06245 R28 2.06348 0.00001 -0.00000 0.00003 0.00003 2.06350 R29 2.61711 0.00008 0.00004 0.00021 0.00025 2.61736 R30 2.63240 -0.00000 -0.00003 -0.00006 -0.00009 2.63231 R31 2.04328 0.00000 0.00001 0.00001 0.00001 2.04330 R32 2.59430 -0.00003 -0.00001 -0.00009 -0.00010 2.59420 R33 2.78603 -0.00010 -0.00003 -0.00028 -0.00031 2.78572 R34 2.61712 -0.00008 -0.00003 -0.00024 -0.00026 2.61686 R35 2.04419 -0.00000 0.00000 -0.00001 -0.00001 2.04418 R36 2.61491 0.00005 0.00005 0.00015 0.00020 2.61512 R37 2.04517 -0.00001 0.00000 -0.00002 -0.00002 2.04515 R38 2.03886 0.00001 0.00000 0.00003 0.00003 2.03888 R39 2.03714 0.00005 0.00003 0.00005 0.00007 2.03722 R40 2.65628 -0.00011 -0.00005 -0.00015 -0.00020 2.65608 R41 2.65434 -0.00003 0.00002 -0.00009 -0.00007 2.65427 R42 2.03951 -0.00000 -0.00001 -0.00000 -0.00001 2.03950 R43 2.61843 -0.00000 -0.00002 0.00001 -0.00000 2.61842 R44 2.04577 0.00005 0.00003 0.00014 0.00017 2.04595 R45 2.62153 0.00001 -0.00001 0.00004 0.00003 2.62155 R46 2.04358 0.00002 0.00001 0.00005 0.00006 2.04363 R47 2.65398 -0.00004 -0.00002 -0.00009 -0.00011 2.65387 R48 2.04602 0.00002 0.00002 0.00004 0.00006 2.04608 R49 2.65051 0.00002 0.00002 0.00005 0.00007 2.65058 R50 2.04632 0.00000 0.00002 -0.00001 0.00001 2.04633 R51 2.69885 0.00006 0.00003 0.00008 0.00011 2.69896 A1 1.55857 0.00002 0.00000 0.00000 0.00000 1.55857 A2 1.88926 0.00007 0.00003 0.00013 0.00016 1.88942 A3 2.10513 0.00005 0.00002 0.00014 0.00016 2.10529 A4 1.90557 -0.00003 -0.00003 -0.00002 -0.00005 1.90552 A5 2.27248 -0.00001 0.00002 -0.00012 -0.00011 2.27237 A6 1.96604 0.00001 0.00003 0.00003 0.00006 1.96609 A7 1.79757 0.00005 0.00002 0.00008 0.00009 1.79767 A8 1.79865 -0.00007 -0.00008 -0.00022 -0.00031 1.79835 A9 1.87077 0.00003 0.00006 0.00015 0.00021 1.87098 A10 1.90176 0.00009 0.00012 0.00042 0.00053 1.90229 A11 1.92568 -0.00005 -0.00005 0.00005 -0.00000 1.92568 A12 1.92214 -0.00006 0.00001 -0.00021 -0.00020 1.92193 A13 1.90806 0.00001 -0.00009 -0.00008 -0.00017 1.90789 A14 1.93440 -0.00001 -0.00003 -0.00031 -0.00034 1.93406 A15 1.94941 -0.00002 -0.00005 0.00002 -0.00003 1.94937 A16 1.98202 -0.00002 0.00002 0.00007 0.00009 1.98211 A17 1.85331 0.00002 0.00003 0.00007 0.00010 1.85341 A18 1.92184 0.00006 0.00007 0.00025 0.00032 1.92215 A19 1.88877 -0.00001 0.00002 -0.00015 -0.00013 1.88864 A20 1.86287 -0.00003 -0.00009 -0.00030 -0.00038 1.86249 A21 1.96086 0.00013 -0.00000 0.00017 0.00016 1.96102 A22 1.88657 -0.00004 0.00000 0.00008 0.00008 1.88665 A23 1.87229 -0.00005 -0.00004 -0.00031 -0.00035 1.87194 A24 1.89576 -0.00000 -0.00001 0.00041 0.00040 1.89616 A25 1.94519 -0.00006 -0.00002 -0.00029 -0.00031 1.94488 A26 1.90161 0.00002 0.00007 -0.00006 0.00001 1.90162 A27 2.15169 -0.00005 -0.00000 -0.00001 -0.00001 2.15168 A28 2.10880 0.00004 0.00000 0.00010 0.00011 2.10891 A29 2.02265 0.00000 -0.00000 -0.00009 -0.00009 2.02255 A30 1.93330 -0.00001 -0.00007 0.00006 -0.00002 1.93329 A31 1.93260 0.00001 0.00000 0.00002 0.00003 1.93263 A32 1.91365 0.00006 0.00009 0.00023 0.00032 1.91397 A33 1.89966 -0.00001 -0.00002 -0.00011 -0.00013 1.89953 A34 1.89548 -0.00003 -0.00000 -0.00016 -0.00016 1.89531 A35 1.88818 -0.00002 0.00000 -0.00005 -0.00005 1.88813 A36 1.97702 -0.00003 -0.00001 -0.00007 -0.00008 1.97694 A37 2.10136 -0.00005 -0.00002 -0.00036 -0.00037 2.10099 A38 2.20419 0.00008 0.00003 0.00042 0.00045 2.20464 A39 2.08499 -0.00004 0.00001 -0.00002 -0.00002 2.08497 A40 2.03273 0.00002 -0.00002 -0.00011 -0.00013 2.03259 A41 2.16547 0.00002 0.00002 0.00014 0.00015 2.16562 A42 2.13598 -0.00002 -0.00001 -0.00001 -0.00002 2.13596 A43 2.06378 0.00001 -0.00006 0.00010 0.00004 2.06382 A44 2.08340 0.00000 0.00008 -0.00010 -0.00002 2.08338 A45 1.99597 0.00002 0.00001 -0.00004 -0.00003 1.99594 A46 2.08198 0.00003 0.00000 0.00020 0.00021 2.08218 A47 2.20524 -0.00005 -0.00001 -0.00017 -0.00017 2.20506 A48 2.04308 -0.00001 -0.00001 -0.00006 -0.00007 2.04302 A49 2.11344 -0.00002 -0.00003 -0.00023 -0.00027 2.11317 A50 2.12666 0.00003 0.00004 0.00029 0.00033 2.12699 A51 2.06419 0.00001 0.00002 0.00004 0.00006 2.06425 A52 2.11909 -0.00003 -0.00000 -0.00014 -0.00015 2.11894 A53 2.09990 0.00002 -0.00001 0.00011 0.00009 2.09999 A54 1.92608 0.00006 0.00007 0.00013 0.00020 1.92628 A55 2.14727 -0.00004 -0.00003 -0.00012 -0.00015 2.14712 A56 2.20983 -0.00002 -0.00004 -0.00002 -0.00006 2.20977 A57 1.92711 -0.00002 0.00001 0.00007 0.00007 1.92718 A58 2.10143 0.00003 0.00008 0.00004 0.00010 2.10153 A59 2.25463 -0.00000 -0.00005 -0.00011 -0.00017 2.25447 A60 2.06561 0.00001 0.00003 0.00010 0.00013 2.06574 A61 2.08258 -0.00001 -0.00002 -0.00009 -0.00010 2.08248 A62 2.13499 -0.00000 -0.00001 -0.00002 -0.00003 2.13496 A63 2.12263 -0.00013 -0.00012 -0.00047 -0.00058 2.12205 A64 2.09315 0.00010 0.00008 0.00042 0.00050 2.09365 A65 2.06740 0.00002 0.00004 0.00004 0.00008 2.06748 A66 1.99689 -0.00001 0.00003 0.00002 0.00005 1.99694 A67 2.12659 0.00004 0.00004 0.00021 0.00025 2.12684 A68 2.15970 -0.00003 -0.00007 -0.00023 -0.00030 2.15940 A69 2.11251 0.00000 -0.00001 0.00000 -0.00001 2.11249 A70 2.10231 -0.00007 -0.00007 -0.00026 -0.00034 2.10197 A71 2.06836 0.00007 0.00009 0.00026 0.00035 2.06872 A72 2.11197 -0.00002 -0.00004 -0.00004 -0.00008 2.11189 A73 2.07810 0.00003 0.00002 0.00014 0.00016 2.07826 A74 2.09312 -0.00001 0.00002 -0.00011 -0.00008 2.09304 A75 2.09293 0.00002 0.00002 0.00004 0.00006 2.09299 A76 2.09722 -0.00002 -0.00001 -0.00013 -0.00014 2.09708 A77 2.09303 -0.00001 -0.00001 0.00009 0.00008 2.09311 A78 2.09331 0.00001 0.00002 0.00002 0.00004 2.09335 A79 2.09726 -0.00000 -0.00000 -0.00003 -0.00003 2.09723 A80 2.09261 -0.00000 -0.00001 0.00000 -0.00001 2.09260 A81 2.08825 -0.00004 -0.00002 -0.00007 -0.00009 2.08815 A82 2.09655 0.00002 0.00002 0.00014 0.00015 2.09670 A83 2.09839 0.00002 0.00000 -0.00006 -0.00006 2.09833 A84 3.14033 0.00006 0.00033 0.00048 0.00081 3.14114 A85 3.14218 -0.00005 -0.00053 -0.00038 -0.00092 3.14126 D1 0.01042 -0.00005 -0.00037 -0.00051 -0.00089 0.00953 D2 3.11654 -0.00004 -0.00041 -0.00065 -0.00106 3.11548 D3 -0.00629 0.00006 0.00043 0.00059 0.00103 -0.00527 D4 3.13966 0.00002 -0.00009 -0.00045 -0.00054 3.13911 D5 -2.77162 -0.00001 -0.00093 -0.00034 -0.00127 -2.77289 D6 -0.69195 -0.00003 -0.00083 -0.00028 -0.00110 -0.69306 D7 1.43553 -0.00002 -0.00083 -0.00036 -0.00119 1.43434 D8 3.14044 0.00001 0.00027 0.00047 0.00074 3.14118 D9 -0.00320 0.00000 0.00004 -0.00017 -0.00013 -0.00333 D10 -1.00838 -0.00003 -0.00009 0.00076 0.00066 -1.00772 D11 1.08310 0.00002 -0.00010 0.00142 0.00132 1.08442 D12 3.13127 -0.00001 -0.00004 0.00123 0.00119 3.13246 D13 2.13574 -0.00003 0.00019 0.00155 0.00174 2.13747 D14 -2.05596 0.00002 0.00018 0.00221 0.00239 -2.05357 D15 -0.00779 -0.00001 0.00024 0.00202 0.00226 -0.00553 D16 0.00017 -0.00005 -0.00007 -0.00055 -0.00062 -0.00045 D17 -3.13686 0.00000 -0.00007 -0.00002 -0.00009 -3.13695 D18 3.13946 -0.00005 -0.00033 -0.00126 -0.00160 3.13786 D19 0.00243 -0.00000 -0.00033 -0.00074 -0.00107 0.00136 D20 -0.01150 0.00003 0.00020 0.00028 0.00048 -0.01101 D21 -3.11513 0.00002 0.00025 0.00044 0.00069 -3.11444 D22 0.00662 0.00002 0.00014 0.00020 0.00034 0.00695 D23 -3.13588 -0.00001 0.00004 -0.00021 -0.00018 -3.13606 D24 0.00529 0.00004 0.00000 0.00085 0.00085 0.00614 D25 -3.13878 -0.00002 -0.00004 -0.00022 -0.00026 -3.13904 D26 0.00286 0.00007 0.00007 0.00099 0.00106 0.00392 D27 3.13968 0.00002 0.00007 0.00044 0.00051 3.14019 D28 -0.00523 -0.00007 -0.00004 -0.00117 -0.00121 -0.00644 D29 3.13890 -0.00000 -0.00000 -0.00008 -0.00008 3.13882 D30 -0.91640 0.00002 0.00084 -0.00017 0.00067 -0.91573 D31 1.26972 0.00007 0.00090 0.00024 0.00114 1.27086 D32 -2.97177 0.00004 0.00082 -0.00004 0.00078 -2.97099 D33 -2.98289 -0.00006 0.00066 -0.00064 0.00002 -2.98287 D34 -0.79677 -0.00002 0.00073 -0.00024 0.00049 -0.79628 D35 1.24492 -0.00005 0.00065 -0.00051 0.00013 1.24505 D36 1.17097 -0.00001 0.00075 -0.00006 0.00069 1.17166 D37 -2.92609 0.00003 0.00082 0.00034 0.00116 -2.92493 D38 -0.88440 0.00001 0.00074 0.00007 0.00080 -0.88360 D39 1.14503 -0.00001 0.00014 -0.00075 -0.00061 1.14442 D40 -0.94110 -0.00004 0.00014 -0.00122 -0.00108 -0.94218 D41 -3.03624 -0.00003 0.00007 -0.00124 -0.00116 -3.03740 D42 -3.09080 0.00004 0.00028 -0.00044 -0.00016 -3.09096 D43 1.10625 0.00001 0.00028 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-0.00059 0.00055 1.05448 D62 -1.02826 -0.00000 0.00108 -0.00069 0.00039 -1.02788 D63 1.92265 -0.00001 -0.00058 0.00009 -0.00049 1.92216 D64 -1.25937 -0.00001 -0.00062 -0.00008 -0.00070 -1.26007 D65 -2.15975 -0.00001 -0.00058 0.00037 -0.00021 -2.15996 D66 0.94142 -0.00001 -0.00062 0.00020 -0.00042 0.94100 D67 -0.11345 -0.00001 -0.00057 0.00015 -0.00041 -0.11386 D68 2.98772 -0.00001 -0.00061 -0.00002 -0.00062 2.98709 D69 0.00769 -0.00001 -0.00004 -0.00026 -0.00030 0.00739 D70 -3.13476 -0.00000 0.00007 -0.00023 -0.00016 -3.13492 D71 3.13913 -0.00001 -0.00005 -0.00002 -0.00007 3.13907 D72 -0.00332 -0.00000 0.00006 0.00001 0.00007 -0.00325 D73 3.13486 -0.00000 -0.00007 0.00018 0.00011 3.13497 D74 0.00254 -0.00001 -0.00016 0.00013 -0.00003 0.00252 D75 0.00315 -0.00000 -0.00006 -0.00006 -0.00012 0.00304 D76 -3.12917 -0.00001 -0.00015 -0.00010 -0.00025 -3.12942 D77 -3.14086 0.00001 0.00004 0.00002 0.00006 -3.14079 D78 0.00138 0.00000 0.00005 -0.00002 0.00003 0.00140 D79 0.00157 -0.00000 -0.00006 -0.00001 -0.00007 0.00150 D80 -3.13938 -0.00000 -0.00005 -0.00005 -0.00010 -3.13949 D81 -0.00133 0.00000 0.00006 0.00010 0.00016 -0.00117 D82 -3.14042 -0.00000 -0.00001 0.00002 0.00001 -3.14040 D83 3.13089 0.00001 0.00015 0.00015 0.00030 3.13119 D84 -0.00820 0.00000 0.00008 0.00007 0.00015 -0.00805 D85 0.00144 -0.00006 -0.00042 -0.00058 -0.00100 0.00043 D86 3.13818 -0.00002 0.00017 0.00058 0.00075 3.13893 D87 -3.13918 -0.00002 -0.00031 -0.00013 -0.00044 -3.13962 D88 -0.00243 0.00002 0.00029 0.00103 0.00131 -0.00112 D89 -3.12070 0.00001 0.00417 0.00054 0.00472 -3.11598 D90 0.02150 0.00001 0.00416 0.00037 0.00454 0.02603 D91 0.01987 -0.00002 0.00406 0.00008 0.00413 0.02400 D92 -3.12112 -0.00003 0.00404 -0.00010 0.00395 -3.11717 D93 -3.14144 -0.00000 -0.00004 -0.00006 -0.00010 -3.14154 D94 0.00051 0.00000 0.00006 0.00006 0.00011 0.00062 D95 -0.00049 0.00000 -0.00004 -0.00002 -0.00007 -0.00056 D96 3.14145 0.00000 0.00005 0.00010 0.00015 -3.14158 D97 3.14134 -0.00000 0.00004 0.00002 0.00006 3.14140 D98 -0.00061 -0.00000 -0.00006 -0.00010 -0.00016 -0.00077 D99 -0.00273 0.00000 0.00011 0.00010 0.00021 -0.00252 D100 3.13851 0.00000 0.00001 -0.00002 -0.00001 3.13850 D101 -3.14111 -0.00000 0.00020 -0.00001 0.00019 -3.14092 D102 0.00236 -0.00001 0.00042 0.00041 0.00083 0.00319 D103 -0.00011 0.00000 0.00021 0.00016 0.00037 0.00025 D104 -3.13983 -0.00000 0.00043 0.00059 0.00101 -3.13882 D105 3.14129 0.00001 -0.00015 0.00000 -0.00015 3.14114 D106 -0.00021 0.00000 -0.00019 0.00016 -0.00002 -0.00023 D107 0.00029 0.00000 -0.00016 -0.00017 -0.00033 -0.00004 D108 -3.14121 -0.00000 -0.00020 -0.00000 -0.00020 -3.14141 D109 -0.00009 -0.00000 -0.00010 -0.00002 -0.00012 -0.00021 D110 -3.14093 -0.00000 0.00001 0.00005 0.00006 -3.14087 D111 3.13966 0.00000 -0.00032 -0.00043 -0.00075 3.13891 D112 -0.00118 0.00000 -0.00021 -0.00037 -0.00058 -0.00176 D113 -0.00025 -0.00000 0.00001 0.00003 0.00004 -0.00021 D114 -3.14125 -0.00000 0.00005 -0.00001 0.00004 -3.14120 D115 3.14124 0.00000 0.00005 -0.00014 -0.00009 3.14115 D116 0.00025 -0.00000 0.00008 -0.00017 -0.00009 0.00016 D117 0.00013 0.00000 -0.00005 -0.00013 -0.00018 -0.00005 D118 3.14104 0.00000 0.00004 -0.00003 0.00001 3.14105 D119 3.14097 0.00000 -0.00016 -0.00019 -0.00035 3.14062 D120 -0.00131 0.00000 -0.00007 -0.00009 -0.00017 -0.00147 D121 0.00004 0.00000 0.00010 0.00012 0.00022 0.00026 D122 -3.14087 -0.00000 0.00001 0.00002 0.00003 -3.14084 D123 3.14104 0.00000 0.00006 0.00015 0.00022 3.14125 D124 0.00013 -0.00000 -0.00003 0.00006 0.00003 0.00016 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.019610 0.001800 NO RMS Displacement 0.003460 0.001200 NO Predicted change in Energy=-7.550112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748471 -1.728336 2.540825 2 9 0 -3.575773 -1.147465 1.749839 3 9 0 -7.064268 -1.189567 -1.387597 4 8 0 -0.922110 0.304326 -1.308093 5 7 0 -2.136167 2.075614 0.721728 6 7 0 1.560531 -1.014193 0.211098 7 7 0 -1.826752 2.808619 -0.382515 8 7 0 -3.448707 3.830889 0.803899 9 7 0 8.712972 0.919654 -1.614992 10 6 0 -1.587861 -0.201977 -0.162597 11 6 0 -0.888367 -1.557316 0.220671 12 6 0 -1.444699 0.820451 0.998683 13 6 0 -3.075364 -0.466933 -0.479972 14 6 0 -0.810340 -2.516716 -0.980309 15 6 0 0.482442 -1.378067 0.833553 16 6 0 -3.991154 -0.924153 0.468600 17 6 0 -3.580277 -0.266305 -1.769329 18 6 0 2.666430 -0.973385 1.040648 19 6 0 -5.326731 -1.174451 0.200376 20 6 0 -4.914316 -0.502497 -2.093197 21 6 0 -3.104885 2.704329 1.412499 22 6 0 2.411763 -1.329766 2.341682 23 6 0 -5.761167 -0.952982 -1.095712 24 6 0 3.970844 -0.570326 0.484646 25 6 0 -2.643252 3.846665 -0.289294 26 6 0 5.131526 -0.541464 1.276803 27 6 0 4.073756 -0.202826 -0.867089 28 6 0 6.351761 -0.159964 0.742576 29 6 0 5.290226 0.180582 -1.412713 30 6 0 6.440599 0.205149 -0.610588 31 6 0 7.695928 0.599772 -1.165792 32 1 0 -1.516120 -2.018233 0.985177 33 1 0 -0.386423 1.040919 1.140425 34 1 0 -1.850985 0.426428 1.927481 35 1 0 -0.173122 -2.105772 -1.762134 36 1 0 -1.803522 -2.698679 -1.394592 37 1 0 -0.394375 -3.473995 -0.659431 38 1 0 -1.093545 1.262086 -1.362391 39 1 0 -2.900846 0.076690 -2.537355 40 1 0 -5.995214 -1.526726 0.974445 41 1 0 -5.287895 -0.343000 -3.096321 42 1 0 -3.516470 2.318264 2.332089 43 1 0 3.089673 -1.383362 3.178196 44 1 0 -2.651812 4.632904 -1.028583 45 1 0 5.089291 -0.820868 2.321944 46 1 0 3.186910 -0.221270 -1.485706 47 1 0 7.237041 -0.143531 1.365737 48 1 0 5.353954 0.461604 -2.456539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434203 0.000000 3 F 8.761373 4.692001 0.000000 4 O 4.662266 4.301229 6.321719 0.000000 5 N 5.108845 3.676645 6.276690 2.954923 0.000000 6 N 2.568476 5.363498 8.773467 3.195299 4.844918 7 N 5.980105 4.822511 6.665377 2.818964 1.361024 8 N 7.179011 5.069019 6.563529 4.825024 2.193286 9 N 9.365679 12.907685 15.919227 9.659587 11.157971 10 C 3.885449 2.916018 5.697981 1.418353 2.504015 11 C 2.844575 3.119052 6.392457 2.409142 3.873790 12 C 3.699258 2.996399 6.427601 2.420888 1.459544 13 C 5.033693 2.384448 4.154195 2.432514 2.964915 14 C 3.930626 4.120217 6.406155 2.842220 5.073879 15 C 1.763019 4.166758 7.869045 3.064288 4.335613 16 C 5.234966 1.365278 3.599992 3.752975 3.536050 17 C 6.281164 3.627811 3.624407 2.757573 3.711524 18 C 2.549323 6.284772 10.031430 4.475126 5.697635 19 C 6.533955 2.338251 2.353916 4.884971 4.584150 20 C 7.419164 4.120268 2.364789 4.147898 4.721077 21 C 5.980802 3.895106 6.219299 4.233928 1.345682 22 C 1.721934 6.019477 10.184416 5.206325 5.908006 23 C 7.496730 3.593178 1.356186 5.004238 5.061236 24 C 3.994064 7.673671 11.209926 5.283931 6.659789 25 C 7.112946 5.474395 6.790823 4.067979 2.101410 26 C 4.713554 8.741171 12.500258 6.636532 7.744455 27 C 4.999858 8.139776 11.193755 5.040869 6.802850 28 C 6.090184 10.027246 13.623051 7.571658 8.777424 29 C 6.316801 9.506387 12.430264 6.214450 7.956023 30 C 6.787495 10.379254 13.598912 7.396340 8.878887 31 C 8.211350 11.773063 14.869913 8.624275 10.119829 32 H 2.762690 2.363285 6.090868 3.317561 4.148909 33 H 3.304222 3.915657 7.480614 2.612426 2.075454 34 H 3.431672 2.341707 6.385883 3.368479 2.062761 35 H 4.416701 4.983006 6.961867 2.564314 5.244722 36 H 4.789754 3.928688 5.472925 3.130880 5.232910 37 H 3.820348 4.619374 7.087757 3.869751 5.978261 38 H 5.250785 4.653319 6.454515 0.974496 2.468287 39 H 6.508729 4.509337 4.501047 2.340577 3.898982 40 H 6.926144 2.568806 2.614535 5.856544 5.285164 41 H 8.374622 5.202287 2.606130 4.762024 5.510044 42 H 5.882879 3.514799 6.223167 4.902813 2.134801 43 H 2.450811 6.820853 11.134924 6.250559 6.731134 44 H 8.047855 6.479661 7.314358 4.669752 3.141530 45 H 4.440059 8.690070 12.712420 7.111974 7.947172 46 H 4.942690 7.553839 10.297275 4.146305 6.203515 47 H 6.781886 10.866111 14.601454 8.597772 9.653827 48 H 7.140026 10.001138 12.573036 6.382214 8.295079 6 7 8 9 10 6 N 0.000000 7 N 5.141980 0.000000 8 N 6.994190 2.254629 0.000000 9 N 7.630975 10.778357 12.737063 0.000000 10 C 3.272875 3.028056 4.545423 10.463014 0.000000 11 C 2.508421 4.506195 5.994018 10.084183 1.572619 12 C 3.607993 2.450813 3.621702 10.489014 1.553842 13 C 4.718961 3.506818 4.500998 11.923747 1.543889 14 C 3.049271 5.454324 7.101864 10.144206 2.575114 15 C 1.296969 4.933512 6.525951 8.889123 2.581019 16 C 5.558382 4.398024 4.797613 13.005221 2.587617 17 C 5.559616 3.801745 4.840022 12.351287 2.560361 18 C 1.383052 6.042982 7.780231 6.869984 4.487969 19 C 6.889134 5.334273 5.380022 14.310628 3.880284 20 C 6.891680 4.839729 5.414740 13.709638 3.857827 21 C 6.085793 2.206031 1.325800 12.329335 3.637156 22 C 2.315938 6.520160 7.958784 7.773055 4.851836 23 C 7.437658 5.489801 5.642819 14.604010 4.341796 24 C 2.466061 6.766192 8.632633 5.395952 5.608369 25 C 6.445939 1.323972 1.357969 11.802063 4.185858 26 C 3.756489 7.898990 9.641655 4.829503 6.880210 27 C 2.852561 6.642259 8.697730 4.831319 5.705279 28 C 4.895719 8.773049 10.582053 3.506996 7.991163 29 C 4.239679 7.656322 9.726617 3.507468 7.001230 30 C 5.096767 8.670593 10.627565 2.585154 8.051249 31 C 6.491827 9.806833 11.769567 1.156928 9.372190 32 H 3.327623 5.026487 6.162790 10.955655 2.149725 33 H 2.979558 2.742017 4.156293 9.508207 2.164743 34 H 4.081641 3.318358 3.924985 11.153007 2.198306 35 H 2.844423 5.365546 7.249684 9.388158 2.860846 36 H 4.090548 5.599570 7.083450 11.123739 2.792462 37 H 3.260384 6.449778 8.051808 10.156821 3.518147 38 H 3.834245 1.972186 4.103456 9.815744 1.956357 39 H 5.352374 3.641491 5.055506 11.680844 2.727831 40 H 7.611482 6.165438 5.934460 15.133429 4.740526 41 H 7.634819 5.410819 6.001306 14.135519 4.724074 42 H 6.432714 3.234913 2.151276 12.926515 4.036657 43 H 3.358308 7.377168 8.693453 7.739510 5.868210 44 H 7.153345 2.103840 2.153199 11.970397 5.025733 45 H 4.116454 8.265527 9.840768 5.626717 7.151247 46 H 2.480520 5.961046 8.105166 5.644093 4.954738 47 H 5.857816 9.691435 11.414766 3.491917 8.956456 48 H 4.866655 7.834067 9.973434 3.492994 7.341070 11 12 13 14 15 11 C 0.000000 12 C 2.562925 0.000000 13 C 2.542202 2.550068 0.000000 14 C 1.539120 3.931349 3.095526 0.000000 15 C 1.512241 2.928245 3.900448 2.501580 0.000000 16 C 3.176421 3.131942 1.395532 3.840986 4.511351 17 C 3.587922 3.661096 1.399153 3.655059 4.951434 18 C 3.694580 4.485642 5.961290 4.307444 2.230798 19 C 4.454893 4.437015 2.456035 4.857312 5.847124 20 C 4.761816 4.831993 2.446529 4.705127 6.201410 21 C 4.949245 2.544889 3.693132 6.184641 5.465350 22 C 3.929545 4.615125 6.230150 4.777701 2.449299 23 C 5.083528 5.115022 2.798020 5.193195 6.548696 24 C 4.965457 5.614855 7.112680 5.366027 3.597656 25 C 5.704621 3.500484 4.339379 6.658055 6.191008 26 C 6.195683 6.721525 8.393143 6.655971 4.744508 27 C 5.257426 5.914520 7.164463 5.405673 4.143780 28 C 7.392187 7.862034 9.511021 7.734229 5.995077 29 C 6.622934 7.182164 8.442297 6.684258 5.530813 30 C 7.583602 8.071324 9.540561 7.753797 6.331805 31 C 8.959098 9.395995 10.845688 9.061098 7.742326 32 H 1.091324 2.839614 2.642807 2.147032 2.104057 33 H 2.801557 1.090250 3.482774 4.163411 2.588550 34 H 2.788382 1.087652 2.844825 4.266179 3.146071 35 H 2.178048 4.219217 3.571098 1.089115 2.774331 36 H 2.179287 4.270924 2.726683 1.091399 3.454603 37 H 2.166164 4.721736 4.032658 1.091958 2.718589 38 H 3.239940 2.427555 2.774126 3.808614 3.778401 39 H 3.785070 3.895781 2.135137 3.677005 4.992593 40 H 5.162266 5.120255 3.429870 5.628860 6.480893 41 H 5.642060 5.735227 3.428693 5.408424 7.057766 42 H 5.136646 2.883340 3.982409 6.455398 5.647988 43 H 4.960042 5.492504 7.227013 5.812724 3.506427 44 H 6.556615 4.483495 5.146719 7.383117 7.030140 45 H 6.378879 6.865710 8.639305 6.970396 4.873278 46 H 4.615693 5.358094 6.347277 4.637079 3.745836 47 H 8.326597 8.742802 10.481265 8.711847 6.887082 48 H 7.085906 7.634724 8.707606 7.003440 6.159605 16 17 18 19 20 16 C 0.000000 17 C 2.368525 0.000000 18 C 6.682296 6.886021 0.000000 19 C 1.385049 2.784702 8.039721 0.000000 20 C 2.755508 1.392960 8.216473 2.425300 0.000000 21 C 3.852570 4.378892 6.853607 4.631498 5.084061 22 C 6.683584 7.344106 1.372790 8.030791 8.603718 23 C 2.362382 2.383604 8.694184 1.384784 1.383860 24 C 7.969871 7.886207 1.474140 9.321516 9.251807 25 C 5.015171 4.470463 7.293446 5.714232 5.227524 26 C 9.166402 9.233100 2.513767 10.532545 10.596101 27 C 8.206530 7.707287 2.492747 9.510662 9.076265 28 C 10.374725 10.245308 3.785784 11.735004 11.622539 29 C 9.534348 8.888909 3.772920 10.823953 10.249992 30 C 10.548054 10.098659 4.284842 11.875648 11.473142 31 C 11.898801 11.325509 5.713060 13.213778 12.692255 32 H 2.754932 3.862291 4.311440 3.981034 4.829241 33 H 4.160161 4.514002 3.658864 5.495289 5.774103 34 H 2.921083 4.139654 4.811755 4.198394 5.139333 35 H 4.577091 3.872001 4.147402 5.592717 5.015876 36 H 3.377301 3.035412 5.374710 4.156945 3.871473 37 H 4.550930 4.655225 4.302540 5.509565 5.596012 38 H 4.065501 2.947103 4.990926 5.128237 4.271548 39 H 3.350555 1.081266 6.700697 3.865933 2.141680 40 H 2.152959 3.866378 8.679553 1.081735 3.409957 41 H 3.837699 2.163966 8.987947 3.400151 1.082247 42 H 3.769772 4.848268 7.122571 4.474406 5.430821 43 H 7.595452 8.379383 2.217279 8.930113 9.624310 44 H 5.908999 5.041131 7.999743 6.510830 5.711801 45 H 9.268227 9.602472 2.745038 10.635769 10.939241 46 H 7.472480 6.773277 2.686828 8.731180 8.128838 47 H 11.290995 11.263129 4.656696 12.659748 12.639167 48 H 9.889783 8.990139 4.638135 11.127125 10.319830 21 22 23 24 25 21 C 0.000000 22 C 6.897152 0.000000 23 C 5.169417 8.874369 0.000000 24 C 7.851765 2.540878 9.866914 0.000000 25 C 2.100985 7.698743 5.779992 7.990936 0.000000 26 C 8.853929 3.025310 11.155668 1.405535 9.063968 27 C 8.073472 3.785291 9.866139 1.404577 7.864504 28 C 9.903591 4.410120 12.277263 2.429751 9.900913 29 C 9.210267 4.966103 11.113899 2.429939 8.811488 30 C 10.072490 5.225264 12.266202 2.810799 9.791845 31 C 11.301961 6.629321 13.546563 4.239025 10.872406 32 H 5.000936 4.212168 4.846161 5.696818 6.106695 33 H 3.198593 3.859146 6.153359 4.691687 3.874221 34 H 2.650718 4.628909 5.131470 6.080212 4.152084 35 H 6.466112 4.911733 5.744501 4.957627 6.610772 36 H 6.226219 5.796749 4.335867 6.434650 6.690916 37 H 7.057723 4.634523 5.945444 5.366129 7.667237 38 H 3.718275 5.720580 5.173426 5.693620 3.198934 39 H 4.748418 7.348941 3.364520 7.534670 4.396913 40 H 5.142734 8.519706 2.160905 10.023817 6.458019 41 H 5.863549 9.477886 2.144412 9.929715 5.694456 42 H 1.078931 6.960758 5.243046 8.235099 3.157557 43 H 7.628857 1.078049 9.838134 2.948338 8.499595 44 H 3.143813 8.517741 6.393334 8.557046 1.079256 45 H 8.966528 2.725532 11.376742 2.165493 9.401950 46 H 7.519668 4.059374 8.986411 2.149112 7.209042 47 H 10.726972 5.063885 13.253956 3.409768 10.783366 48 H 9.568241 5.906642 11.287109 3.410051 8.950469 26 27 28 29 30 26 C 0.000000 27 C 2.414504 0.000000 28 C 1.385609 2.789653 0.000000 29 C 2.789270 1.387266 2.426540 0.000000 30 C 2.415232 2.415406 1.404369 1.402628 0.000000 31 C 3.720866 3.722032 2.454761 2.454402 1.428226 32 H 6.815944 6.162249 8.087989 7.543939 8.414231 33 H 5.741977 5.046802 6.855911 6.283553 7.097379 34 H 7.079241 6.580891 8.308603 7.887600 8.674164 35 H 6.310427 4.739016 7.254918 5.932764 7.099839 36 H 7.738528 6.407023 8.804612 7.655831 8.775672 37 H 6.548612 5.541468 7.645834 6.799858 7.762433 38 H 6.997832 5.393727 7.866746 6.474930 7.644976 39 H 8.913413 7.177255 9.819607 8.268572 9.538949 40 H 11.174368 10.321245 12.424555 11.660814 12.655480 41 H 11.301679 9.624429 12.257741 10.724054 12.001538 42 H 9.169488 8.614067 10.298065 9.805668 10.595651 43 H 2.914318 4.327403 4.250901 5.325861 5.301599 44 H 9.626486 8.285144 10.352435 9.112996 10.121841 45 H 1.082668 3.403413 2.127211 3.871813 3.387991 46 H 3.393451 1.081445 3.871082 2.142604 3.396198 47 H 2.144633 3.872390 1.082738 3.408067 2.159110 48 H 3.872139 2.146328 3.408270 1.082870 2.157337 31 32 33 34 35 31 C 0.000000 32 H 9.815419 0.000000 33 H 8.416510 3.264771 0.000000 34 H 10.037028 2.641294 1.772568 0.000000 35 H 8.342514 3.059252 4.286258 4.779175 0.000000 36 H 10.058414 2.491768 4.734879 4.561218 1.773368 37 H 9.072210 2.466230 4.860452 4.901747 1.771142 38 H 8.816584 4.055877 2.610177 3.477829 3.514177 39 H 10.697964 4.326014 4.558304 4.599922 3.578350 40 H 14.019628 4.505993 6.170809 4.679500 6.459173 41 H 13.160374 5.804422 6.624929 6.135385 5.572103 42 H 11.870394 4.961933 3.584532 2.552762 6.892948 43 H 6.634805 5.140596 4.702435 5.408302 5.964442 44 H 11.106786 7.041494 4.768536 5.203276 7.217461 45 H 4.580074 6.844859 5.903023 7.062491 6.784074 46 H 4.594312 5.608283 4.610683 6.119619 3.862327 47 H 2.678006 8.959752 7.718217 9.123191 8.279159 48 H 2.677678 8.074214 6.798947 8.433980 6.133693 36 37 38 39 40 36 H 0.000000 37 H 1.768410 0.000000 38 H 4.024024 4.838746 0.000000 39 H 3.195732 4.734592 2.460090 0.000000 40 H 4.955410 6.150675 6.104476 4.947605 0.000000 41 H 4.537176 6.299850 4.814082 2.487285 4.297981 42 H 6.480128 7.228204 4.542605 5.395844 4.771930 43 H 6.825233 5.588982 6.716743 8.407473 9.349451 44 H 7.389565 8.423426 3.728543 4.805986 7.289136 45 H 8.052930 6.782203 7.492695 9.394716 11.188397 46 H 5.572277 4.908009 4.531870 6.185105 9.595205 47 H 9.791832 8.569236 8.877900 10.865513 13.310105 48 H 7.895859 7.194570 6.588488 8.264165 12.022010 41 42 43 44 45 41 H 0.000000 42 H 6.299833 0.000000 43 H 10.518344 7.619650 0.000000 44 H 5.998674 4.171248 9.319716 0.000000 45 H 11.716311 9.160424 2.246784 10.044617 0.000000 46 H 8.627353 8.121582 4.807483 7.606750 4.298461 47 H 13.297510 11.073945 4.692850 11.239951 2.446619 48 H 10.691383 10.250003 6.346740 9.139534 4.954662 46 47 48 46 H 0.000000 47 H 4.953820 0.000000 48 H 2.470812 4.303719 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): 0.2702658 0.0616084 0.0587151 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 3073.4258593293 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.20D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000112 0.000161 0.000170 Rot= 1.000000 0.000138 0.000004 -0.000016 Ang= 0.02 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= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1356 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1294 576. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258628 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.000008926 0.000016948 -0.000008261 2 9 -0.000002046 -0.000001580 -0.000012324 3 9 -0.000022243 0.000001516 -0.000004332 4 8 -0.000022624 -0.000018647 -0.000015768 5 7 0.000015271 0.000017916 0.000036854 6 7 0.000024749 -0.000010902 0.000002724 7 7 -0.000034354 -0.000001050 -0.000013285 8 7 0.000024998 -0.000059232 -0.000036022 9 7 -0.000119055 -0.000041203 0.000057399 10 6 0.000027209 -0.000025951 0.000004126 11 6 0.000002384 0.000006655 0.000003410 12 6 -0.000022468 -0.000003978 -0.000007190 13 6 0.000020998 0.000016018 -0.000000920 14 6 -0.000014486 0.000005648 0.000016401 15 6 -0.000004488 -0.000002981 0.000001675 16 6 -0.000005211 -0.000007783 0.000011472 17 6 0.000016609 0.000004189 0.000009170 18 6 -0.000042342 0.000041246 -0.000014609 19 6 -0.000003295 0.000004431 -0.000003896 20 6 -0.000017479 -0.000009418 0.000013450 21 6 -0.000008359 0.000006395 0.000007649 22 6 0.000012147 -0.000020248 0.000023281 23 6 0.000034093 -0.000001946 -0.000007927 24 6 0.000005930 -0.000012371 -0.000001578 25 6 0.000012240 0.000056075 0.000014197 26 6 0.000043556 -0.000020966 -0.000003303 27 6 -0.000010260 0.000006501 0.000028758 28 6 -0.000017503 -0.000000731 -0.000006144 29 6 -0.000009387 -0.000002238 0.000004538 30 6 -0.000002180 -0.000003803 0.000010312 31 6 0.000130541 0.000050909 -0.000064955 32 1 -0.000005590 -0.000013919 -0.000007537 33 1 0.000003628 0.000003691 0.000006016 34 1 -0.000006042 -0.000002948 -0.000002154 35 1 -0.000002106 0.000002112 -0.000000829 36 1 -0.000002804 0.000000598 -0.000003794 37 1 0.000007960 -0.000000091 -0.000010858 38 1 0.000003246 0.000012043 -0.000003258 39 1 -0.000004005 -0.000001074 -0.000003876 40 1 0.000003088 -0.000001149 -0.000000117 41 1 0.000003011 0.000002922 0.000002174 42 1 -0.000000086 -0.000006939 0.000004564 43 1 0.000009599 -0.000018717 0.000006674 44 1 -0.000002579 0.000004101 0.000002393 45 1 -0.000017446 0.000025804 -0.000015916 46 1 -0.000000462 0.000000093 -0.000013219 47 1 0.000003464 0.000004274 -0.000006232 48 1 0.000003105 -0.000000217 0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130541 RMS 0.000022958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138599 RMS 0.000014011 Search for a local minimum. Step number 40 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 27 36 37 38 39 40 DE= -7.57D-07 DEPred=-7.55D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.18D-02 DXMaxT set to 1.33D-01 ITU= 0 1 1 -1 0 -1 0 1 1 1 1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00013 0.00148 0.00167 0.00400 0.00547 Eigenvalues --- 0.00767 0.00874 0.01181 0.01471 0.01485 Eigenvalues --- 0.01596 0.01759 0.01848 0.01956 0.01999 Eigenvalues --- 0.02045 0.02098 0.02116 0.02139 0.02153 Eigenvalues --- 0.02163 0.02176 0.02186 0.02209 0.02228 Eigenvalues --- 0.02244 0.02280 0.02284 0.02325 0.02400 Eigenvalues --- 0.02448 0.02487 0.02870 0.03688 0.03833 Eigenvalues --- 0.04527 0.04750 0.05151 0.05472 0.05579 Eigenvalues --- 0.05643 0.05808 0.05947 0.06283 0.06845 Eigenvalues --- 0.07917 0.08512 0.09331 0.09417 0.11724 Eigenvalues --- 0.13154 0.13949 0.14946 0.15479 0.15979 Eigenvalues --- 0.15990 0.15998 0.16006 0.16014 0.16032 Eigenvalues --- 0.16066 0.16078 0.16215 0.16543 0.17628 Eigenvalues --- 0.18178 0.19178 0.19514 0.19880 0.20829 Eigenvalues --- 0.22107 0.22364 0.22606 0.23417 0.23644 Eigenvalues --- 0.24062 0.24232 0.24609 0.24932 0.25015 Eigenvalues --- 0.25134 0.25471 0.25900 0.26197 0.26700 Eigenvalues --- 0.27326 0.28022 0.28774 0.30784 0.31012 Eigenvalues --- 0.31619 0.31992 0.32662 0.33672 0.34569 Eigenvalues --- 0.34679 0.34857 0.34958 0.35203 0.35464 Eigenvalues --- 0.35583 0.35619 0.35636 0.35675 0.35717 Eigenvalues --- 0.35796 0.35955 0.36083 0.36160 0.36288 Eigenvalues --- 0.36735 0.38538 0.40452 0.41346 0.41857 Eigenvalues --- 0.42433 0.42990 0.43849 0.45045 0.45400 Eigenvalues --- 0.46177 0.46370 0.46862 0.47170 0.47544 Eigenvalues --- 0.47845 0.48353 0.49402 0.49996 0.50538 Eigenvalues --- 0.51695 0.53082 0.53651 0.54928 0.61681 Eigenvalues --- 0.63167 0.64752 1.43660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 RFO step: Lambda=-3.11934670D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.97982 -2.00000 2.52236 -0.50218 0.00000 Iteration 1 RMS(Cart)= 0.00468164 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33162 0.00000 -0.00000 0.00008 0.00008 3.33170 R2 3.25398 0.00002 0.00000 -0.00009 -0.00009 3.25390 R3 2.58000 -0.00001 -0.00000 -0.00001 -0.00002 2.57999 R4 2.56282 0.00002 -0.00000 -0.00001 -0.00001 2.56281 R5 2.68030 0.00000 0.00000 -0.00004 -0.00004 2.68026 R6 1.84153 0.00001 -0.00000 0.00000 0.00000 1.84153 R7 2.57196 0.00003 0.00000 0.00003 0.00003 2.57200 R8 2.75814 0.00001 -0.00000 0.00004 0.00003 2.75817 R9 2.54297 -0.00002 0.00000 -0.00001 -0.00000 2.54297 R10 2.45092 -0.00001 0.00000 -0.00004 -0.00004 2.45088 R11 2.61359 -0.00002 -0.00000 0.00000 -0.00000 2.61359 R12 2.50194 0.00000 0.00000 0.00000 0.00000 2.50195 R13 2.50540 -0.00001 -0.00000 0.00001 0.00001 2.50541 R14 2.56619 -0.00002 -0.00000 -0.00000 -0.00001 2.56618 R15 2.18628 -0.00014 -0.00000 -0.00004 -0.00004 2.18623 R16 2.97182 -0.00001 0.00000 -0.00013 -0.00013 2.97169 R17 2.93634 0.00001 -0.00000 0.00000 0.00000 2.93634 R18 2.91753 -0.00002 0.00000 -0.00011 -0.00011 2.91742 R19 2.90852 -0.00001 -0.00000 -0.00010 -0.00010 2.90842 R20 2.85772 0.00000 0.00000 -0.00003 -0.00003 2.85770 R21 2.06230 0.00000 -0.00000 -0.00002 -0.00002 2.06229 R22 2.06027 0.00001 -0.00000 0.00000 0.00000 2.06028 R23 2.05536 0.00000 -0.00000 0.00001 0.00001 2.05538 R24 2.63717 0.00001 0.00000 -0.00005 -0.00005 2.63713 R25 2.64402 -0.00001 -0.00000 0.00000 -0.00000 2.64401 R26 2.05813 -0.00000 -0.00000 -0.00001 -0.00001 2.05812 R27 2.06245 0.00000 -0.00000 0.00001 0.00001 2.06246 R28 2.06350 0.00000 -0.00000 0.00002 0.00002 2.06352 R29 2.61736 -0.00000 -0.00000 -0.00000 -0.00001 2.61736 R30 2.63231 0.00000 0.00000 -0.00001 -0.00001 2.63231 R31 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R32 2.59420 0.00003 0.00000 0.00002 0.00002 2.59422 R33 2.78572 0.00001 0.00001 -0.00005 -0.00005 2.78567 R34 2.61686 -0.00000 0.00000 -0.00000 0.00000 2.61686 R35 2.04418 -0.00000 0.00000 -0.00000 -0.00000 2.04418 R36 2.61512 -0.00002 -0.00000 0.00001 0.00001 2.61512 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03888 0.00000 -0.00000 0.00001 0.00001 2.03889 R39 2.03722 0.00001 -0.00000 -0.00007 -0.00007 2.03715 R40 2.65608 0.00001 0.00000 0.00004 0.00004 2.65611 R41 2.65427 -0.00001 0.00000 -0.00005 -0.00005 2.65421 R42 2.03950 0.00000 -0.00000 0.00001 0.00001 2.03951 R43 2.61842 -0.00001 -0.00000 -0.00002 -0.00002 2.61840 R44 2.04595 -0.00002 -0.00000 -0.00003 -0.00003 2.04591 R45 2.62155 -0.00000 -0.00000 0.00002 0.00002 2.62158 R46 2.04363 0.00001 -0.00000 -0.00000 -0.00000 2.04363 R47 2.65387 -0.00001 0.00000 0.00001 0.00001 2.65389 R48 2.04608 -0.00000 -0.00000 -0.00002 -0.00002 2.04605 R49 2.65058 -0.00000 -0.00000 -0.00002 -0.00002 2.65056 R50 2.04633 -0.00000 0.00000 -0.00004 -0.00004 2.04628 R51 2.69896 0.00002 -0.00000 -0.00004 -0.00004 2.69892 A1 1.55857 0.00001 0.00000 -0.00003 -0.00003 1.55854 A2 1.88942 0.00001 -0.00000 -0.00010 -0.00010 1.88932 A3 2.10529 0.00002 -0.00000 0.00012 0.00012 2.10540 A4 1.90552 -0.00001 0.00000 -0.00001 -0.00001 1.90551 A5 2.27237 -0.00002 0.00001 -0.00011 -0.00011 2.27227 A6 1.96609 0.00001 0.00000 0.00003 0.00003 1.96612 A7 1.79767 0.00001 -0.00000 0.00009 0.00009 1.79776 A8 1.79835 0.00004 0.00000 0.00014 0.00015 1.79850 A9 1.87098 -0.00000 -0.00000 0.00011 0.00011 1.87109 A10 1.90229 0.00002 -0.00001 0.00012 0.00011 1.90240 A11 1.92568 -0.00001 -0.00000 -0.00004 -0.00004 1.92564 A12 1.92193 -0.00000 0.00001 -0.00011 -0.00011 1.92182 A13 1.90789 0.00001 0.00000 0.00001 0.00001 1.90790 A14 1.93406 -0.00001 0.00001 -0.00008 -0.00007 1.93399 A15 1.94937 -0.00002 -0.00000 0.00008 0.00008 1.94945 A16 1.98211 -0.00001 -0.00000 -0.00008 -0.00008 1.98203 A17 1.85341 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-3.11963 D61 1.05448 -0.00000 0.00002 -0.00015 -0.00013 1.05435 D62 -1.02788 -0.00001 0.00002 -0.00015 -0.00013 -1.02800 D63 1.92216 0.00001 -0.00001 -0.00085 -0.00086 1.92131 D64 -1.26007 0.00001 -0.00000 -0.00008 -0.00009 -1.26015 D65 -2.15996 -0.00001 -0.00001 -0.00080 -0.00081 -2.16076 D66 0.94100 -0.00001 -0.00001 -0.00003 -0.00004 0.94096 D67 -0.11386 -0.00001 -0.00001 -0.00080 -0.00080 -0.11467 D68 2.98709 -0.00000 -0.00000 -0.00003 -0.00004 2.98706 D69 0.00739 -0.00000 0.00001 0.00005 0.00005 0.00745 D70 -3.13492 -0.00000 0.00000 -0.00008 -0.00007 -3.13499 D71 3.13907 -0.00000 0.00000 -0.00002 -0.00002 3.13905 D72 -0.00325 -0.00000 0.00000 -0.00015 -0.00015 -0.00340 D73 3.13497 -0.00000 -0.00000 0.00006 0.00006 3.13503 D74 0.00252 -0.00000 -0.00000 0.00012 0.00012 0.00264 D75 0.00304 0.00000 0.00000 0.00013 0.00013 0.00317 D76 -3.12942 0.00000 0.00000 0.00019 0.00019 -3.12923 D77 -3.14079 0.00000 0.00000 -0.00001 -0.00001 -3.14080 D78 0.00140 0.00000 0.00000 -0.00003 -0.00003 0.00137 D79 0.00150 0.00000 -0.00000 0.00011 0.00011 0.00161 D80 -3.13949 0.00000 0.00000 0.00009 0.00009 -3.13940 D81 -0.00117 -0.00000 -0.00000 -0.00008 -0.00008 -0.00125 D82 -3.14040 -0.00000 -0.00000 -0.00006 -0.00006 -3.14046 D83 3.13119 -0.00000 -0.00000 -0.00014 -0.00014 3.13105 D84 -0.00805 -0.00000 -0.00000 -0.00011 -0.00012 -0.00816 D85 0.00043 -0.00001 0.00001 -0.00043 -0.00042 0.00001 D86 3.13893 -0.00001 -0.00001 -0.00051 -0.00052 3.13841 D87 -3.13962 -0.00000 -0.00000 0.00035 0.00035 -3.13926 D88 -0.00112 -0.00000 -0.00002 0.00027 0.00025 -0.00087 D89 -3.11598 -0.00000 0.00003 -0.00708 -0.00706 -3.12304 D90 0.02603 -0.00000 0.00003 -0.00718 -0.00715 0.01889 D91 0.02400 -0.00002 0.00003 -0.00790 -0.00787 0.01613 D92 -3.11717 -0.00001 0.00004 -0.00799 -0.00796 -3.12513 D93 -3.14154 0.00000 0.00000 0.00008 0.00008 -3.14146 D94 0.00062 -0.00000 -0.00000 -0.00005 -0.00005 0.00057 D95 -0.00056 0.00000 0.00000 0.00010 0.00010 -0.00046 D96 -3.14158 -0.00000 -0.00000 -0.00003 -0.00003 3.14157 D97 3.14140 -0.00000 0.00000 -0.00010 -0.00010 3.14130 D98 -0.00077 0.00000 0.00000 0.00004 0.00004 -0.00073 D99 -0.00252 -0.00000 -0.00000 -0.00012 -0.00012 -0.00264 D100 3.13850 0.00000 0.00000 0.00001 0.00002 3.13851 D101 -3.14092 0.00000 0.00000 -0.00053 -0.00053 -3.14145 D102 0.00319 -0.00001 -0.00000 -0.00105 -0.00105 0.00214 D103 0.00025 -0.00000 -0.00000 -0.00044 -0.00044 -0.00019 D104 -3.13882 -0.00001 -0.00001 -0.00096 -0.00097 -3.13978 D105 3.14114 0.00000 -0.00000 0.00053 0.00053 -3.14151 D106 -0.00023 -0.00000 -0.00000 0.00040 0.00039 0.00016 D107 -0.00004 0.00000 0.00000 0.00045 0.00045 0.00040 D108 -3.14141 -0.00000 -0.00000 0.00031 0.00031 -3.14110 D109 -0.00021 -0.00000 -0.00000 0.00016 0.00016 -0.00005 D110 -3.14087 -0.00000 -0.00000 -0.00007 -0.00007 -3.14094 D111 3.13891 0.00001 0.00001 0.00067 0.00067 3.13958 D112 -0.00176 0.00001 0.00001 0.00044 0.00044 -0.00131 D113 -0.00021 -0.00000 -0.00000 -0.00016 -0.00016 -0.00038 D114 -3.14120 -0.00000 0.00000 -0.00034 -0.00034 -3.14154 D115 3.14115 0.00000 0.00000 -0.00003 -0.00002 3.14113 D116 0.00016 0.00000 0.00000 -0.00020 -0.00019 -0.00003 D117 -0.00005 0.00000 0.00000 0.00013 0.00013 0.00008 D118 3.14105 0.00000 0.00000 -0.00002 -0.00002 3.14103 D119 3.14062 0.00000 0.00000 0.00036 0.00036 3.14098 D120 -0.00147 0.00000 0.00000 0.00021 0.00021 -0.00126 D121 0.00026 0.00000 -0.00000 -0.00013 -0.00013 0.00013 D122 -3.14084 0.00000 -0.00000 0.00002 0.00002 -3.14081 D123 3.14125 0.00000 -0.00000 0.00004 0.00004 3.14129 D124 0.00016 0.00000 -0.00000 0.00020 0.00019 0.00035 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.031106 0.001800 NO RMS Displacement 0.004682 0.001200 NO Predicted change in Energy=-3.178192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748293 -1.728606 2.539640 2 9 0 -3.575724 -1.148515 1.749019 3 9 0 -7.064336 -1.188138 -1.388336 4 8 0 -0.922233 0.305444 -1.307971 5 7 0 -2.136461 2.074951 0.723746 6 7 0 1.560581 -1.014198 0.210055 7 7 0 -1.827784 2.809001 -0.380031 8 7 0 -3.449191 3.829903 0.808104 9 7 0 8.714125 0.917082 -1.615024 10 6 0 -1.587833 -0.201787 -0.162822 11 6 0 -0.888359 -1.557343 0.219431 12 6 0 -1.444695 0.819633 0.999350 13 6 0 -3.075306 -0.466480 -0.480278 14 6 0 -0.810441 -2.515982 -0.982099 15 6 0 0.482497 -1.378426 0.832272 16 6 0 -3.991106 -0.924338 0.467940 17 6 0 -3.580224 -0.265010 -1.769501 18 6 0 2.666304 -0.972957 1.039817 19 6 0 -5.326712 -1.174324 0.199587 20 6 0 -4.914287 -0.500866 -2.093499 21 6 0 -3.104951 2.702855 1.415570 22 6 0 2.411498 -1.329752 2.340723 23 6 0 -5.761191 -0.951975 -1.096336 24 6 0 3.970813 -0.569982 0.484045 25 6 0 -2.644048 3.847097 -0.285293 26 6 0 5.129630 -0.532707 1.278613 27 6 0 4.075909 -0.211208 -0.869837 28 6 0 6.350184 -0.151998 0.744580 29 6 0 5.292725 0.171330 -1.415333 30 6 0 6.441244 0.204008 -0.610868 31 6 0 7.696852 0.597812 -1.165968 32 1 0 -1.516121 -2.018733 0.983631 33 1 0 -0.386457 1.040203 1.141227 34 1 0 -1.850719 0.424564 1.927824 35 1 0 -0.173309 -2.104640 -1.763780 36 1 0 -1.803680 -2.697714 -1.396364 37 1 0 -0.394404 -3.473435 -0.661807 38 1 0 -1.093733 1.263242 -1.361391 39 1 0 -2.900856 0.078334 -2.537425 40 1 0 -5.995176 -1.527053 0.973465 41 1 0 -5.287835 -0.340651 -3.096518 42 1 0 -3.516116 2.315740 2.334910 43 1 0 3.089182 -1.383628 3.177357 44 1 0 -2.653040 4.634049 -1.023824 45 1 0 5.085499 -0.804408 2.325686 46 1 0 3.190490 -0.235880 -1.490275 47 1 0 7.233938 -0.128972 1.369674 48 1 0 5.358165 0.445271 -2.460911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433815 0.000000 3 F 8.761180 4.692012 0.000000 4 O 4.661772 4.301186 6.321604 0.000000 5 N 5.107477 3.676058 6.276352 2.955229 0.000000 6 N 2.568493 5.363589 8.773499 3.195343 4.845084 7 N 5.979174 4.821834 6.664478 2.819379 1.361041 8 N 7.177333 5.068134 6.563106 4.825464 2.193224 9 N 9.365648 12.908287 15.919899 9.660630 11.160006 10 C 3.884837 2.916015 5.697969 1.418334 2.504103 11 C 2.844527 3.119089 6.392489 2.409165 3.873713 12 C 3.698001 2.996148 6.427485 2.420968 1.459562 13 C 5.033168 2.384399 4.154241 2.432420 2.964790 14 C 3.930936 4.120166 6.406200 2.842381 5.073943 15 C 1.763060 4.166827 7.869053 3.064200 4.335497 16 C 5.234567 1.365270 3.600013 3.752893 3.535659 17 C 6.280674 3.627752 3.624429 2.757417 3.711624 18 C 2.549360 6.284640 10.031330 4.474820 5.697034 19 C 6.533664 2.338239 2.353939 4.884862 4.583692 20 C 7.418769 4.120212 2.364806 4.147733 4.721019 21 C 5.979035 3.894338 6.219200 4.234325 1.345680 22 C 1.721889 6.019119 10.184172 5.205823 5.906823 23 C 7.496457 3.593179 1.356180 5.004139 5.060993 24 C 3.994060 7.673662 11.209926 5.283899 6.659724 25 C 7.111729 5.473809 6.790378 4.068639 2.101501 26 C 4.713435 8.739777 12.499401 6.634603 7.739757 27 C 5.000006 8.141527 11.195012 5.043839 6.808787 28 C 6.090083 10.026246 13.622491 7.570355 8.773989 29 C 6.316916 9.508129 12.431647 6.217332 7.961924 30 C 6.787517 10.379694 13.599383 7.397097 8.880239 31 C 8.211347 11.773606 14.870499 8.625211 10.121611 32 H 2.762772 2.363274 6.090879 3.317520 4.148567 33 H 3.302956 3.915524 7.480526 2.612565 2.075454 34 H 3.430062 2.341408 6.385885 3.368478 2.062820 35 H 4.417032 4.983008 6.961838 2.564596 5.245067 36 H 4.789976 3.928561 5.472968 3.131089 5.232967 37 H 3.820922 4.619322 7.087906 3.869890 5.978219 38 H 5.249977 4.653118 6.454308 0.974497 2.468592 39 H 6.508295 4.509347 4.500992 2.340531 3.899489 40 H 6.925887 2.568759 2.614587 5.856427 5.284550 41 H 8.374219 5.202230 2.606162 4.761808 5.510055 42 H 5.880802 3.513956 6.223310 4.903071 2.134778 43 H 2.450603 6.820294 11.134528 6.250007 6.729735 44 H 8.046783 6.479048 7.313704 4.670467 3.141630 45 H 4.439737 8.687217 12.710613 7.108310 7.938112 46 H 4.942951 7.556957 10.299449 4.152199 6.214358 47 H 6.781684 10.864262 14.600312 8.595442 9.647740 48 H 7.140180 10.003902 12.575253 6.386879 8.304657 6 7 8 9 10 6 N 0.000000 7 N 5.142574 0.000000 8 N 6.994340 2.254521 0.000000 9 N 7.631117 10.781300 12.739794 0.000000 10 C 3.272852 3.028135 4.545533 10.463800 0.000000 11 C 2.508466 4.506311 5.993899 10.084429 1.572550 12 C 3.607991 2.450925 3.621644 10.490284 1.553844 13 C 4.718898 3.506442 4.500959 11.924453 1.543832 14 C 3.049316 5.454623 7.101977 10.144155 2.575083 15 C 1.296950 4.933723 6.525753 8.889225 2.580883 16 C 5.558399 4.397367 4.797103 13.005863 2.587597 17 C 5.559478 3.801476 4.840406 12.352013 2.560281 18 C 1.383051 6.042847 7.779488 6.869976 4.487619 19 C 6.889161 5.333416 5.379374 14.311251 3.880255 20 C 6.891573 4.839183 5.414921 13.710330 3.857753 21 C 6.085797 2.206038 1.325803 12.331425 3.637294 22 C 2.315898 6.519455 7.957301 7.772986 4.851257 23 C 7.437666 5.489055 5.642569 14.604698 4.341791 24 C 2.466094 6.766675 8.632524 5.395967 5.608258 25 C 6.446430 1.323973 1.357965 11.805137 4.186173 26 C 3.756563 7.894538 9.635866 4.829454 6.878340 27 C 2.852690 6.649449 8.704780 4.831292 5.707709 28 C 4.895856 8.769917 10.577681 3.506976 7.989867 29 C 4.239843 7.663603 9.733957 3.507421 7.003576 30 C 5.096942 8.672722 10.629267 2.585109 8.051801 31 C 6.491983 9.809473 11.771901 1.156905 9.372889 32 H 3.327703 5.026303 6.162314 10.955818 2.149602 33 H 2.979698 2.742316 4.156169 9.509609 2.164807 34 H 4.081389 3.318472 3.924948 11.153936 2.198232 35 H 2.844549 5.366183 7.250158 9.388259 2.860908 36 H 4.090606 5.599770 7.083584 11.123794 2.792466 37 H 3.260361 6.450037 8.051777 10.156306 3.518087 38 H 3.834261 1.972630 4.103978 9.817242 1.956275 39 H 5.352260 3.641754 5.056432 11.681699 2.727863 40 H 7.611522 6.164452 5.933495 15.133989 4.740480 41 H 7.634650 5.410320 6.001684 14.136180 4.723968 42 H 6.432445 3.234915 2.151350 12.928149 4.036692 43 H 3.358271 7.376294 8.691640 7.739520 5.867540 44 H 7.154002 2.103882 2.153246 11.974047 5.026062 45 H 4.116425 8.256580 9.829589 5.626691 7.147670 46 H 2.480626 5.973862 8.117790 5.644061 4.959402 47 H 5.857929 9.685451 11.406898 3.491934 8.954189 48 H 4.866802 7.845709 9.985576 3.492935 7.344848 11 12 13 14 15 11 C 0.000000 12 C 2.562772 0.000000 13 C 2.542108 2.549957 0.000000 14 C 1.539069 3.931252 3.095464 0.000000 15 C 1.512228 2.928045 3.900307 2.501532 0.000000 16 C 3.176396 3.131780 1.395507 3.840908 4.511325 17 C 3.587772 3.661075 1.399152 3.654938 4.951224 18 C 3.694614 4.485011 5.960981 4.307763 2.230805 19 C 4.454893 4.436839 2.456031 4.857276 5.847124 20 C 4.761710 4.831926 2.446531 4.705046 6.201252 21 C 4.949072 2.544841 3.693211 6.184646 5.465059 22 C 3.929470 4.614040 6.229632 4.777989 2.449253 23 C 5.083523 5.114942 2.798073 5.193178 6.548666 24 C 4.965527 5.614650 7.112554 5.366273 3.597665 25 C 5.704837 3.500613 4.339464 6.658560 6.191149 26 C 6.195800 6.717779 8.391607 6.657976 4.744503 27 C 5.257618 5.918915 7.166366 5.403796 4.143934 28 C 7.392380 7.859333 9.509945 7.735916 5.995129 29 C 6.623184 7.186363 8.444233 6.682662 5.530982 30 C 7.583854 8.072164 9.541035 7.753908 6.331936 31 C 8.959346 9.397110 10.846303 9.061101 7.742441 32 H 1.091315 2.839308 2.642646 2.146937 2.104133 33 H 2.801582 1.090251 3.482713 4.163500 2.588494 34 H 2.787957 1.087658 2.844737 4.265752 3.145617 35 H 2.178062 4.219322 3.571069 1.089112 2.774338 36 H 2.179232 4.270837 2.726655 1.091406 3.454554 37 H 2.166097 4.721545 4.032613 1.091966 2.718508 38 H 3.239889 2.427562 2.773974 3.808760 3.778236 39 H 3.784949 3.895986 2.135207 3.676866 4.992402 40 H 5.162273 5.120008 3.429843 5.628827 6.480916 41 H 5.641918 5.735165 3.428677 5.408316 7.057556 42 H 5.136257 2.883200 3.982505 6.455135 5.647450 43 H 4.959873 5.491277 7.226367 5.812948 3.506318 44 H 6.556914 4.483648 5.146761 7.383756 7.030402 45 H 6.378887 6.858579 8.636340 6.973739 4.873131 46 H 4.615883 5.366310 6.350864 4.632986 3.746046 47 H 8.326765 8.738173 10.479349 8.714395 6.887082 48 H 7.086167 7.641496 8.710777 7.000543 6.159794 16 17 18 19 20 16 C 0.000000 17 C 2.368476 0.000000 18 C 6.682104 6.885679 0.000000 19 C 1.385045 2.784668 8.039579 0.000000 20 C 2.755460 1.392956 8.216198 2.425259 0.000000 21 C 3.852247 4.379359 6.852748 4.631128 5.084397 22 C 6.683189 7.343593 1.372802 8.030474 8.603285 23 C 2.362398 2.383629 8.694036 1.384784 1.383864 24 C 7.969817 7.886041 1.474116 9.321487 9.251677 25 C 5.014830 4.470875 7.293057 5.713708 5.227655 26 C 9.165064 9.231697 2.513727 10.531432 10.594925 27 C 8.208224 7.709000 2.492796 9.512126 9.077714 28 C 10.373781 10.244335 3.785778 11.734226 11.621735 29 C 9.536075 8.890729 3.772963 10.825488 10.251578 30 C 10.548503 10.099121 4.284879 11.876086 11.473585 31 C 11.899368 11.326128 5.713075 13.214326 12.692842 32 H 2.754848 3.862098 4.311552 3.980999 4.829098 33 H 4.160076 4.513986 3.658203 5.495174 5.774045 34 H 2.920968 4.139675 4.810937 4.198305 5.139349 35 H 4.577036 3.871865 4.147802 5.592661 5.015743 36 H 3.377177 3.035356 5.374991 4.156865 3.871436 37 H 4.550878 4.655150 4.303004 5.509589 5.596003 38 H 4.065308 2.946990 4.990418 5.128010 4.271381 39 H 3.350555 1.081266 6.700383 3.865898 2.141600 40 H 2.152932 3.866342 8.679439 1.081734 3.409933 41 H 3.837650 2.163939 8.987625 3.400123 1.082245 42 H 3.769522 4.848770 7.121454 4.474193 5.431294 43 H 7.594891 8.378765 2.217330 8.929625 9.623758 44 H 5.908591 5.041477 7.999535 6.510181 5.711812 45 H 9.265547 9.599805 2.744881 10.633497 10.936958 46 H 7.475554 6.776533 2.686898 8.733787 8.131514 47 H 11.289258 11.261396 4.656651 12.658270 12.637692 48 H 9.892567 8.993184 4.638167 11.129597 10.322473 21 22 23 24 25 21 C 0.000000 22 C 6.895581 0.000000 23 C 5.169436 8.874060 0.000000 24 C 7.851473 2.540860 9.866885 0.000000 25 C 2.101109 7.697680 5.779746 7.991174 0.000000 26 C 8.848499 3.025161 11.154647 1.405555 9.058618 27 C 8.079579 3.785380 9.867552 1.404550 7.872062 28 C 9.899494 4.409992 12.276577 2.429814 9.896950 29 C 9.216484 4.966153 11.115423 2.429945 8.819332 30 C 10.073754 5.225243 12.266679 2.810858 9.793908 31 C 11.303738 6.629280 13.547163 4.239063 10.875094 32 H 5.000434 4.212195 4.846118 5.696921 6.106582 33 H 3.198419 3.857983 6.153311 4.691523 3.874317 34 H 2.650681 4.627592 5.131490 6.079791 4.152227 35 H 6.466436 4.912090 5.744436 4.957987 6.611629 36 H 6.226269 5.796971 4.335841 6.434901 6.691431 37 H 7.057557 4.635046 5.945501 5.366389 7.667649 38 H 3.718735 5.719783 5.173258 5.693503 3.199651 39 H 4.749309 7.348479 3.364490 7.534549 4.397910 40 H 5.142079 8.519419 2.160911 10.023795 6.457245 41 H 5.864031 9.477428 2.144415 9.929531 5.694719 42 H 1.078936 6.958898 5.243259 8.234513 3.157693 43 H 7.626960 1.078014 9.837677 2.948428 8.498257 44 H 3.143943 8.516845 6.392928 8.557514 1.079260 45 H 8.956152 2.725159 11.374651 2.165438 9.391464 46 H 7.530782 4.059548 8.988914 2.149061 7.222501 47 H 10.719794 5.063669 13.252620 3.409812 10.776022 48 H 9.578524 5.906712 11.289573 3.410022 8.963322 26 27 28 29 30 26 C 0.000000 27 C 2.414441 0.000000 28 C 1.385599 2.789655 0.000000 29 C 2.789196 1.387278 2.426518 0.000000 30 C 2.415206 2.415425 1.404376 1.402615 0.000000 31 C 3.720844 3.722020 2.454776 2.454363 1.428205 32 H 6.816252 6.162248 8.088300 7.543990 8.414432 33 H 5.737607 5.052041 6.852810 6.288406 7.098349 34 H 7.075530 6.584530 8.305860 7.891110 8.674691 35 H 6.312550 4.737096 7.256765 5.931187 7.100097 36 H 7.740385 6.405429 8.806238 7.654459 8.775863 37 H 6.551951 5.537969 7.648486 6.796731 7.762233 38 H 6.994663 5.398225 7.864473 6.479354 7.645989 39 H 8.912027 7.179132 9.818673 8.270580 9.539510 40 H 11.173323 10.322595 12.423811 11.662228 12.655878 41 H 11.300541 9.625724 12.256962 10.725519 12.001933 42 H 9.163970 8.619439 10.293822 9.811142 10.596511 43 H 2.914228 4.327584 4.250818 5.326003 5.301656 44 H 9.621151 8.293310 10.348505 9.121640 10.124318 45 H 1.082650 3.403311 2.127196 3.871722 3.387964 46 H 3.393392 1.081443 3.871082 2.142621 3.396213 47 H 2.144623 3.872379 1.082725 3.408043 2.159117 48 H 3.872042 2.146313 3.408226 1.082847 2.157296 31 32 33 34 35 31 C 0.000000 32 H 9.815598 0.000000 33 H 8.417764 3.264670 0.000000 34 H 10.037813 2.640674 1.772515 0.000000 35 H 8.342665 3.059215 4.286553 4.778966 0.000000 36 H 10.058513 2.491602 4.734968 4.560818 1.773371 37 H 9.071805 2.466146 4.860445 4.901167 1.771109 38 H 8.817901 4.055725 2.610188 3.477836 3.514503 39 H 10.698699 4.325855 4.558495 4.600120 3.578186 40 H 14.020123 4.505972 6.170630 4.679330 6.459122 41 H 13.160920 5.804257 6.624859 6.135416 5.571913 42 H 11.871735 4.961208 3.584221 2.552608 6.892995 43 H 6.634848 5.140488 4.701154 5.406804 5.964775 44 H 11.109981 7.041447 4.768708 5.203432 7.218485 45 H 4.580070 6.845223 5.894729 7.055479 6.787444 46 H 4.594291 5.608116 4.620362 6.126449 3.857747 47 H 2.678056 8.960121 7.712949 9.118604 8.281854 48 H 2.677611 8.074156 6.806617 8.439754 6.130681 36 37 38 39 40 36 H 0.000000 37 H 1.768439 0.000000 38 H 4.024230 4.838862 0.000000 39 H 3.195662 4.734480 2.460235 0.000000 40 H 4.955317 6.150704 6.104215 4.947568 0.000000 41 H 4.537136 6.299826 4.813899 2.487128 4.297981 42 H 6.479935 7.227721 4.542943 5.396682 4.771407 43 H 6.825383 5.589441 6.715873 8.406939 9.348972 44 H 7.390193 8.424001 3.729306 4.806967 7.288224 45 H 8.055995 6.788089 7.486830 9.392068 11.186245 46 H 5.568769 4.900978 4.540766 6.188679 9.597583 47 H 9.794282 8.573445 8.873956 10.863814 13.308684 48 H 7.893266 7.189234 6.595834 8.267522 12.024282 41 42 43 44 45 41 H 0.000000 42 H 6.300462 0.000000 43 H 10.517782 7.617415 0.000000 44 H 5.998821 4.171398 9.318556 0.000000 45 H 11.714154 9.150037 2.246357 10.033993 0.000000 46 H 8.629773 8.131505 4.807741 7.621065 4.298353 47 H 13.296108 11.066706 4.692641 11.232433 2.446623 48 H 10.693876 10.259212 6.346907 9.153714 4.954549 46 47 48 46 H 0.000000 47 H 4.953807 0.000000 48 H 2.470813 4.303679 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): 0.2703082 0.0615956 0.0587188 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 3073.4363572263 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.23D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000013 -0.000103 0.000013 Rot= 1.000000 -0.000137 -0.000013 0.000028 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2538 2075. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 723. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258654 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014448 -0.000004523 -0.000032845 2 9 -0.000003154 -0.000009201 -0.000002117 3 9 -0.000020191 -0.000003389 -0.000004139 4 8 -0.000009532 0.000004159 -0.000005777 5 7 -0.000012462 0.000011357 0.000007359 6 7 0.000026356 -0.000011490 -0.000019340 7 7 0.000059664 0.000001633 0.000011147 8 7 0.000022801 0.000008005 0.000024823 9 7 -0.000071577 -0.000028873 0.000033742 10 6 0.000014685 -0.000004220 0.000023694 11 6 0.000023622 -0.000004857 -0.000010110 12 6 -0.000009616 0.000010909 -0.000015626 13 6 0.000006348 0.000005929 -0.000035826 14 6 -0.000017002 -0.000014812 0.000000020 15 6 -0.000026806 0.000021875 0.000049225 16 6 -0.000011015 0.000002759 0.000022057 17 6 0.000003412 0.000001600 -0.000005209 18 6 -0.000051692 0.000002250 -0.000003088 19 6 -0.000013115 -0.000006502 -0.000003186 20 6 -0.000025598 -0.000016555 0.000009269 21 6 -0.000007126 0.000015504 -0.000043286 22 6 0.000008677 0.000017269 0.000029502 23 6 0.000046543 0.000015121 -0.000001604 24 6 0.000041242 0.000001332 0.000012662 25 6 -0.000049710 -0.000052310 0.000017358 26 6 0.000029497 -0.000022812 0.000001308 27 6 -0.000020731 0.000005086 0.000012229 28 6 -0.000028130 -0.000000310 -0.000017190 29 6 -0.000018456 -0.000011856 0.000012819 30 6 -0.000014897 -0.000007606 0.000017045 31 6 0.000097711 0.000042325 -0.000042279 32 1 0.000005139 -0.000018437 0.000006499 33 1 0.000005220 0.000002086 -0.000004211 34 1 -0.000013027 0.000012728 -0.000005626 35 1 -0.000001716 0.000008812 -0.000002623 36 1 0.000002974 -0.000002072 -0.000004659 37 1 0.000002025 0.000001089 -0.000014497 38 1 0.000003770 0.000006683 -0.000013667 39 1 0.000003341 0.000005860 0.000007507 40 1 0.000001341 -0.000001272 -0.000000218 41 1 0.000001322 0.000001983 0.000000612 42 1 -0.000002639 0.000005503 0.000003295 43 1 0.000038537 -0.000023321 0.000014484 44 1 -0.000001686 0.000001096 0.000008648 45 1 -0.000010753 0.000019058 -0.000004775 46 1 0.000001200 -0.000001202 -0.000020423 47 1 0.000009569 0.000004810 -0.000000970 48 1 0.000000087 0.000008796 -0.000012015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097711 RMS 0.000020959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084240 RMS 0.000014630 Search for a local minimum. Step number 41 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 27 36 37 38 39 40 41 DE= -2.56D-07 DEPred=-3.18D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.54D-02 DXMaxT set to 1.33D-01 ITU= 0 0 1 1 -1 0 -1 0 1 1 1 1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00018 0.00146 0.00274 0.00431 0.00545 Eigenvalues --- 0.00747 0.00889 0.01424 0.01480 0.01511 Eigenvalues --- 0.01607 0.01760 0.01881 0.01978 0.02011 Eigenvalues --- 0.02043 0.02090 0.02115 0.02136 0.02154 Eigenvalues --- 0.02163 0.02178 0.02189 0.02198 0.02228 Eigenvalues --- 0.02245 0.02281 0.02285 0.02314 0.02407 Eigenvalues --- 0.02434 0.02485 0.02939 0.03730 0.04120 Eigenvalues --- 0.04601 0.04772 0.05244 0.05479 0.05581 Eigenvalues --- 0.05634 0.05764 0.06247 0.06466 0.06902 Eigenvalues --- 0.07980 0.08538 0.09240 0.09362 0.11771 Eigenvalues --- 0.13568 0.13945 0.14882 0.15580 0.15908 Eigenvalues --- 0.15975 0.15998 0.16006 0.16014 0.16032 Eigenvalues --- 0.16064 0.16087 0.16194 0.16563 0.17644 Eigenvalues --- 0.18303 0.19083 0.19761 0.20306 0.21222 Eigenvalues --- 0.21918 0.22466 0.22699 0.23421 0.23872 Eigenvalues --- 0.24196 0.24417 0.24851 0.24970 0.25064 Eigenvalues --- 0.25315 0.25591 0.25965 0.26536 0.26805 Eigenvalues --- 0.27185 0.28430 0.28797 0.30212 0.31069 Eigenvalues --- 0.31243 0.32616 0.32886 0.33951 0.34578 Eigenvalues --- 0.34682 0.34838 0.34936 0.35214 0.35456 Eigenvalues --- 0.35553 0.35574 0.35626 0.35701 0.35735 Eigenvalues --- 0.35793 0.35927 0.36052 0.36175 0.36338 Eigenvalues --- 0.36852 0.39691 0.40533 0.41768 0.41852 Eigenvalues --- 0.42407 0.42770 0.43673 0.44978 0.45419 Eigenvalues --- 0.46156 0.46430 0.46919 0.47402 0.47564 Eigenvalues --- 0.47925 0.48672 0.49531 0.49575 0.50665 Eigenvalues --- 0.51737 0.52780 0.53791 0.54795 0.62486 Eigenvalues --- 0.64337 0.66261 1.35585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 RFO step: Lambda=-1.98455296D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.35062 0.54989 -2.00000 2.60985 -0.51036 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00187959 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33170 -0.00000 -0.00008 0.00002 -0.00007 3.33163 R2 3.25390 0.00004 0.00006 0.00001 0.00007 3.25397 R3 2.57999 -0.00000 -0.00003 0.00001 -0.00001 2.57997 R4 2.56281 0.00002 0.00002 0.00001 0.00003 2.56283 R5 2.68026 0.00002 0.00004 -0.00001 0.00003 2.68029 R6 1.84153 0.00001 -0.00001 0.00002 0.00001 1.84154 R7 2.57200 -0.00002 0.00002 -0.00000 0.00002 2.57201 R8 2.75817 -0.00001 -0.00005 -0.00000 -0.00006 2.75811 R9 2.54297 -0.00000 0.00002 -0.00001 0.00001 2.54298 R10 2.45088 -0.00001 0.00004 -0.00004 -0.00000 2.45088 R11 2.61359 -0.00002 -0.00002 -0.00002 -0.00004 2.61355 R12 2.50195 0.00001 0.00001 0.00001 0.00002 2.50196 R13 2.50541 -0.00004 -0.00001 -0.00003 -0.00005 2.50536 R14 2.56618 -0.00002 -0.00002 -0.00003 -0.00005 2.56613 R15 2.18623 -0.00008 0.00003 -0.00005 -0.00003 2.18620 R16 2.97169 0.00003 0.00007 -0.00001 0.00006 2.97175 R17 2.93634 0.00001 -0.00001 0.00002 0.00001 2.93635 R18 2.91742 0.00001 0.00008 -0.00003 0.00005 2.91747 R19 2.90842 0.00002 0.00005 -0.00001 0.00004 2.90846 R20 2.85770 0.00001 0.00004 -0.00002 0.00001 2.85771 R21 2.06229 0.00001 -0.00001 0.00002 0.00001 2.06229 R22 2.06028 0.00001 -0.00000 0.00000 0.00000 2.06028 R23 2.05538 -0.00001 -0.00001 0.00001 -0.00001 2.05537 R24 2.63713 0.00003 0.00006 -0.00001 0.00005 2.63717 R25 2.64401 -0.00000 -0.00002 -0.00000 -0.00002 2.64399 R26 2.05812 0.00000 -0.00000 -0.00000 -0.00000 2.05812 R27 2.06246 -0.00000 -0.00002 0.00001 -0.00001 2.06245 R28 2.06352 -0.00000 -0.00001 0.00000 -0.00001 2.06351 R29 2.61736 0.00000 -0.00003 0.00001 -0.00001 2.61734 R30 2.63231 0.00001 0.00002 -0.00000 0.00002 2.63232 R31 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R32 2.59422 0.00002 -0.00000 0.00003 0.00002 2.59424 R33 2.78567 0.00002 0.00007 -0.00003 0.00004 2.78572 R34 2.61686 -0.00001 0.00003 -0.00002 0.00001 2.61687 R35 2.04418 -0.00000 0.00000 -0.00000 -0.00000 2.04418 R36 2.61512 -0.00002 -0.00003 -0.00001 -0.00004 2.61508 R37 2.04515 -0.00000 0.00000 -0.00000 0.00000 2.04515 R38 2.03889 0.00000 -0.00001 0.00001 -0.00000 2.03889 R39 2.03715 0.00004 0.00003 -0.00001 0.00002 2.03718 R40 2.65611 -0.00000 0.00000 -0.00000 0.00000 2.65612 R41 2.65421 0.00000 0.00004 -0.00002 0.00001 2.65423 R42 2.03951 -0.00000 -0.00000 -0.00000 -0.00001 2.03950 R43 2.61840 -0.00001 0.00002 -0.00005 -0.00004 2.61836 R44 2.04591 -0.00001 -0.00000 -0.00000 -0.00000 2.04591 R45 2.62158 -0.00001 -0.00001 -0.00000 -0.00002 2.62156 R46 2.04363 0.00001 -0.00000 0.00000 -0.00000 2.04363 R47 2.65389 -0.00001 0.00000 0.00000 0.00001 2.65389 R48 2.04605 0.00001 0.00001 0.00001 0.00002 2.04607 R49 2.65056 0.00000 0.00000 -0.00001 -0.00001 2.65055 R50 2.04628 0.00001 0.00002 -0.00000 0.00002 2.04631 R51 2.69892 0.00003 0.00001 0.00001 0.00002 2.69893 A1 1.55854 0.00002 0.00003 0.00001 0.00003 1.55857 A2 1.88932 0.00003 0.00004 0.00006 0.00010 1.88943 A3 2.10540 -0.00002 -0.00009 0.00001 -0.00009 2.10531 A4 1.90551 0.00001 0.00002 -0.00001 0.00000 1.90552 A5 2.27227 0.00001 0.00008 0.00001 0.00009 2.27235 A6 1.96612 0.00001 -0.00003 0.00005 0.00002 1.96614 A7 1.79776 -0.00003 -0.00007 0.00001 -0.00007 1.79770 A8 1.79850 -0.00002 -0.00005 0.00002 -0.00003 1.79846 A9 1.87109 -0.00001 -0.00010 0.00007 -0.00003 1.87105 A10 1.90240 0.00000 -0.00014 0.00015 0.00000 1.90240 A11 1.92564 -0.00000 0.00003 -0.00007 -0.00004 1.92560 A12 1.92182 0.00002 0.00009 -0.00004 0.00005 1.92187 A13 1.90790 -0.00000 0.00003 -0.00003 -0.00000 1.90790 A14 1.93399 -0.00000 0.00009 -0.00007 0.00002 1.93400 A15 1.94945 -0.00003 -0.00004 -0.00003 -0.00006 1.94939 A16 1.98203 0.00001 0.00004 -0.00003 0.00001 1.98204 A17 1.85334 0.00002 0.00003 0.00002 0.00006 1.85339 A18 1.92216 0.00002 -0.00005 0.00007 0.00002 1.92218 A19 1.88858 0.00000 0.00005 -0.00003 0.00002 1.88860 A20 1.86262 -0.00001 -0.00003 -0.00001 -0.00004 1.86258 A21 1.96111 0.00001 -0.00007 0.00010 0.00003 1.96113 A22 1.88663 -0.00001 0.00001 -0.00001 -0.00001 1.88663 A23 1.87199 -0.00001 0.00001 -0.00004 -0.00003 1.87196 A24 1.89625 -0.00000 -0.00009 0.00007 -0.00002 1.89622 A25 1.94477 -0.00000 0.00011 -0.00010 0.00000 1.94477 A26 1.90153 0.00001 0.00005 -0.00002 0.00003 1.90156 A27 2.15175 0.00000 -0.00005 0.00002 -0.00003 2.15173 A28 2.10887 -0.00000 0.00001 -0.00001 0.00000 2.10888 A29 2.02252 -0.00000 0.00003 -0.00001 0.00002 2.02254 A30 1.93337 -0.00001 -0.00004 -0.00002 -0.00006 1.93331 A31 1.93261 0.00001 0.00001 0.00000 0.00001 1.93262 A32 1.91393 0.00002 -0.00002 0.00006 0.00004 1.91397 A33 1.89953 -0.00000 0.00002 -0.00002 -0.00000 1.89953 A34 1.89526 -0.00000 0.00005 -0.00004 0.00001 1.89527 A35 1.88816 -0.00001 -0.00001 0.00001 0.00000 1.88816 A36 1.97693 -0.00001 0.00002 -0.00002 -0.00001 1.97692 A37 2.10090 0.00005 0.00010 -0.00003 0.00007 2.10096 A38 2.20475 -0.00004 -0.00013 0.00006 -0.00007 2.20468 A39 2.08494 0.00001 0.00002 -0.00000 0.00002 2.08496 A40 2.03259 -0.00000 0.00002 -0.00001 0.00001 2.03260 A41 2.16566 -0.00000 -0.00004 0.00001 -0.00002 2.16563 A42 2.13596 -0.00000 -0.00000 -0.00001 -0.00001 2.13596 A43 2.06393 -0.00001 -0.00007 -0.00001 -0.00008 2.06386 A44 2.08325 0.00001 0.00007 0.00002 0.00009 2.08334 A45 1.99587 0.00002 0.00005 -0.00002 0.00003 1.99590 A46 2.08226 -0.00007 -0.00007 0.00001 -0.00006 2.08220 A47 2.20505 0.00004 0.00003 0.00001 0.00004 2.20509 A48 2.04305 -0.00000 -0.00001 -0.00000 -0.00001 2.04303 A49 2.11314 0.00000 0.00006 -0.00004 0.00002 2.11316 A50 2.12700 0.00000 -0.00005 0.00004 -0.00001 2.12700 A51 2.06429 0.00000 -0.00003 0.00001 -0.00002 2.06427 A52 2.11890 -0.00000 0.00004 -0.00002 0.00002 2.11892 A53 2.09999 0.00000 -0.00001 0.00000 -0.00000 2.09999 A54 1.92620 0.00001 0.00002 0.00001 0.00003 1.92622 A55 2.14708 0.00000 0.00005 -0.00002 0.00003 2.14711 A56 2.20989 -0.00001 -0.00007 0.00001 -0.00005 2.20984 A57 1.92726 -0.00004 -0.00004 -0.00001 -0.00007 1.92719 A58 2.10132 0.00003 0.00013 -0.00003 0.00008 2.10140 A59 2.25461 0.00001 -0.00005 0.00005 -0.00002 2.25459 A60 2.06578 -0.00001 -0.00004 0.00001 -0.00003 2.06575 A61 2.08251 -0.00001 -0.00000 -0.00001 -0.00001 2.08250 A62 2.13490 0.00001 0.00005 -0.00001 0.00004 2.13494 A63 2.12200 0.00005 0.00011 -0.00009 0.00003 2.12203 A64 2.09378 -0.00006 -0.00015 0.00009 -0.00005 2.09372 A65 2.06741 0.00001 0.00004 -0.00001 0.00003 2.06743 A66 1.99679 0.00003 0.00008 -0.00002 0.00007 1.99686 A67 2.12691 -0.00001 -0.00007 0.00004 -0.00003 2.12688 A68 2.15948 -0.00002 -0.00001 -0.00003 -0.00004 2.15944 A69 2.11257 -0.00001 -0.00005 0.00003 -0.00002 2.11256 A70 2.10188 -0.00000 0.00011 -0.00013 -0.00003 2.10185 A71 2.06873 0.00001 -0.00006 0.00010 0.00004 2.06877 A72 2.11192 -0.00000 -0.00000 -0.00003 -0.00003 2.11189 A73 2.07822 0.00002 0.00001 0.00001 0.00002 2.07824 A74 2.09305 -0.00001 -0.00000 0.00002 0.00001 2.09306 A75 2.09296 0.00001 0.00001 -0.00001 0.00001 2.09297 A76 2.09709 0.00000 0.00001 0.00002 0.00002 2.09712 A77 2.09313 -0.00001 -0.00002 -0.00001 -0.00003 2.09310 A78 2.09338 -0.00000 -0.00003 0.00004 0.00001 2.09339 A79 2.09722 0.00000 0.00001 -0.00001 -0.00000 2.09722 A80 2.09258 -0.00000 0.00001 -0.00002 -0.00001 2.09257 A81 2.08813 -0.00000 0.00003 -0.00003 0.00000 2.08813 A82 2.09674 -0.00001 -0.00004 0.00003 -0.00001 2.09673 A83 2.09831 0.00001 0.00001 -0.00001 0.00001 2.09832 A84 3.14110 -0.00001 -0.00011 0.00009 -0.00003 3.14107 A85 3.14120 0.00001 0.00023 -0.00008 0.00015 3.14134 D1 0.00936 0.00000 0.00027 -0.00022 0.00005 0.00941 D2 3.11599 -0.00001 -0.00015 -0.00021 -0.00036 3.11563 D3 -0.00494 -0.00000 -0.00039 0.00035 -0.00004 -0.00499 D4 3.13953 0.00001 -0.00019 0.00013 -0.00007 3.13946 D5 -2.77283 -0.00001 0.00026 0.00037 0.00063 -2.77220 D6 -0.69300 0.00001 0.00023 0.00044 0.00067 -0.69233 D7 1.43435 -0.00000 0.00027 0.00041 0.00067 1.43503 D8 3.14155 -0.00001 -0.00036 -0.00006 -0.00042 3.14113 D9 -0.00291 -0.00001 -0.00026 0.00015 -0.00011 -0.00302 D10 -1.00739 -0.00001 -0.00027 -0.00040 -0.00066 -1.00805 D11 1.08489 -0.00001 -0.00042 -0.00026 -0.00068 1.08421 D12 3.13284 -0.00001 -0.00036 -0.00030 -0.00066 3.13218 D13 2.13775 -0.00000 -0.00039 -0.00066 -0.00105 2.13671 D14 -2.05315 -0.00000 -0.00055 -0.00052 -0.00106 -2.05421 D15 -0.00520 -0.00000 -0.00048 -0.00056 -0.00105 -0.00625 D16 -0.00053 0.00000 0.00013 -0.00019 -0.00007 -0.00059 D17 -3.13722 0.00001 0.00020 -0.00007 0.00013 -3.13710 D18 3.13783 -0.00000 0.00024 0.00004 0.00028 3.13812 D19 0.00114 0.00000 0.00031 0.00016 0.00047 0.00161 D20 -0.01105 -0.00000 -0.00006 0.00002 -0.00004 -0.01109 D21 -3.11520 0.00001 0.00038 0.00001 0.00039 -3.11481 D22 0.00725 0.00000 -0.00025 0.00026 0.00001 0.00726 D23 -3.13648 -0.00000 0.00028 -0.00027 0.00001 -3.13647 D24 0.00551 0.00002 0.00032 -0.00007 0.00026 0.00577 D25 -3.13906 -0.00000 0.00004 -0.00010 -0.00006 -3.13911 D26 0.00363 0.00001 0.00007 0.00014 0.00021 0.00384 D27 3.14011 0.00001 -0.00001 0.00002 0.00001 3.14012 D28 -0.00585 -0.00002 -0.00025 -0.00005 -0.00030 -0.00615 D29 3.13878 0.00000 0.00004 -0.00001 0.00002 3.13880 D30 -0.91581 0.00000 -0.00017 0.00011 -0.00006 -0.91587 D31 1.27079 0.00000 -0.00023 0.00015 -0.00008 1.27071 D32 -2.97100 0.00001 -0.00022 0.00014 -0.00009 -2.97108 D33 -2.98309 -0.00001 0.00001 -0.00009 -0.00007 -2.98316 D34 -0.79649 -0.00000 -0.00005 -0.00004 -0.00009 -0.79658 D35 1.24491 0.00000 -0.00004 -0.00005 -0.00010 1.24481 D36 1.17160 -0.00001 -0.00017 0.00004 -0.00013 1.17148 D37 -2.92498 -0.00001 -0.00024 0.00009 -0.00014 -2.92513 D38 -0.88358 -0.00000 -0.00023 0.00008 -0.00015 -0.88373 D39 1.14461 -0.00001 -0.00009 -0.00033 -0.00042 1.14419 D40 -0.94208 -0.00001 0.00001 -0.00042 -0.00041 -0.94249 D41 -3.03717 -0.00001 -0.00005 -0.00039 -0.00044 -3.03761 D42 -3.09064 -0.00001 -0.00024 -0.00019 -0.00043 -3.09107 D43 1.10586 -0.00000 -0.00014 -0.00028 -0.00042 1.10544 D44 -0.98923 -0.00001 -0.00021 -0.00024 -0.00044 -0.98968 D45 -0.97769 -0.00000 -0.00009 -0.00030 -0.00039 -0.97807 D46 -3.06437 0.00000 0.00001 -0.00039 -0.00038 -3.06475 D47 1.12372 -0.00000 -0.00005 -0.00035 -0.00040 1.12332 D48 -3.10118 -0.00001 -0.00005 -0.00028 -0.00033 -3.10151 D49 0.05088 -0.00001 -0.00008 -0.00029 -0.00037 0.05051 D50 1.12856 0.00001 0.00003 -0.00030 -0.00027 1.12830 D51 -2.00256 0.00001 0.00000 -0.00031 -0.00031 -2.00287 D52 -0.99260 -0.00001 -0.00015 -0.00018 -0.00034 -0.99294 D53 2.15947 -0.00001 -0.00018 -0.00020 -0.00038 2.15909 D54 1.12965 -0.00001 -0.00023 -0.00020 -0.00043 1.12921 D55 -0.97956 0.00000 -0.00023 -0.00017 -0.00040 -0.97995 D56 -3.06191 -0.00001 -0.00020 -0.00023 -0.00043 -3.06234 D57 -1.08973 -0.00000 -0.00022 -0.00020 -0.00042 -1.09014 D58 3.08425 0.00000 -0.00022 -0.00016 -0.00038 3.08387 D59 1.00190 -0.00000 -0.00019 -0.00022 -0.00041 1.00149 D60 -3.11963 -0.00000 -0.00018 -0.00021 -0.00039 -3.12002 D61 1.05435 0.00000 -0.00018 -0.00017 -0.00035 1.05400 D62 -1.02800 -0.00000 -0.00016 -0.00023 -0.00038 -1.02839 D63 1.92131 0.00002 0.00071 -0.00044 0.00027 1.92158 D64 -1.26015 0.00001 0.00024 -0.00044 -0.00020 -1.26035 D65 -2.16076 -0.00000 0.00065 -0.00045 0.00021 -2.16056 D66 0.94096 -0.00002 0.00018 -0.00044 -0.00026 0.94070 D67 -0.11467 0.00000 0.00067 -0.00045 0.00022 -0.11445 D68 2.98706 -0.00001 0.00020 -0.00044 -0.00025 2.98681 D69 0.00745 -0.00000 0.00000 -0.00002 -0.00001 0.00743 D70 -3.13499 0.00000 0.00005 -0.00001 0.00004 -3.13496 D71 3.13905 -0.00000 0.00003 -0.00000 0.00003 3.13907 D72 -0.00340 0.00000 0.00008 -0.00000 0.00008 -0.00332 D73 3.13503 -0.00000 -0.00004 0.00000 -0.00004 3.13500 D74 0.00264 -0.00000 -0.00004 -0.00002 -0.00006 0.00258 D75 0.00317 -0.00000 -0.00006 -0.00001 -0.00007 0.00309 D76 -3.12923 -0.00000 -0.00007 -0.00003 -0.00010 -3.12933 D77 -3.14080 0.00000 -0.00001 0.00001 0.00000 -3.14080 D78 0.00137 0.00000 0.00001 0.00000 0.00001 0.00138 D79 0.00161 -0.00000 -0.00006 0.00001 -0.00005 0.00157 D80 -3.13940 -0.00000 -0.00004 -0.00000 -0.00004 -3.13943 D81 -0.00125 0.00000 0.00003 0.00002 0.00004 -0.00121 D82 -3.14046 -0.00000 0.00004 -0.00003 0.00001 -3.14045 D83 3.13105 0.00000 0.00003 0.00003 0.00007 3.13111 D84 -0.00816 0.00000 0.00004 -0.00001 0.00003 -0.00813 D85 0.00001 -0.00000 0.00045 -0.00042 0.00003 0.00004 D86 3.13841 -0.00002 0.00024 -0.00017 0.00006 3.13847 D87 -3.13926 0.00000 -0.00013 0.00016 0.00003 -3.13923 D88 -0.00087 -0.00001 -0.00034 0.00040 0.00006 -0.00081 D89 -3.12304 -0.00000 0.00334 -0.00040 0.00293 -3.12011 D90 0.01889 -0.00000 0.00341 -0.00044 0.00298 0.02186 D91 0.01613 -0.00001 0.00395 -0.00101 0.00294 0.01907 D92 -3.12513 -0.00001 0.00402 -0.00104 0.00298 -3.12215 D93 -3.14146 0.00000 -0.00003 0.00002 -0.00001 -3.14147 D94 0.00057 0.00000 0.00001 -0.00000 0.00001 0.00058 D95 -0.00046 0.00000 -0.00005 0.00003 -0.00002 -0.00048 D96 3.14157 0.00000 -0.00000 0.00001 0.00000 3.14157 D97 3.14130 -0.00000 0.00005 -0.00004 0.00001 3.14132 D98 -0.00073 -0.00000 0.00000 -0.00001 -0.00001 -0.00074 D99 -0.00264 0.00000 0.00004 0.00001 0.00005 -0.00260 D100 3.13851 0.00000 -0.00001 0.00003 0.00002 3.13854 D101 -3.14145 0.00000 0.00029 -0.00012 0.00017 -3.14128 D102 0.00214 -0.00001 0.00053 -0.00029 0.00023 0.00237 D103 -0.00019 0.00000 0.00021 -0.00008 0.00013 -0.00006 D104 -3.13978 -0.00001 0.00045 -0.00025 0.00019 -3.13959 D105 -3.14151 -0.00000 -0.00030 0.00017 -0.00013 3.14154 D106 0.00016 -0.00000 -0.00022 0.00007 -0.00014 0.00002 D107 0.00040 0.00000 -0.00023 0.00014 -0.00009 0.00032 D108 -3.14110 -0.00000 -0.00014 0.00004 -0.00010 -3.14121 D109 -0.00005 -0.00000 -0.00007 -0.00001 -0.00009 -0.00014 D110 -3.14094 -0.00000 0.00004 -0.00006 -0.00002 -3.14097 D111 3.13958 0.00001 -0.00030 0.00016 -0.00015 3.13944 D112 -0.00131 0.00001 -0.00019 0.00011 -0.00008 -0.00140 D113 -0.00038 -0.00000 0.00010 -0.00010 -0.00000 -0.00038 D114 -3.14154 0.00000 0.00020 -0.00016 0.00004 -3.14149 D115 3.14113 0.00000 0.00002 -0.00000 0.00001 3.14114 D116 -0.00003 0.00000 0.00012 -0.00006 0.00006 0.00003 D117 0.00008 0.00000 -0.00006 0.00005 -0.00001 0.00008 D118 3.14103 0.00000 0.00001 0.00002 0.00003 3.14106 D119 3.14098 0.00000 -0.00017 0.00010 -0.00007 3.14091 D120 -0.00126 0.00000 -0.00011 0.00007 -0.00003 -0.00129 D121 0.00013 0.00000 0.00004 0.00001 0.00005 0.00018 D122 -3.14081 0.00000 -0.00002 0.00003 0.00001 -3.14080 D123 3.14129 -0.00000 -0.00006 0.00006 0.00000 3.14130 D124 0.00035 -0.00000 -0.00012 0.00009 -0.00003 0.00032 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.011511 0.001800 NO RMS Displacement 0.001880 0.001200 NO Predicted change in Energy=-5.061151D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748456 -1.727955 2.540416 2 9 0 -3.575875 -1.148987 1.749127 3 9 0 -7.064065 -1.189218 -1.388670 4 8 0 -0.922229 0.305329 -1.307623 5 7 0 -2.136538 2.075382 0.723263 6 7 0 1.560582 -1.013898 0.210713 7 7 0 -1.826653 2.809376 -0.380222 8 7 0 -3.449608 3.830163 0.805965 9 7 0 8.713761 0.916922 -1.615800 10 6 0 -1.587931 -0.201704 -0.162428 11 6 0 -0.888305 -1.557107 0.220220 12 6 0 -1.445119 0.820047 0.999501 13 6 0 -3.075335 -0.466693 -0.480094 14 6 0 -0.810238 -2.515988 -0.981136 15 6 0 0.482509 -1.377890 0.833087 16 6 0 -3.991151 -0.924807 0.468021 17 6 0 -3.580143 -0.265206 -1.769345 18 6 0 2.666394 -0.972712 1.040323 19 6 0 -5.326653 -1.175095 0.199476 20 6 0 -4.914117 -0.501363 -2.093524 21 6 0 -3.105956 2.703200 1.413871 22 6 0 2.411728 -1.329315 2.341323 23 6 0 -5.761002 -0.952739 -1.096496 24 6 0 3.970871 -0.569965 0.484253 25 6 0 -2.643329 3.847258 -0.286564 26 6 0 5.130533 -0.536063 1.277743 27 6 0 4.074998 -0.207944 -0.868846 28 6 0 6.350947 -0.155339 0.743453 29 6 0 5.291696 0.174590 -1.414586 30 6 0 6.441044 0.203993 -0.611185 31 6 0 7.696550 0.597795 -1.166543 32 1 0 -1.516010 -2.018417 0.984520 33 1 0 -0.386900 1.040477 1.141738 34 1 0 -1.851615 0.425336 1.927917 35 1 0 -0.173458 -2.104481 -1.763017 36 1 0 -1.803481 -2.698227 -1.395161 37 1 0 -0.393713 -3.473197 -0.660771 38 1 0 -1.093303 1.263207 -1.361062 39 1 0 -2.900709 0.078419 -2.537085 40 1 0 -5.995152 -1.528042 0.973223 41 1 0 -5.287609 -0.341146 -3.096565 42 1 0 -3.518098 2.316188 2.332816 43 1 0 3.089539 -1.383125 3.177875 44 1 0 -2.651575 4.634158 -1.025156 45 1 0 5.087136 -0.810499 2.324132 46 1 0 3.188939 -0.230104 -1.488462 47 1 0 7.235383 -0.134901 1.367686 48 1 0 5.356405 0.451102 -2.459544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434093 0.000000 3 F 8.761475 4.691999 0.000000 4 O 4.661850 4.301232 6.321581 0.000000 5 N 5.107896 3.677042 6.276814 2.955018 0.000000 6 N 2.568452 5.363595 8.773442 3.195318 4.845106 7 N 5.979021 4.823126 6.666049 2.819274 1.361049 8 N 7.178073 5.069263 6.563148 4.824868 2.193228 9 N 9.365660 12.908364 15.919397 9.660296 11.159849 10 C 3.885037 2.916043 5.697973 1.418349 2.504104 11 C 2.844553 3.118838 6.392487 2.409175 3.873773 12 C 3.698446 2.996524 6.427524 2.420986 1.459531 13 C 5.033453 2.384427 4.154217 2.432424 2.965055 14 C 3.930885 4.119682 6.405993 2.842352 5.073926 15 C 1.763022 4.166774 7.869090 3.064173 4.335499 16 C 5.234858 1.365263 3.600002 3.752922 3.536364 17 C 6.280959 3.627772 3.624421 2.757390 3.711527 18 C 2.549344 6.284854 10.031386 4.474869 5.697328 19 C 6.533958 2.338231 2.353934 4.884870 4.584407 20 C 7.419075 4.120228 2.364791 4.147718 4.721107 21 C 5.980028 3.895198 6.218664 4.233791 1.345685 22 C 1.721925 6.019519 10.184455 5.205972 5.907351 23 C 7.496741 3.593169 1.356194 5.004101 5.061401 24 C 3.994084 7.673887 11.209867 5.283880 6.659987 25 C 7.111893 5.475048 6.791438 4.068170 2.101460 26 C 4.713549 8.740676 12.499783 6.635359 7.741925 27 C 4.999938 8.140958 11.194277 5.042643 6.806729 28 C 6.090165 10.026989 13.622679 7.570880 8.775758 29 C 6.316862 9.507615 12.430827 6.216220 7.960029 30 C 6.787531 10.379802 13.599025 7.396830 8.880189 31 C 8.211374 11.773697 14.870053 8.624894 10.121474 32 H 2.762786 2.362959 6.091019 3.317574 4.148795 33 H 3.302960 3.915640 7.480577 2.612737 2.075424 34 H 3.431062 2.341694 6.385622 3.368514 2.062771 35 H 4.417152 4.982426 6.961200 2.564220 5.244666 36 H 4.789842 3.927859 5.472741 3.131392 5.233163 37 H 3.820735 4.619060 7.088017 3.869755 5.978270 38 H 5.249825 4.653506 6.454854 0.974501 2.468274 39 H 6.508487 4.509322 4.501032 2.340394 3.898934 40 H 6.926204 2.568776 2.614559 5.856454 5.285456 41 H 8.374538 5.202247 2.606132 4.761805 5.509985 42 H 5.882318 3.514466 6.221834 4.902539 2.134797 43 H 2.450700 6.820842 11.134927 6.250189 6.730399 44 H 8.046738 6.480412 7.315320 4.670031 3.141587 45 H 4.439893 8.688669 12.711413 7.109655 7.941823 46 H 4.942811 7.555729 10.298249 4.149830 6.210289 47 H 6.781839 10.865412 14.600798 8.596379 9.650572 48 H 7.140104 10.002941 12.574000 6.385094 8.301370 6 7 8 9 10 6 N 0.000000 7 N 5.141983 0.000000 8 N 6.994373 2.254557 0.000000 9 N 7.631002 10.779998 12.739680 0.000000 10 C 3.272923 3.028370 4.545280 10.463674 0.000000 11 C 2.508428 4.506352 5.993834 10.084218 1.572582 12 C 3.608293 2.450843 3.621633 10.490568 1.553850 13 C 4.718938 3.507394 4.500778 11.924219 1.543859 14 C 3.049191 5.454695 7.101664 10.143679 2.575073 15 C 1.296950 4.933310 6.525802 8.889135 2.580927 16 C 5.558406 4.398715 4.797626 13.005731 2.587626 17 C 5.559516 3.802294 4.839556 12.351561 2.560297 18 C 1.383029 6.042318 7.779974 6.869961 4.487799 19 C 6.889130 5.334984 5.379938 14.311009 3.880271 20 C 6.891584 4.840334 5.414235 13.709807 3.857777 21 C 6.086131 2.206051 1.325779 12.331886 3.636975 22 C 2.315910 6.519160 7.958190 7.773032 4.851551 23 C 7.437615 5.490507 5.642522 14.604248 4.341780 24 C 2.466049 6.765984 8.632967 5.395930 5.608395 25 C 6.446006 1.323983 1.357939 11.804119 4.186092 26 C 3.756518 7.895773 9.638740 4.829418 6.879218 27 C 2.852595 6.646236 8.702355 4.831292 5.706823 28 C 4.895767 8.770708 10.580123 3.506952 7.990529 29 C 4.239730 7.660476 9.731621 3.507431 7.002768 30 C 5.096831 8.671573 10.629319 2.585104 8.051734 31 C 6.491879 9.808199 11.771823 1.156889 9.372781 32 H 3.327650 5.026590 6.162513 10.955642 2.149677 33 H 2.979924 2.741944 4.156353 9.510063 2.164795 34 H 4.082067 3.318400 3.924946 11.154675 2.198238 35 H 2.844621 5.365740 7.249332 9.387928 2.860626 36 H 4.090564 5.600387 7.083401 11.123415 2.792619 37 H 3.259893 6.450019 8.051638 10.155358 3.518120 38 H 3.833900 1.972432 4.103345 9.816481 1.956360 39 H 5.352258 3.641947 5.054983 11.681085 2.727792 40 H 7.611496 6.166149 5.934486 15.133836 4.740514 41 H 7.634684 5.411333 6.000650 14.135550 4.724005 42 H 6.433178 3.234934 2.151299 12.929342 4.036281 43 H 3.358287 7.376047 8.692800 7.739600 5.867888 44 H 7.153333 2.103869 2.153200 11.972367 5.026052 45 H 4.116370 8.259389 9.834458 5.626673 7.149136 46 H 2.480540 5.968483 8.112981 5.644071 4.957586 47 H 5.857866 9.687334 11.410797 3.491866 8.955255 48 H 4.866700 7.841005 9.981356 3.492954 7.343480 11 12 13 14 15 11 C 0.000000 12 C 2.562847 0.000000 13 C 2.542154 2.550002 0.000000 14 C 1.539092 3.931301 3.095370 0.000000 15 C 1.512235 2.928203 3.900382 2.501573 0.000000 16 C 3.176297 3.131975 1.395532 3.840588 4.511340 17 C 3.587948 3.660957 1.399140 3.655087 4.951349 18 C 3.694586 4.485553 5.961139 4.307548 2.230800 19 C 4.454807 4.436997 2.456030 4.856938 5.847132 20 C 4.761846 4.831861 2.446524 4.705098 6.201365 21 C 4.949040 2.544867 3.692731 6.184360 5.465317 22 C 3.929527 4.614706 6.229958 4.777865 2.449290 23 C 5.083520 5.114961 2.798034 5.192987 6.548700 24 C 4.965456 5.615208 7.112640 5.365946 3.597652 25 C 5.704744 3.500525 4.339845 6.658345 6.190853 26 C 6.195747 6.719795 8.392322 6.656981 4.744525 27 C 5.257440 5.917700 7.165566 5.404184 4.143830 28 C 7.392259 7.861017 9.510458 7.734950 5.995101 29 C 6.622973 7.185339 8.443443 6.682865 5.530868 30 C 7.583671 8.072509 9.540885 7.753467 6.331857 31 C 8.959154 9.397406 10.846098 9.060654 7.742366 32 H 1.091318 2.839389 2.642809 2.146974 2.104112 33 H 2.801436 1.090252 3.482756 4.163442 2.588366 34 H 2.788239 1.087655 2.844596 4.265964 3.146175 35 H 2.178039 4.219181 3.570593 1.089112 2.774523 36 H 2.179257 4.270959 2.726666 1.091403 3.454581 37 H 2.166141 4.721642 4.032717 1.091960 2.718398 38 H 3.239854 2.427432 2.774366 3.808777 3.777945 39 H 3.785162 3.895663 2.135146 3.677226 4.992500 40 H 5.162146 5.120255 3.429858 5.628401 6.480916 41 H 5.642119 5.735055 3.428679 5.408496 7.057710 42 H 5.136272 2.883298 3.981574 6.454821 5.648032 43 H 4.959963 5.492031 7.226774 5.812832 3.506375 44 H 6.556817 4.483549 5.147363 7.383566 7.029956 45 H 6.378853 6.861755 8.637582 6.972268 4.873165 46 H 4.615674 5.363513 6.349323 4.634227 3.745900 47 H 8.326683 8.740629 10.480233 8.713126 6.887099 48 H 7.085932 7.639492 8.709467 7.001200 6.159666 16 17 18 19 20 16 C 0.000000 17 C 2.368503 0.000000 18 C 6.682269 6.885783 0.000000 19 C 1.385037 2.784681 8.039700 0.000000 20 C 2.755483 1.392965 8.216284 2.425273 0.000000 21 C 3.852355 4.378259 6.853604 4.631136 5.083354 22 C 6.683543 7.343871 1.372815 8.030806 8.603568 23 C 2.362386 2.383605 8.694101 1.384790 1.383842 24 C 7.969941 7.886025 1.474137 9.321547 9.251630 25 C 5.015838 4.470863 7.292866 5.714936 5.228010 26 C 9.165799 9.232224 2.513764 10.532035 10.595359 27 C 8.207549 7.708135 2.492782 9.511453 9.076900 28 C 10.374340 10.244646 3.785785 11.734656 11.621956 29 C 9.535414 8.889814 3.772942 10.824794 10.250682 30 C 10.548439 10.098795 4.284869 11.875932 11.473210 31 C 11.899263 11.325720 5.713074 13.214120 12.692374 32 H 2.754827 3.862404 4.311510 3.981016 4.829383 33 H 4.160152 4.513980 3.658663 5.495251 5.774071 34 H 2.920923 4.139372 4.811940 4.198187 5.139035 35 H 4.576455 3.871495 4.147815 5.592008 5.015284 36 H 3.376739 3.035809 5.374827 4.156386 3.871690 37 H 4.550826 4.655478 4.302371 5.509555 5.596306 38 H 4.065768 2.947390 4.990120 5.128533 4.271865 39 H 3.350550 1.081264 6.700399 3.865910 2.141660 40 H 2.152938 3.866356 8.679589 1.081734 3.409933 41 H 3.837674 2.163960 8.987707 3.400129 1.082246 42 H 3.768991 4.847182 7.122874 4.473374 5.429545 43 H 7.595362 8.379104 2.217345 8.930086 9.624119 44 H 5.909834 5.041807 7.998999 6.511772 5.712625 45 H 9.266796 9.600814 2.744900 10.634571 10.937839 46 H 7.474231 6.774997 2.686871 8.732551 8.130141 47 H 11.290191 11.262040 4.656690 12.659047 12.638221 48 H 9.891439 8.991738 4.638154 11.128460 10.321085 21 22 23 24 25 21 C 0.000000 22 C 6.896824 0.000000 23 C 5.168859 8.874341 0.000000 24 C 7.852343 2.540915 9.866845 0.000000 25 C 2.101041 7.697812 5.780645 7.990848 0.000000 26 C 8.851616 3.025285 11.155095 1.405557 9.060545 27 C 8.077850 3.785383 9.866784 1.404557 7.868903 28 C 9.902208 4.410085 12.276830 2.429786 9.898420 29 C 9.214912 4.966165 11.114593 2.429923 8.816209 30 C 10.074329 5.225297 12.266355 2.810827 9.793089 31 C 11.304220 6.629345 13.546762 4.239041 10.874119 32 H 5.000594 4.212233 4.846262 5.696854 6.106771 33 H 3.198746 3.858398 6.153339 4.692118 3.874215 34 H 2.650713 4.628801 5.131225 6.080801 4.152143 35 H 6.465753 4.912196 5.743814 4.957865 6.610852 36 H 6.225956 5.796829 4.335654 6.434660 6.691615 37 H 7.057499 4.634576 5.945616 5.365578 7.667455 38 H 3.718146 5.719621 5.173763 5.693116 3.199132 39 H 4.747805 7.348644 3.364499 7.534421 4.397185 40 H 5.142473 8.519790 2.160912 10.023902 6.458764 41 H 5.862737 9.477706 2.144393 9.929455 5.694826 42 H 1.078935 6.960790 5.241822 8.236001 3.157618 43 H 7.628495 1.078027 9.838067 2.948487 8.498531 44 H 3.143869 8.516644 6.394298 8.556752 1.079258 45 H 8.961106 2.725303 11.375545 2.165423 9.395240 46 H 7.526853 4.059505 8.987618 2.149076 7.216979 47 H 10.723817 5.063817 13.253191 3.409806 10.778826 48 H 9.575325 5.906719 11.288286 3.410018 8.958318 26 27 28 29 30 26 C 0.000000 27 C 2.414469 0.000000 28 C 1.385578 2.789663 0.000000 29 C 2.789199 1.387270 2.426520 0.000000 30 C 2.415196 2.415421 1.404380 1.402611 0.000000 31 C 3.720834 3.722026 2.454779 2.454374 1.428214 32 H 6.816149 6.162155 8.088151 7.543862 8.414279 33 H 5.739863 5.050697 6.854720 6.287368 7.098821 34 H 7.077952 6.583895 8.307958 7.890633 8.675496 35 H 6.311772 4.737696 7.255991 5.931565 7.099817 36 H 7.739504 6.405859 8.805376 7.654736 8.775517 37 H 6.549953 5.538461 7.646598 6.796945 7.761320 38 H 6.995484 5.396100 7.864993 6.477357 7.645301 39 H 8.912426 7.178127 9.818845 8.269507 9.539036 40 H 11.173970 10.322005 12.424302 11.661626 12.655800 41 H 11.300896 9.624910 12.257090 10.724585 12.001483 42 H 9.167733 8.618410 10.297212 9.810297 10.597784 43 H 2.914391 4.327602 4.250959 5.326037 5.301746 44 H 9.622667 8.289582 10.349525 9.117837 10.122918 45 H 1.082649 3.403323 2.127204 3.871725 3.387971 46 H 3.393418 1.081441 3.871089 2.142620 3.396210 47 H 2.144625 3.872396 1.082734 3.408041 2.159110 48 H 3.872057 2.146314 3.408236 1.082859 2.157298 31 32 33 34 35 31 C 0.000000 32 H 9.815442 0.000000 33 H 8.418211 3.264421 0.000000 34 H 10.038570 2.640939 1.772531 0.000000 35 H 8.342367 3.059218 4.286481 4.779035 0.000000 36 H 10.058162 2.491519 4.735026 4.560901 1.773367 37 H 9.070895 2.466357 4.860282 4.901566 1.771113 38 H 8.817149 4.055798 2.610101 3.477708 3.514115 39 H 10.698132 4.326178 4.558348 4.599695 3.578006 40 H 14.020003 4.505919 6.170752 4.679318 6.458438 41 H 13.160356 5.804606 6.624881 6.135061 5.571557 42 H 11.872940 4.961357 3.584761 2.552730 6.892371 43 H 6.634950 5.140573 4.701630 5.408136 5.964890 44 H 11.108371 7.041666 4.768515 5.203341 7.217670 45 H 4.580081 6.845084 5.898240 7.059076 6.786238 46 H 4.594301 5.608053 4.617245 6.124413 3.859324 47 H 2.678028 8.959985 7.715683 9.121473 8.280789 48 H 2.677620 8.074044 6.804568 8.438367 6.131520 36 37 38 39 40 36 H 0.000000 37 H 1.768433 0.000000 38 H 4.024733 4.838735 0.000000 39 H 3.196508 4.734929 2.460379 0.000000 40 H 4.954663 6.150584 6.104759 4.947581 0.000000 41 H 4.537594 6.300243 4.814366 2.487237 4.297966 42 H 6.479359 7.227747 4.542372 5.394879 4.770995 43 H 6.825233 5.588976 6.715742 8.407137 9.349497 44 H 7.390537 8.423771 3.728855 4.806532 7.290112 45 H 8.054643 6.785228 7.488574 9.392937 11.187356 46 H 5.569973 4.902869 4.536937 6.186970 9.596461 47 H 9.793112 8.570996 8.875122 10.864304 13.309527 48 H 7.893995 7.190241 6.592792 8.265884 12.023259 41 42 43 44 45 41 H 0.000000 42 H 6.298474 0.000000 43 H 10.518124 7.619705 0.000000 44 H 5.999421 4.171310 9.318453 0.000000 45 H 11.714930 9.155671 2.246592 10.037414 0.000000 46 H 8.628453 8.128352 4.807707 7.614939 4.298359 47 H 13.296519 11.071435 4.692853 11.234837 2.446668 48 H 10.692450 10.256806 6.346933 9.147851 4.954563 46 47 48 46 H 0.000000 47 H 4.953823 0.000000 48 H 2.470820 4.303678 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): 0.2702786 0.0615990 0.0587171 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 3073.4186809958 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.22D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000018 -0.000020 -0.000053 Rot= 1.000000 0.000074 0.000003 -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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3556 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3409 679. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258656 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000005419 -0.000000461 -0.000013123 2 9 -0.000000399 -0.000004344 0.000000430 3 9 -0.000015432 -0.000001621 -0.000003684 4 8 -0.000009370 0.000000749 -0.000000503 5 7 -0.000007189 0.000010884 0.000000669 6 7 0.000021828 0.000004756 -0.000023695 7 7 0.000009540 0.000001731 0.000010013 8 7 0.000000029 -0.000003938 0.000003621 9 7 -0.000042598 -0.000013724 0.000020701 10 6 0.000011091 -0.000009815 0.000007134 11 6 0.000013535 0.000003232 -0.000002557 12 6 -0.000009221 -0.000003947 -0.000005160 13 6 0.000010396 0.000009113 -0.000008447 14 6 -0.000012000 -0.000003433 0.000006712 15 6 -0.000022222 0.000002450 0.000024939 16 6 -0.000002489 0.000002294 0.000007659 17 6 0.000005409 0.000002594 -0.000002552 18 6 -0.000030951 -0.000007177 0.000001437 19 6 -0.000013181 -0.000002740 -0.000006854 20 6 -0.000012807 -0.000007689 0.000001898 21 6 0.000007990 0.000000134 -0.000007721 22 6 0.000000228 0.000013572 0.000013035 23 6 0.000026317 0.000004616 0.000006528 24 6 0.000026292 0.000002563 0.000014714 25 6 -0.000004340 -0.000007330 0.000000130 26 6 0.000007049 -0.000019050 0.000004460 27 6 -0.000016985 -0.000003688 0.000022607 28 6 -0.000005117 0.000006661 -0.000021595 29 6 -0.000013409 -0.000004390 -0.000001633 30 6 -0.000010087 -0.000003805 0.000019056 31 6 0.000064301 0.000021008 -0.000027896 32 1 0.000002631 -0.000015022 0.000000854 33 1 0.000002817 0.000004750 0.000000220 34 1 -0.000008273 0.000003194 -0.000002088 35 1 0.000000012 0.000004411 -0.000003227 36 1 0.000000466 -0.000000140 -0.000003902 37 1 0.000002757 -0.000000828 -0.000011259 38 1 0.000003433 0.000003165 -0.000009441 39 1 -0.000001827 0.000002215 0.000000108 40 1 0.000001965 -0.000001290 -0.000000023 41 1 0.000002912 0.000002192 0.000000711 42 1 -0.000000942 -0.000000849 0.000002673 43 1 0.000027687 -0.000018418 0.000011677 44 1 -0.000002291 0.000002342 0.000004565 45 1 -0.000007068 0.000015427 -0.000004123 46 1 0.000000346 -0.000000212 -0.000019096 47 1 0.000004241 0.000002885 -0.000002687 48 1 0.000000345 0.000006972 -0.000005283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064301 RMS 0.000012070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050210 RMS 0.000009510 Search for a local minimum. Step number 42 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 27 36 37 38 39 40 41 42 DE= -2.18D-08 DEPred=-5.06D-09 R= 4.31D+00 Trust test= 4.31D+00 RLast= 6.82D-03 DXMaxT set to 1.33D-01 ITU= 0 0 0 1 1 -1 0 -1 0 1 1 1 1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00017 0.00146 0.00289 0.00396 0.00537 Eigenvalues --- 0.00681 0.00877 0.01437 0.01480 0.01524 Eigenvalues --- 0.01648 0.01765 0.01870 0.01977 0.02026 Eigenvalues --- 0.02048 0.02087 0.02113 0.02132 0.02155 Eigenvalues --- 0.02163 0.02168 0.02179 0.02202 0.02228 Eigenvalues --- 0.02241 0.02281 0.02285 0.02312 0.02409 Eigenvalues --- 0.02441 0.02484 0.02891 0.03720 0.04246 Eigenvalues --- 0.04679 0.04805 0.05252 0.05472 0.05568 Eigenvalues --- 0.05645 0.05832 0.06214 0.06388 0.06587 Eigenvalues --- 0.07981 0.08482 0.09220 0.09384 0.11820 Eigenvalues --- 0.12890 0.13936 0.14889 0.15456 0.15670 Eigenvalues --- 0.15974 0.15994 0.15998 0.16011 0.16038 Eigenvalues --- 0.16065 0.16076 0.16109 0.16378 0.17635 Eigenvalues --- 0.18189 0.18872 0.19257 0.20162 0.21367 Eigenvalues --- 0.21881 0.22474 0.22697 0.23238 0.23954 Eigenvalues --- 0.24212 0.24451 0.24541 0.24958 0.25015 Eigenvalues --- 0.25162 0.25663 0.25991 0.26533 0.26719 Eigenvalues --- 0.27172 0.28794 0.28831 0.30602 0.30985 Eigenvalues --- 0.31289 0.32699 0.33089 0.34019 0.34575 Eigenvalues --- 0.34680 0.34877 0.34935 0.35211 0.35368 Eigenvalues --- 0.35541 0.35596 0.35656 0.35680 0.35720 Eigenvalues --- 0.35793 0.35950 0.36065 0.36140 0.36312 Eigenvalues --- 0.36556 0.38934 0.40302 0.41453 0.41721 Eigenvalues --- 0.42120 0.42673 0.43615 0.44454 0.45332 Eigenvalues --- 0.46114 0.46410 0.46916 0.47116 0.47516 Eigenvalues --- 0.47931 0.48566 0.49252 0.49636 0.50637 Eigenvalues --- 0.51707 0.52400 0.53785 0.54458 0.62204 Eigenvalues --- 0.63028 0.64417 1.29127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 RFO step: Lambda=-2.38270185D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.47656 -0.19993 -0.31584 -2.00000 2.55353 RFO-DIIS coefs: -0.51432 0.00000 Iteration 1 RMS(Cart)= 0.00248143 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33163 0.00000 -0.00001 -0.00004 -0.00005 3.33158 R2 3.25397 0.00002 0.00002 0.00001 0.00003 3.25400 R3 2.57997 0.00000 -0.00001 0.00001 -0.00000 2.57997 R4 2.56283 0.00002 -0.00000 0.00003 0.00003 2.56287 R5 2.68029 0.00001 -0.00000 0.00002 0.00002 2.68031 R6 1.84154 0.00000 0.00000 0.00000 0.00001 1.84155 R7 2.57201 -0.00000 0.00001 -0.00001 -0.00000 2.57201 R8 2.75811 0.00000 -0.00003 -0.00001 -0.00003 2.75808 R9 2.54298 -0.00001 0.00001 -0.00003 -0.00002 2.54295 R10 2.45088 0.00000 -0.00001 0.00001 -0.00000 2.45088 R11 2.61355 -0.00001 -0.00002 -0.00001 -0.00003 2.61351 R12 2.50196 0.00000 0.00001 -0.00001 0.00000 2.50197 R13 2.50536 -0.00001 -0.00003 0.00002 -0.00000 2.50536 R14 2.56613 -0.00000 -0.00003 0.00003 -0.00000 2.56613 R15 2.18620 -0.00005 -0.00003 0.00001 -0.00002 2.18619 R16 2.97175 0.00001 0.00001 0.00004 0.00005 2.97179 R17 2.93635 0.00000 0.00001 -0.00001 -0.00001 2.93634 R18 2.91747 -0.00000 -0.00000 0.00001 0.00001 2.91748 R19 2.90846 0.00001 -0.00000 0.00001 0.00001 2.90847 R20 2.85771 0.00001 0.00000 -0.00001 -0.00001 2.85770 R21 2.06229 0.00001 -0.00000 0.00002 0.00002 2.06231 R22 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R23 2.05537 -0.00000 0.00000 0.00001 0.00001 2.05538 R24 2.63717 0.00001 0.00001 0.00001 0.00002 2.63719 R25 2.64399 0.00000 -0.00001 0.00001 0.00000 2.64399 R26 2.05812 0.00000 -0.00000 0.00001 0.00000 2.05813 R27 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06246 R28 2.06351 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R29 2.61734 0.00001 -0.00001 0.00003 0.00002 2.61736 R30 2.63232 0.00000 0.00000 0.00001 0.00001 2.63233 R31 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R32 2.59424 0.00001 0.00002 0.00002 0.00004 2.59428 R33 2.78572 0.00001 0.00001 -0.00001 0.00000 2.78572 R34 2.61687 -0.00001 0.00001 -0.00003 -0.00002 2.61686 R35 2.04418 -0.00000 0.00000 -0.00000 -0.00000 2.04418 R36 2.61508 -0.00001 -0.00002 0.00000 -0.00001 2.61507 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03889 0.00000 0.00000 0.00000 0.00000 2.03890 R39 2.03718 0.00003 -0.00000 0.00002 0.00001 2.03719 R40 2.65612 -0.00000 0.00001 0.00000 0.00001 2.65613 R41 2.65423 -0.00000 -0.00000 -0.00002 -0.00002 2.65421 R42 2.03950 -0.00000 -0.00000 0.00000 0.00000 2.03950 R43 2.61836 0.00001 -0.00003 -0.00001 -0.00004 2.61833 R44 2.04591 -0.00001 -0.00001 0.00001 -0.00000 2.04591 R45 2.62156 -0.00000 -0.00000 0.00001 0.00001 2.62157 R46 2.04363 0.00001 -0.00000 0.00001 0.00001 2.04363 R47 2.65389 -0.00001 0.00001 -0.00000 0.00001 2.65390 R48 2.04607 0.00000 0.00000 0.00001 0.00001 2.04608 R49 2.65055 0.00001 -0.00001 -0.00000 -0.00001 2.65054 R50 2.04631 0.00001 0.00000 0.00000 0.00001 2.04631 R51 2.69893 0.00002 -0.00000 0.00002 0.00002 2.69896 A1 1.55857 0.00001 0.00001 0.00003 0.00004 1.55860 A2 1.88943 0.00002 0.00002 0.00008 0.00010 1.88953 A3 2.10531 0.00000 -0.00001 -0.00000 -0.00002 2.10530 A4 1.90552 0.00000 -0.00000 0.00001 0.00001 1.90552 A5 2.27235 -0.00000 0.00002 -0.00001 0.00001 2.27236 A6 1.96614 0.00000 0.00002 0.00002 0.00004 1.96618 A7 1.79770 -0.00000 -0.00001 -0.00000 -0.00001 1.79768 A8 1.79846 -0.00000 0.00002 -0.00003 -0.00000 1.79846 A9 1.87105 -0.00001 0.00002 -0.00002 -0.00000 1.87105 A10 1.90240 0.00001 0.00003 -0.00002 0.00001 1.90241 A11 1.92560 -0.00000 -0.00004 -0.00002 -0.00006 1.92555 A12 1.92187 0.00001 0.00000 0.00004 0.00005 1.92192 A13 1.90790 0.00000 -0.00001 0.00006 0.00005 1.90795 A14 1.93400 -0.00001 -0.00000 -0.00004 -0.00004 1.93396 A15 1.94939 -0.00002 -0.00002 -0.00004 -0.00006 1.94933 A16 1.98204 0.00000 -0.00002 -0.00002 -0.00004 1.98201 A17 1.85339 0.00001 0.00001 0.00008 0.00009 1.85348 A18 1.92218 0.00001 0.00001 0.00004 0.00005 1.92223 A19 1.88860 -0.00000 0.00000 -0.00002 -0.00001 1.88859 A20 1.86258 -0.00000 0.00002 -0.00004 -0.00003 1.86255 A21 1.96113 0.00001 0.00003 -0.00002 0.00001 1.96114 A22 1.88663 -0.00001 -0.00001 -0.00003 -0.00004 1.88659 A23 1.87196 -0.00001 0.00001 -0.00002 -0.00001 1.87195 A24 1.89622 0.00000 -0.00000 0.00003 0.00002 1.89624 A25 1.94477 -0.00000 -0.00002 0.00001 -0.00001 1.94476 A26 1.90156 0.00000 -0.00000 0.00003 0.00003 1.90159 A27 2.15173 0.00000 0.00001 -0.00001 -0.00000 2.15173 A28 2.10888 -0.00000 -0.00001 0.00001 0.00000 2.10888 A29 2.02254 -0.00000 0.00000 -0.00000 -0.00000 2.02254 A30 1.93331 -0.00001 -0.00002 -0.00002 -0.00003 1.93328 A31 1.93262 0.00000 -0.00000 -0.00001 -0.00001 1.93261 A32 1.91397 0.00001 0.00001 0.00007 0.00008 1.91405 A33 1.89953 -0.00000 0.00000 -0.00002 -0.00002 1.89951 A34 1.89527 -0.00000 -0.00000 -0.00003 -0.00003 1.89524 A35 1.88816 -0.00000 0.00001 0.00000 0.00001 1.88817 A36 1.97692 -0.00001 -0.00000 -0.00002 -0.00003 1.97689 A37 2.10096 0.00004 0.00002 0.00005 0.00007 2.10103 A38 2.20468 -0.00003 -0.00002 -0.00002 -0.00004 2.20465 A39 2.08496 0.00000 0.00000 0.00000 0.00001 2.08497 A40 2.03260 -0.00000 0.00000 -0.00001 -0.00000 2.03259 A41 2.16563 -0.00000 -0.00001 0.00000 -0.00000 2.16563 A42 2.13596 -0.00000 -0.00000 -0.00000 -0.00000 2.13596 A43 2.06386 0.00000 -0.00002 -0.00001 -0.00003 2.06383 A44 2.08334 -0.00000 0.00002 0.00001 0.00003 2.08336 A45 1.99590 0.00002 -0.00000 0.00000 0.00000 1.99590 A46 2.08220 -0.00005 -0.00002 -0.00004 -0.00005 2.08214 A47 2.20509 0.00003 0.00002 0.00003 0.00005 2.20514 A48 2.04303 -0.00000 0.00000 -0.00001 -0.00001 2.04302 A49 2.11316 -0.00000 0.00000 -0.00001 -0.00000 2.11316 A50 2.12700 0.00000 -0.00001 0.00002 0.00001 2.12701 A51 2.06427 0.00000 0.00000 -0.00001 -0.00000 2.06427 A52 2.11892 -0.00000 0.00001 -0.00002 -0.00001 2.11891 A53 2.09999 0.00000 -0.00001 0.00002 0.00002 2.10001 A54 1.92622 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-3.09107 -0.00000 -0.00006 -0.00003 -0.00010 -3.09116 D43 1.10544 -0.00000 -0.00006 -0.00001 -0.00007 1.10537 D44 -0.98968 -0.00001 -0.00005 -0.00007 -0.00012 -0.98979 D45 -0.97807 0.00000 -0.00007 0.00004 -0.00003 -0.97810 D46 -3.06475 0.00000 -0.00007 0.00007 -0.00001 -3.06476 D47 1.12332 -0.00000 -0.00006 0.00001 -0.00005 1.12327 D48 -3.10151 -0.00000 -0.00010 -0.00012 -0.00021 -3.10172 D49 0.05051 -0.00000 -0.00009 -0.00018 -0.00026 0.05025 D50 1.12830 0.00001 -0.00009 -0.00012 -0.00021 1.12809 D51 -2.00287 0.00001 -0.00008 -0.00018 -0.00026 -2.00312 D52 -0.99294 -0.00001 -0.00009 -0.00019 -0.00027 -0.99321 D53 2.15909 -0.00001 -0.00007 -0.00024 -0.00032 2.15877 D54 1.12921 -0.00000 -0.00005 -0.00015 -0.00020 1.12902 D55 -0.97995 -0.00000 -0.00003 -0.00011 -0.00015 -0.98010 D56 -3.06234 -0.00000 -0.00005 -0.00015 -0.00021 -3.06255 D57 -1.09014 -0.00000 -0.00002 -0.00013 -0.00015 -1.09029 D58 3.08387 0.00000 -0.00001 -0.00009 -0.00010 3.08378 D59 1.00149 -0.00000 -0.00003 -0.00013 -0.00016 1.00133 D60 -3.12002 -0.00000 -0.00005 -0.00009 -0.00014 -3.12015 D61 1.05400 0.00000 -0.00003 -0.00005 -0.00008 1.05391 D62 -1.02839 -0.00000 -0.00005 -0.00009 -0.00014 -1.02853 D63 1.92158 0.00001 -0.00019 -0.00039 -0.00057 1.92100 D64 -1.26035 0.00001 -0.00019 -0.00041 -0.00061 -1.26096 D65 -2.16056 -0.00000 -0.00021 -0.00042 -0.00064 -2.16119 D66 0.94070 -0.00001 -0.00022 -0.00045 -0.00067 0.94003 D67 -0.11445 -0.00000 -0.00020 -0.00044 -0.00064 -0.11509 D68 2.98681 -0.00001 -0.00021 -0.00047 -0.00067 2.98614 D69 0.00743 -0.00000 0.00001 -0.00005 -0.00003 0.00740 D70 -3.13496 0.00000 0.00002 -0.00001 0.00001 -3.13495 D71 3.13907 -0.00000 0.00000 0.00001 0.00001 3.13908 D72 -0.00332 0.00000 0.00000 0.00005 0.00005 -0.00327 D73 3.13500 -0.00000 -0.00002 0.00001 -0.00001 3.13499 D74 0.00258 -0.00000 -0.00002 -0.00001 -0.00004 0.00254 D75 0.00309 -0.00000 -0.00000 -0.00005 -0.00005 0.00304 D76 -3.12933 -0.00000 -0.00001 -0.00007 -0.00008 -3.12940 D77 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14079 D78 0.00138 0.00000 0.00000 0.00000 0.00001 0.00139 D79 0.00157 -0.00000 0.00000 -0.00003 -0.00003 0.00154 D80 -3.13943 -0.00000 0.00000 -0.00004 -0.00003 -3.13947 D81 -0.00121 0.00000 0.00000 0.00003 0.00004 -0.00117 D82 -3.14045 -0.00000 -0.00001 -0.00000 -0.00002 -3.14047 D83 3.13111 0.00000 0.00001 0.00005 0.00006 3.13118 D84 -0.00813 -0.00000 -0.00001 0.00002 0.00001 -0.00812 D85 0.00004 -0.00000 -0.00013 0.00007 -0.00007 -0.00003 D86 3.13847 -0.00001 -0.00011 -0.00029 -0.00041 3.13806 D87 -3.13923 0.00000 0.00008 0.00018 0.00026 -3.13898 D88 -0.00081 -0.00001 0.00010 -0.00018 -0.00008 -0.00089 D89 -3.12011 -0.00001 -0.00004 -0.00349 -0.00353 -3.12364 D90 0.02186 -0.00001 -0.00004 -0.00352 -0.00355 0.01831 D91 0.01907 -0.00001 -0.00026 -0.00361 -0.00387 0.01519 D92 -3.12215 -0.00001 -0.00026 -0.00364 -0.00390 -3.12605 D93 -3.14147 0.00000 0.00001 -0.00001 0.00000 -3.14147 D94 0.00058 0.00000 -0.00000 0.00002 0.00001 0.00059 D95 -0.00048 0.00000 0.00001 -0.00001 0.00001 -0.00047 D96 3.14157 0.00000 -0.00000 0.00002 0.00001 3.14159 D97 3.14132 -0.00000 -0.00002 0.00001 -0.00001 3.14131 D98 -0.00074 -0.00000 0.00000 -0.00002 -0.00001 -0.00075 D99 -0.00260 0.00000 -0.00000 0.00005 0.00005 -0.00255 D100 3.13854 0.00000 0.00002 0.00002 0.00004 3.13857 D101 -3.14128 0.00000 -0.00004 -0.00022 -0.00025 -3.14153 D102 0.00237 -0.00001 -0.00014 -0.00050 -0.00065 0.00173 D103 -0.00006 0.00000 -0.00004 -0.00019 -0.00023 -0.00029 D104 -3.13959 -0.00001 -0.00014 -0.00048 -0.00063 -3.14022 D105 3.14154 -0.00000 0.00007 0.00019 0.00026 -3.14138 D106 0.00002 -0.00000 0.00001 0.00010 0.00011 0.00014 D107 0.00032 0.00000 0.00007 0.00017 0.00024 0.00055 D108 -3.14121 -0.00000 0.00001 0.00008 0.00009 -3.14111 D109 -0.00014 -0.00000 -0.00001 0.00009 0.00008 -0.00006 D110 -3.14097 -0.00000 -0.00003 -0.00005 -0.00008 -3.14105 D111 3.13944 0.00001 0.00009 0.00037 0.00047 3.13990 D112 -0.00140 0.00001 0.00007 0.00024 0.00031 -0.00109 D113 -0.00038 -0.00000 -0.00005 -0.00004 -0.00009 -0.00047 D114 -3.14149 0.00000 -0.00006 -0.00007 -0.00014 3.14155 D115 3.14114 0.00000 0.00001 0.00005 0.00006 3.14120 D116 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00003 D117 0.00008 0.00000 0.00003 0.00004 0.00007 0.00015 D118 3.14106 0.00000 0.00001 0.00001 0.00002 3.14108 D119 3.14091 0.00000 0.00005 0.00018 0.00023 3.14114 D120 -0.00129 0.00000 0.00004 0.00014 0.00018 -0.00112 D121 0.00018 -0.00000 -0.00000 -0.00006 -0.00007 0.00011 D122 -3.14080 -0.00000 0.00001 -0.00003 -0.00002 -3.14082 D123 3.14130 -0.00000 0.00002 -0.00003 -0.00002 3.14128 D124 0.00032 -0.00000 0.00003 -0.00000 0.00003 0.00035 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.016690 0.001800 NO RMS Displacement 0.002481 0.001200 NO Predicted change in Energy=-1.700189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748500 -1.727611 2.540211 2 9 0 -3.575903 -1.150461 1.748559 3 9 0 -7.063853 -1.188972 -1.389528 4 8 0 -0.922273 0.306345 -1.307055 5 7 0 -2.137023 2.075213 0.724512 6 7 0 1.560761 -1.013774 0.210538 7 7 0 -1.826768 2.809932 -0.378386 8 7 0 -3.450824 3.829425 0.807412 9 7 0 8.714382 0.914627 -1.616646 10 6 0 -1.587973 -0.201378 -0.162150 11 6 0 -0.888124 -1.556869 0.219877 12 6 0 -1.445501 0.819851 1.000276 13 6 0 -3.075309 -0.466404 -0.480125 14 6 0 -0.809890 -2.515099 -0.981992 15 6 0 0.482631 -1.377665 0.832872 16 6 0 -3.991121 -0.925380 0.467593 17 6 0 -3.580067 -0.264015 -1.769254 18 6 0 2.666503 -0.972394 1.040204 19 6 0 -5.326563 -1.175720 0.198753 20 6 0 -4.913978 -0.500188 -2.093707 21 6 0 -3.107078 2.702267 1.414896 22 6 0 2.411792 -1.328919 2.341238 23 6 0 -5.760840 -0.952466 -1.097078 24 6 0 3.971015 -0.569909 0.484023 25 6 0 -2.643963 3.847404 -0.284671 26 6 0 5.129838 -0.531787 1.278557 27 6 0 4.076055 -0.212465 -0.870213 28 6 0 6.350354 -0.151657 0.744127 29 6 0 5.292892 0.169430 -1.416100 30 6 0 6.441427 0.202902 -0.611707 31 6 0 7.697064 0.596060 -1.167254 32 1 0 -1.515727 -2.018728 0.983944 33 1 0 -0.387342 1.040387 1.142804 34 1 0 -1.852133 0.424649 1.928428 35 1 0 -0.173312 -2.102957 -1.763706 36 1 0 -1.803120 -2.697383 -1.396035 37 1 0 -0.393035 -3.472373 -0.662255 38 1 0 -1.093307 1.264260 -1.360009 39 1 0 -2.900635 0.080364 -2.536654 40 1 0 -5.995050 -1.529382 0.972183 41 1 0 -5.287427 -0.339249 -3.096646 42 1 0 -3.519584 2.314602 2.333406 43 1 0 3.089568 -1.382933 3.177814 44 1 0 -2.652094 4.634726 -1.022813 45 1 0 5.085521 -0.802100 2.325978 46 1 0 3.190652 -0.237798 -1.490650 47 1 0 7.234127 -0.127860 1.369188 48 1 0 5.358334 0.442270 -2.461980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433991 0.000000 3 F 8.761612 4.692001 0.000000 4 O 4.661535 4.301257 6.321533 0.000000 5 N 5.107296 3.677502 6.276760 2.954957 0.000000 6 N 2.568405 5.363721 8.773532 3.195506 4.845576 7 N 5.978253 4.823700 6.666386 2.819306 1.361049 8 N 7.177574 5.069583 6.562380 4.824586 2.193218 9 N 9.365690 12.908924 15.919467 9.660796 11.161585 10 C 3.884745 2.916064 5.697987 1.418361 2.504095 11 C 2.844580 3.118684 6.392587 2.409203 3.873813 12 C 3.697919 2.996777 6.427473 2.420997 1.459514 13 C 5.033347 2.384442 4.154227 2.432389 2.965020 14 C 3.931237 4.119342 6.405994 2.842330 5.073894 15 C 1.762996 4.166750 7.869186 3.064136 4.335516 16 C 5.234819 1.365262 3.600009 3.752912 3.536558 17 C 6.280931 3.627783 3.624431 2.757319 3.711230 18 C 2.549334 6.284990 10.031467 4.474830 5.697493 19 C 6.534019 2.338235 2.353931 4.884849 4.584556 20 C 7.419125 4.120231 2.364794 4.147653 4.720861 21 C 5.979601 3.895464 6.217926 4.233536 1.345673 22 C 1.721943 6.019602 10.184599 5.205777 5.907083 23 C 7.496815 3.593160 1.356210 5.004041 5.061331 24 C 3.994094 7.674117 11.209895 5.283943 6.660528 25 C 7.111227 5.475508 6.791260 4.067994 2.101452 26 C 4.713585 8.740343 12.499467 6.634448 7.740199 27 C 4.999928 8.141884 11.194678 5.044133 6.810210 28 C 6.090181 10.026818 13.622388 7.570219 8.774673 29 C 6.316855 9.508560 12.431215 6.217629 7.963533 30 C 6.787553 10.380239 13.599078 7.397181 8.881488 31 C 8.211412 11.774213 14.870119 8.625338 10.123040 32 H 2.762868 2.362806 6.091270 3.317654 4.148935 33 H 3.302226 3.915824 7.480545 2.612810 2.075383 34 H 3.430713 2.341946 6.385502 3.368529 2.062750 35 H 4.417501 4.982055 6.960957 2.564022 5.244472 36 H 4.790120 3.927365 5.472720 3.131484 5.233151 37 H 3.821398 4.618869 7.088206 3.869699 5.978321 38 H 5.249310 4.653746 6.454970 0.974504 2.468240 39 H 6.508419 4.509320 4.501055 2.340277 3.898426 40 H 6.926289 2.568777 2.614556 5.856440 5.285718 41 H 8.374611 5.202249 2.606141 4.761722 5.509620 42 H 5.882075 3.514524 6.220700 4.902252 2.134789 43 H 2.450702 6.820947 11.135089 6.250006 6.730135 44 H 8.046025 6.480920 7.315296 4.669899 3.141584 45 H 4.439844 8.687637 12.710702 7.107824 7.937806 46 H 4.942822 7.557228 10.299021 4.152824 6.216195 47 H 6.781877 10.864916 14.600298 8.595212 9.648191 48 H 7.140089 10.004301 12.574651 6.387359 8.306661 6 7 8 9 10 6 N 0.000000 7 N 5.142267 0.000000 8 N 6.994914 2.254560 0.000000 9 N 7.630966 10.781526 12.742227 0.000000 10 C 3.273134 3.028493 4.545068 10.464204 0.000000 11 C 2.508401 4.506432 5.993730 10.084108 1.572606 12 C 3.608805 2.450815 3.621609 10.491925 1.553847 13 C 4.719085 3.507647 4.500324 11.924585 1.543863 14 C 3.048948 5.454754 7.101372 10.142857 2.575045 15 C 1.296950 4.933198 6.525834 8.889121 2.580915 16 C 5.558532 4.399166 4.797455 13.006133 2.587638 17 C 5.559661 3.802332 4.838612 12.351760 2.560302 18 C 1.383012 6.042174 7.780317 6.869974 4.487837 19 C 6.889237 5.335455 5.379623 14.311302 3.880289 20 C 6.891702 4.840464 5.413212 13.709905 3.857785 21 C 6.086720 2.206048 1.325777 12.334214 3.636744 22 C 2.315913 6.518576 7.958103 7.773093 4.851435 23 C 7.437705 5.490818 5.641785 14.604384 4.341778 24 C 2.465996 6.766192 8.633795 5.395942 5.608539 25 C 6.446393 1.323985 1.357938 11.806241 4.186020 26 C 3.756500 7.893473 9.636904 4.829417 6.878502 27 C 2.852512 6.649819 8.706619 4.831312 5.708125 28 C 4.895729 8.769057 10.579041 3.506971 7.990047 29 C 4.239662 7.664115 9.736126 3.507439 7.004013 30 C 5.096793 8.672606 10.631190 2.585107 8.052131 31 C 6.491849 9.809532 11.774098 1.156881 9.373263 32 H 3.327591 5.026793 6.162520 10.955490 2.149769 33 H 2.980571 2.741762 4.156458 9.511665 2.164810 34 H 4.082652 3.318375 3.924919 11.156114 2.198228 35 H 2.844462 5.365585 7.248854 9.387148 2.860463 36 H 4.090392 5.600597 7.083031 11.122640 2.792633 37 H 3.259416 6.450080 8.051475 10.153900 3.518151 38 H 3.834075 1.972473 4.103129 9.817275 1.956440 39 H 5.352406 3.641683 5.053805 11.681225 2.727770 40 H 7.611585 6.166706 5.934396 15.134154 4.740531 41 H 7.634797 5.411325 5.999385 14.135531 4.724006 42 H 6.433860 3.234933 2.151295 12.931851 4.035973 43 H 3.358311 7.375435 8.692768 7.739778 5.867778 44 H 7.153660 2.103883 2.153185 11.974496 5.026032 45 H 4.116288 8.254702 9.829866 5.626728 7.147529 46 H 2.480469 5.974972 8.119889 5.644073 4.959990 47 H 5.857850 9.684237 11.408062 3.491868 8.954321 48 H 4.866619 7.846839 9.988144 3.492960 7.345386 11 12 13 14 15 11 C 0.000000 12 C 2.562906 0.000000 13 C 2.542222 2.549963 0.000000 14 C 1.539095 3.931320 3.095342 0.000000 15 C 1.512232 2.928275 3.900422 2.501618 0.000000 16 C 3.176276 3.132054 1.395543 3.840408 4.511369 17 C 3.588129 3.660797 1.399141 3.655276 4.951443 18 C 3.694579 4.485789 5.961193 4.307496 2.230813 19 C 4.454825 4.437047 2.456044 4.856792 5.847189 20 C 4.762011 4.831725 2.446527 4.705243 6.201469 21 C 4.948946 2.544846 3.692234 6.184097 5.465401 22 C 3.929577 4.614553 6.229952 4.778087 2.449328 23 C 5.083605 5.114895 2.798029 5.192974 6.548773 24 C 4.965390 5.615745 7.112733 5.365633 3.597637 25 C 5.704709 3.500496 4.339724 6.658192 6.190786 26 C 6.195762 6.718590 8.391762 6.657625 4.744542 27 C 5.257261 5.920472 7.166495 5.402506 4.143777 28 C 7.392227 7.860330 9.510046 7.735272 5.995093 29 C 6.622801 7.188036 8.444354 6.681249 5.530822 30 C 7.583578 8.073583 9.541150 7.752821 6.331844 31 C 8.959057 9.398658 10.846428 9.059906 7.742360 32 H 1.091328 2.839494 2.643010 2.146973 2.104095 33 H 2.801485 1.090253 3.482741 4.163506 2.588414 34 H 2.788346 1.087659 2.844515 4.266021 3.146380 35 H 2.178019 4.219106 3.570359 1.089113 2.774621 36 H 2.179257 4.270963 2.726650 1.091405 3.454610 37 H 2.166201 4.721745 4.032817 1.091959 2.718455 38 H 3.239894 2.427443 2.774477 3.808776 3.777840 39 H 3.785393 3.895398 2.135129 3.677583 4.992598 40 H 5.162114 5.120360 3.429871 5.628173 6.480955 41 H 5.642321 5.734865 3.428676 5.408736 7.057831 42 H 5.136134 2.883286 3.980871 6.454480 5.648201 43 H 4.960008 5.491883 7.226773 5.813050 3.506409 44 H 6.556808 4.483529 5.147344 7.383453 7.029859 45 H 6.378853 6.858751 8.636321 6.973729 4.873114 46 H 4.615438 5.368169 6.351038 4.631324 3.745855 47 H 8.326701 8.739004 10.479458 8.713964 6.887115 48 H 7.085701 7.643426 8.710899 6.998813 6.159602 16 17 18 19 20 16 C 0.000000 17 C 2.368512 0.000000 18 C 6.682368 6.885818 0.000000 19 C 1.385045 2.784691 8.039806 0.000000 20 C 2.755487 1.392970 8.216329 2.425272 0.000000 21 C 3.852108 4.377369 6.854032 4.630756 5.082411 22 C 6.683613 7.343878 1.372835 8.030931 8.603630 23 C 2.362379 2.383601 8.694163 1.384781 1.383835 24 C 7.970084 7.886043 1.474139 9.321660 9.251630 25 C 5.015994 4.470351 7.292927 5.715052 5.227536 26 C 9.165395 9.231647 2.513756 10.531711 10.594876 27 C 8.208368 7.708900 2.492794 9.512086 9.077468 28 C 10.374065 10.244168 3.785767 11.734416 11.621530 29 C 9.536237 8.890557 3.772945 10.825434 10.251231 30 C 10.548743 10.098925 4.284879 11.876154 11.473269 31 C 11.899629 11.325892 5.713096 13.214388 12.692457 32 H 2.754924 3.862721 4.311499 3.981163 4.829701 33 H 4.160213 4.513872 3.658931 5.495295 5.773977 34 H 2.920940 4.139187 4.812352 4.198169 5.138851 35 H 4.576138 3.871397 4.147846 5.591691 5.015145 36 H 3.376455 3.036135 5.374790 4.156135 3.871931 37 H 4.550819 4.655768 4.302213 5.509596 5.596594 38 H 4.065953 2.947386 4.989971 5.128713 4.271898 39 H 3.350549 1.081263 6.700390 3.865919 2.141680 40 H 2.152943 3.866364 8.679710 1.081733 3.409933 41 H 3.837676 2.163956 8.987736 3.400129 1.082244 42 H 3.768433 4.846105 7.123509 4.472612 5.428324 43 H 7.595447 8.379110 2.217409 8.930230 9.624184 44 H 5.910083 5.041426 7.998957 6.512012 5.712292 45 H 9.265755 9.599629 2.744789 10.633728 10.936853 46 H 7.475650 6.776499 2.686929 8.733655 8.131270 47 H 11.289602 11.261224 4.656679 12.658549 12.637513 48 H 9.892683 8.992982 4.638160 11.129439 10.322028 21 22 23 24 25 21 C 0.000000 22 C 6.896847 0.000000 23 C 5.168127 8.874438 0.000000 24 C 7.853220 2.540968 9.866876 0.000000 25 C 2.101034 7.697426 5.780456 7.991337 0.000000 26 C 8.850112 3.025307 11.154707 1.405563 9.058310 27 C 8.081756 3.785453 9.867298 1.404548 7.872994 28 C 9.901405 4.410099 12.276496 2.429782 9.896900 29 C 9.218964 4.966223 11.115099 2.429907 8.820504 30 C 10.076105 5.225353 12.266450 2.810835 9.794573 31 C 11.306330 6.629416 13.546883 4.239061 10.875984 32 H 5.000591 4.212302 4.846499 5.696783 6.106865 33 H 3.198881 3.858109 6.153293 4.692795 3.874192 34 H 2.650687 4.628874 5.131094 6.081489 4.152114 35 H 6.465343 4.912480 5.743561 4.957617 6.610480 36 H 6.225581 5.797015 4.335627 6.434392 6.691515 37 H 7.057391 4.634914 5.945783 5.364997 7.667358 38 H 3.717961 5.719224 5.173864 5.693153 3.198986 39 H 4.746761 7.348591 3.364505 7.534382 4.396350 40 H 5.142298 8.519947 2.160910 10.024039 6.459048 41 H 5.861634 9.477763 2.144395 9.929408 5.694134 42 H 1.078937 6.961073 5.240723 8.237093 3.157613 43 H 7.628575 1.078034 9.838177 2.948638 8.498153 44 H 3.143857 8.516152 6.394257 8.557123 1.079258 45 H 8.957083 2.725178 11.374686 2.165372 9.390330 46 H 7.533099 4.059622 8.988596 2.149092 7.223986 47 H 10.721578 5.063826 13.252608 3.409813 10.775650 48 H 9.581282 5.906786 11.289122 3.409999 8.965064 26 27 28 29 30 26 C 0.000000 27 C 2.414464 0.000000 28 C 1.385559 2.789664 0.000000 29 C 2.789170 1.387274 2.426501 0.000000 30 C 2.415187 2.415438 1.404383 1.402606 0.000000 31 C 3.720844 3.722050 2.454809 2.454380 1.428226 32 H 6.816254 6.161859 8.088182 7.543576 8.414157 33 H 5.738417 5.054086 6.853937 6.290598 7.100125 34 H 7.077077 6.586480 8.307556 7.893186 8.676670 35 H 6.312475 4.735970 7.256378 5.929921 7.099216 36 H 7.740100 6.404374 8.805688 7.653261 8.774929 37 H 6.551025 5.535614 7.647115 6.794173 7.760160 38 H 6.993951 5.398419 7.863860 6.479610 7.645827 39 H 8.911737 7.178926 9.818256 8.270275 9.539107 40 H 11.173728 10.322590 12.424135 11.662226 12.656046 41 H 11.300393 9.625376 12.256617 10.725024 12.001453 42 H 9.166632 8.622238 10.296792 9.814291 10.599751 43 H 2.914503 4.327779 4.251070 5.326210 5.301915 44 H 9.620168 8.293765 10.347735 9.122300 10.124337 45 H 1.082647 3.403282 2.127235 3.871695 3.387994 46 H 3.393432 1.081445 3.871094 2.142617 3.396219 47 H 2.144622 3.872402 1.082738 3.408021 2.159102 48 H 3.872030 2.146309 3.408222 1.082862 2.157290 31 32 33 34 35 31 C 0.000000 32 H 9.815309 0.000000 33 H 8.419704 3.264456 0.000000 34 H 10.039910 2.641081 1.772555 0.000000 35 H 8.341659 3.059207 4.286516 4.779025 0.000000 36 H 10.057465 2.491478 4.735087 4.560871 1.773357 37 H 9.069558 2.466474 4.860378 4.901774 1.771094 38 H 8.817839 4.055929 2.610092 3.477726 3.513902 39 H 10.698244 4.326519 4.558146 4.599440 3.578076 40 H 14.020296 4.505989 6.170836 4.679360 6.458073 41 H 13.160333 5.804962 6.624739 6.134832 5.571495 42 H 11.875235 4.961274 3.584982 2.552709 6.891929 43 H 6.635138 5.140626 4.701345 5.408209 5.965185 44 H 11.110210 7.041793 4.768467 5.203318 7.217316 45 H 4.580140 6.845269 5.894649 7.056487 6.787714 46 H 4.594307 5.607613 4.622864 6.128508 3.856116 47 H 2.678042 8.960119 7.713808 9.120205 8.281678 48 H 2.677616 8.073637 6.809186 8.441969 6.129019 36 37 38 39 40 36 H 0.000000 37 H 1.768440 0.000000 38 H 4.024891 4.838692 0.000000 39 H 3.197097 4.735332 2.460190 0.000000 40 H 4.954287 6.150543 6.104968 4.947588 0.000000 41 H 4.537981 6.300619 4.814331 2.487256 4.297967 42 H 6.478809 7.227612 4.542174 5.393737 4.770437 43 H 6.825413 5.589313 6.715349 8.407075 9.349682 44 H 7.390526 8.423681 3.728748 4.805798 7.290514 45 H 8.055982 6.787818 7.485604 9.391625 11.186633 46 H 5.567429 4.898115 4.541536 6.188628 9.597440 47 H 9.793913 8.572406 8.873144 10.863349 13.309133 48 H 7.891773 7.186215 6.596491 8.267232 12.024152 41 42 43 44 45 41 H 0.000000 42 H 6.297115 0.000000 43 H 10.518183 7.620085 0.000000 44 H 5.998849 4.171297 9.317949 0.000000 45 H 11.713971 9.152144 2.246513 10.032157 0.000000 46 H 8.629445 8.134213 4.807921 7.622207 4.298327 47 H 13.295776 11.069672 4.692942 11.231263 2.446743 48 H 10.693259 10.262495 6.347121 9.155046 4.954536 46 47 48 46 H 0.000000 47 H 4.953832 0.000000 48 H 2.470794 4.303661 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): 0.2702939 0.0615901 0.0587177 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 3073.4033613054 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.24D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000015 -0.000152 0.000002 Rot= 1.000000 -0.000045 -0.000009 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2240 2092. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3161 593. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258673 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000003319 -0.000000572 0.000001898 2 9 0.000000992 -0.000000595 -0.000000447 3 9 -0.000006860 0.000000050 -0.000002422 4 8 0.000001493 -0.000005098 0.000003294 5 7 -0.000001001 0.000008864 -0.000005251 6 7 0.000013307 0.000013821 -0.000032774 7 7 -0.000004890 -0.000002199 -0.000001568 8 7 -0.000004871 -0.000005450 -0.000000499 9 7 -0.000026861 -0.000007873 0.000012717 10 6 0.000001539 -0.000001169 -0.000004316 11 6 0.000007635 0.000000553 0.000000759 12 6 -0.000002565 -0.000006240 0.000002922 13 6 0.000004163 0.000002354 0.000001422 14 6 -0.000006289 0.000002170 0.000000380 15 6 -0.000012424 -0.000005332 0.000015063 16 6 -0.000002640 -0.000001514 0.000000840 17 6 0.000003747 0.000001434 0.000001037 18 6 -0.000027189 -0.000013584 0.000008682 19 6 -0.000001432 -0.000000400 -0.000000064 20 6 -0.000004607 -0.000000732 0.000000794 21 6 -0.000000063 0.000001446 0.000001198 22 6 -0.000007161 0.000015899 -0.000001465 23 6 0.000009823 0.000000250 0.000000532 24 6 0.000029639 0.000006882 0.000025168 25 6 0.000007212 0.000004667 0.000008920 26 6 -0.000017322 -0.000015216 0.000009165 27 6 -0.000012736 -0.000010616 0.000015240 28 6 0.000015744 0.000012440 -0.000021649 29 6 -0.000014087 -0.000002093 -0.000010613 30 6 -0.000010069 -0.000003962 0.000017585 31 6 0.000041123 0.000011611 -0.000014013 32 1 0.000000293 -0.000004587 -0.000004469 33 1 0.000001841 0.000001444 0.000002685 34 1 -0.000004620 0.000001924 -0.000002224 35 1 -0.000000789 0.000002488 -0.000003203 36 1 0.000001291 0.000000122 -0.000001650 37 1 0.000000884 0.000000388 -0.000004682 38 1 0.000001153 -0.000002561 -0.000000078 39 1 -0.000003869 -0.000000912 -0.000003331 40 1 0.000001163 -0.000001129 -0.000000027 41 1 0.000001576 0.000001144 -0.000000044 42 1 -0.000000108 -0.000000713 0.000001192 43 1 0.000026491 -0.000017392 0.000005730 44 1 -0.000001279 0.000000502 0.000002613 45 1 0.000003209 0.000009346 -0.000003953 46 1 0.000002026 0.000001402 -0.000015045 47 1 0.000000969 0.000001403 -0.000002716 48 1 -0.000000262 0.000007335 -0.000003334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041123 RMS 0.000009453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047866 RMS 0.000007645 Search for a local minimum. Step number 43 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 27 36 37 38 39 40 41 42 43 DE= -1.74D-07 DEPred=-1.70D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.90D-03 DXMaxT set to 1.33D-01 ITU= 0 0 0 0 1 1 -1 0 -1 0 1 1 1 1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00024 0.00144 0.00270 0.00363 0.00520 Eigenvalues --- 0.00615 0.00884 0.01430 0.01476 0.01540 Eigenvalues --- 0.01616 0.01765 0.01877 0.01975 0.02037 Eigenvalues --- 0.02064 0.02112 0.02129 0.02145 0.02159 Eigenvalues --- 0.02168 0.02168 0.02180 0.02206 0.02228 Eigenvalues --- 0.02240 0.02281 0.02284 0.02307 0.02413 Eigenvalues --- 0.02432 0.02485 0.02868 0.03680 0.04324 Eigenvalues --- 0.04682 0.04798 0.05236 0.05422 0.05504 Eigenvalues --- 0.05627 0.05862 0.06151 0.06357 0.06568 Eigenvalues --- 0.07959 0.08453 0.09175 0.09367 0.11722 Eigenvalues --- 0.12799 0.14033 0.14813 0.15426 0.15575 Eigenvalues --- 0.15968 0.15992 0.15999 0.16011 0.16039 Eigenvalues --- 0.16044 0.16086 0.16137 0.16423 0.17601 Eigenvalues --- 0.18145 0.18881 0.19321 0.20006 0.21445 Eigenvalues --- 0.21886 0.22513 0.22721 0.23156 0.23963 Eigenvalues --- 0.24306 0.24349 0.24525 0.24937 0.25000 Eigenvalues --- 0.25313 0.25743 0.26050 0.26476 0.26638 Eigenvalues --- 0.27119 0.28852 0.29234 0.30344 0.30716 Eigenvalues --- 0.31252 0.32813 0.32845 0.34091 0.34578 Eigenvalues --- 0.34679 0.34833 0.34918 0.35195 0.35384 Eigenvalues --- 0.35504 0.35600 0.35651 0.35696 0.35717 Eigenvalues --- 0.35789 0.35946 0.36117 0.36142 0.36416 Eigenvalues --- 0.36471 0.38855 0.40266 0.41178 0.41715 Eigenvalues --- 0.42001 0.42605 0.43486 0.44313 0.45342 Eigenvalues --- 0.46177 0.46483 0.46979 0.47094 0.47527 Eigenvalues --- 0.47896 0.48591 0.49343 0.49681 0.50559 Eigenvalues --- 0.51637 0.52102 0.53752 0.54203 0.60901 Eigenvalues --- 0.62921 0.64329 1.25535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.37332736D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.43983 -2.00000 1.23369 -1.01707 0.34354 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01945718 RMS(Int)= 0.00017948 Iteration 2 RMS(Cart)= 0.00029902 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33158 0.00001 -0.00006 0.00029 0.00022 3.33180 R2 3.25400 0.00001 -0.00001 0.00005 0.00004 3.25404 R3 2.57997 0.00000 -0.00009 0.00016 0.00007 2.58004 R4 2.56287 0.00001 0.00002 -0.00026 -0.00024 2.56263 R5 2.68031 -0.00000 0.00002 -0.00020 -0.00018 2.68014 R6 1.84155 -0.00000 -0.00003 -0.00006 -0.00009 1.84145 R7 2.57201 -0.00000 0.00010 -0.00019 -0.00009 2.57192 R8 2.75808 0.00001 -0.00009 0.00003 -0.00005 2.75803 R9 2.54295 0.00000 0.00001 0.00007 0.00009 2.54304 R10 2.45088 0.00001 0.00002 0.00003 0.00005 2.45093 R11 2.61351 0.00000 -0.00007 0.00012 0.00005 2.61357 R12 2.50197 0.00000 0.00004 -0.00007 -0.00004 2.50193 R13 2.50536 -0.00000 -0.00001 0.00002 0.00000 2.50536 R14 2.56613 -0.00000 -0.00005 0.00016 0.00010 2.56623 R15 2.18619 -0.00003 -0.00005 0.00017 0.00013 2.18632 R16 2.97179 0.00000 -0.00005 0.00016 0.00011 2.97190 R17 2.93634 0.00000 -0.00003 0.00012 0.00008 2.93643 R18 2.91748 -0.00000 -0.00006 -0.00002 -0.00009 2.91739 R19 2.90847 0.00000 -0.00010 0.00008 -0.00002 2.90844 R20 2.85770 0.00000 0.00002 -0.00005 -0.00003 2.85767 R21 2.06231 -0.00000 -0.00004 0.00004 -0.00001 2.06230 R22 2.06028 0.00000 -0.00000 -0.00000 -0.00000 2.06028 R23 2.05538 -0.00000 0.00000 -0.00001 -0.00001 2.05537 R24 2.63719 0.00000 0.00005 -0.00018 -0.00012 2.63707 R25 2.64399 0.00000 -0.00004 0.00012 0.00007 2.64407 R26 2.05813 0.00000 -0.00001 0.00003 0.00002 2.05815 R27 2.06246 -0.00000 -0.00001 -0.00002 -0.00003 2.06243 R28 2.06350 -0.00000 0.00000 0.00000 0.00001 2.06351 R29 2.61736 -0.00000 -0.00006 0.00005 -0.00001 2.61735 R30 2.63233 0.00000 0.00003 -0.00011 -0.00008 2.63226 R31 2.04329 -0.00000 -0.00001 0.00001 0.00000 2.04330 R32 2.59428 -0.00000 0.00009 -0.00019 -0.00010 2.59418 R33 2.78572 0.00001 0.00006 -0.00014 -0.00009 2.78563 R34 2.61686 0.00000 0.00006 -0.00003 0.00003 2.61689 R35 2.04418 -0.00000 0.00000 0.00001 0.00001 2.04419 R36 2.61507 -0.00000 -0.00006 0.00017 0.00011 2.61518 R37 2.04515 -0.00000 -0.00000 0.00001 0.00001 2.04516 R38 2.03890 -0.00000 0.00000 -0.00002 -0.00002 2.03888 R39 2.03719 0.00002 -0.00007 0.00013 0.00006 2.03725 R40 2.65613 -0.00000 0.00011 -0.00019 -0.00008 2.65605 R41 2.65421 0.00000 -0.00004 0.00000 -0.00004 2.65417 R42 2.03950 -0.00000 0.00001 -0.00002 -0.00001 2.03949 R43 2.61833 0.00002 -0.00005 0.00019 0.00014 2.61847 R44 2.04591 -0.00001 -0.00009 0.00007 -0.00002 2.04589 R45 2.62157 -0.00000 0.00003 -0.00002 0.00001 2.62158 R46 2.04363 0.00001 -0.00001 0.00005 0.00004 2.04367 R47 2.65390 -0.00001 0.00005 -0.00011 -0.00005 2.65385 R48 2.04608 -0.00000 -0.00003 0.00001 -0.00002 2.04606 R49 2.65054 0.00001 -0.00005 0.00011 0.00006 2.65060 R50 2.04631 0.00000 -0.00004 0.00002 -0.00002 2.04629 R51 2.69896 0.00001 -0.00004 0.00006 0.00002 2.69898 A1 1.55860 0.00000 0.00001 -0.00002 -0.00001 1.55860 A2 1.88953 0.00000 -0.00004 0.00002 -0.00001 1.88951 A3 2.10530 0.00001 0.00005 -0.00006 -0.00001 2.10529 A4 1.90552 -0.00000 0.00002 -0.00005 -0.00002 1.90550 A5 2.27236 -0.00001 -0.00007 0.00010 0.00003 2.27240 A6 1.96618 -0.00001 0.00005 -0.00015 -0.00010 1.96607 A7 1.79768 -0.00000 0.00005 -0.00007 -0.00002 1.79766 A8 1.79846 -0.00000 0.00022 -0.00038 -0.00016 1.79830 A9 1.87105 -0.00001 0.00002 -0.00028 -0.00026 1.87079 A10 1.90241 0.00000 -0.00010 0.00016 0.00006 1.90247 A11 1.92555 0.00000 -0.00008 0.00012 0.00003 1.92558 A12 1.92192 0.00001 0.00004 -0.00010 -0.00006 1.92186 A13 1.90795 0.00000 0.00014 -0.00004 0.00010 1.90805 A14 1.93396 -0.00001 -0.00001 0.00012 0.00011 1.93407 A15 1.94933 -0.00002 0.00002 -0.00009 -0.00008 1.94925 A16 1.98201 0.00001 -0.00014 0.00000 -0.00014 1.98187 A17 1.85348 0.00001 0.00001 -0.00005 -0.00005 1.85343 A18 1.92223 0.00000 -0.00004 -0.00007 -0.00011 1.92212 A19 1.88859 0.00000 -0.00003 0.00023 0.00020 1.88879 A20 1.86255 -0.00000 0.00020 0.00001 0.00021 1.86276 A21 1.96114 0.00001 -0.00000 0.00004 0.00004 1.96118 A22 1.88659 -0.00000 -0.00009 0.00008 -0.00001 1.88658 A23 1.87195 -0.00000 0.00015 -0.00018 -0.00002 1.87193 A24 1.89624 0.00000 -0.00004 -0.00013 -0.00016 1.89608 A25 1.94476 -0.00000 0.00001 0.00012 0.00013 1.94488 A26 1.90159 0.00000 -0.00004 0.00007 0.00003 1.90163 A27 2.15173 -0.00000 0.00007 0.00001 0.00008 2.15180 A28 2.10888 0.00000 -0.00006 -0.00000 -0.00007 2.10881 A29 2.02254 -0.00000 -0.00001 -0.00000 -0.00001 2.02253 A30 1.93328 -0.00000 0.00005 -0.00001 0.00004 1.93332 A31 1.93261 0.00000 -0.00004 0.00005 0.00001 1.93262 A32 1.91405 0.00000 -0.00004 -0.00000 -0.00005 1.91400 A33 1.89951 -0.00000 0.00002 -0.00001 0.00001 1.89952 A34 1.89524 -0.00000 -0.00004 0.00006 0.00003 1.89527 A35 1.88817 -0.00000 0.00005 -0.00009 -0.00004 1.88813 A36 1.97689 -0.00000 -0.00001 -0.00000 -0.00001 1.97688 A37 2.10103 0.00003 0.00013 0.00012 0.00024 2.10127 A38 2.20465 -0.00003 -0.00009 -0.00014 -0.00023 2.20441 A39 2.08497 -0.00000 -0.00001 -0.00002 -0.00004 2.08493 A40 2.03259 0.00000 0.00004 -0.00002 0.00002 2.03261 A41 2.16563 0.00000 -0.00002 0.00004 0.00002 2.16565 A42 2.13596 -0.00000 0.00001 -0.00001 0.00000 2.13596 A43 2.06383 0.00001 0.00007 -0.00008 -0.00001 2.06382 A44 2.08336 -0.00000 -0.00008 0.00009 0.00001 2.08337 A45 1.99590 0.00002 -0.00005 0.00021 0.00016 1.99606 A46 2.08214 -0.00004 -0.00006 0.00008 0.00001 2.08215 A47 2.20514 0.00002 0.00011 -0.00029 -0.00018 2.20497 A48 2.04302 -0.00000 0.00004 0.00002 0.00006 2.04308 A49 2.11316 -0.00000 0.00005 -0.00000 0.00005 2.11320 A50 2.12701 0.00000 -0.00009 -0.00002 -0.00011 2.12690 A51 2.06427 0.00000 0.00001 0.00003 0.00004 2.06431 A52 2.11891 -0.00000 -0.00000 0.00002 0.00002 2.11893 A53 2.10001 0.00000 -0.00001 -0.00005 -0.00006 2.09995 A54 1.92623 0.00000 -0.00014 0.00023 0.00009 1.92632 A55 2.14711 -0.00000 0.00001 -0.00007 -0.00006 2.14705 A56 2.20983 -0.00000 0.00013 -0.00016 -0.00003 2.20980 A57 1.92714 -0.00001 -0.00000 -0.00004 -0.00004 1.92710 A58 2.10137 0.00002 -0.00027 0.00024 -0.00003 2.10134 A59 2.25466 -0.00001 0.00027 -0.00020 0.00006 2.25473 A60 2.06574 0.00000 -0.00002 0.00008 0.00006 2.06580 A61 2.08249 -0.00000 0.00005 0.00000 0.00005 2.08254 A62 2.13496 0.00000 -0.00003 -0.00008 -0.00011 2.13485 A63 2.12200 0.00004 0.00012 -0.00021 -0.00009 2.12191 A64 2.09375 -0.00005 -0.00002 0.00001 -0.00000 2.09375 A65 2.06743 0.00000 -0.00010 0.00020 0.00010 2.06753 A66 1.99686 0.00000 -0.00015 0.00026 0.00012 1.99698 A67 2.12690 0.00000 0.00000 -0.00008 -0.00008 2.12682 A68 2.15942 -0.00000 0.00015 -0.00018 -0.00004 2.15938 A69 2.11257 -0.00001 0.00008 -0.00014 -0.00006 2.11251 A70 2.10176 0.00001 -0.00007 0.00004 -0.00003 2.10173 A71 2.06886 0.00000 -0.00002 0.00011 0.00009 2.06894 A72 2.11187 0.00001 0.00004 -0.00006 -0.00002 2.11185 A73 2.07827 0.00001 -0.00004 0.00015 0.00010 2.07837 A74 2.09305 -0.00002 0.00001 -0.00009 -0.00008 2.09296 A75 2.09297 0.00001 -0.00003 0.00001 -0.00003 2.09295 A76 2.09713 0.00000 0.00007 -0.00005 0.00002 2.09715 A77 2.09308 -0.00001 -0.00004 0.00005 0.00001 2.09309 A78 2.09342 -0.00001 0.00004 -0.00008 -0.00004 2.09338 A79 2.09720 0.00000 -0.00002 -0.00001 -0.00004 2.09717 A80 2.09256 0.00000 -0.00001 0.00009 0.00008 2.09264 A81 2.08811 0.00000 -0.00002 0.00007 0.00005 2.08816 A82 2.09675 -0.00001 0.00001 -0.00008 -0.00007 2.09668 A83 2.09832 0.00001 0.00001 0.00001 0.00002 2.09834 A84 3.14105 -0.00000 -0.00032 0.00069 0.00037 3.14142 A85 3.14138 0.00000 0.00024 -0.00075 -0.00051 3.14087 D1 0.00951 -0.00000 0.00030 0.00005 0.00035 0.00986 D2 3.11570 -0.00000 0.00100 -0.00071 0.00029 3.11599 D3 -0.00500 0.00000 -0.00013 0.00032 0.00019 -0.00480 D4 3.13975 0.00001 0.00093 0.00215 0.00308 -3.14035 D5 -2.77200 -0.00000 0.00041 0.00017 0.00058 -2.77141 D6 -0.69207 0.00001 0.00041 -0.00001 0.00040 -0.69167 D7 1.43520 -0.00000 0.00028 0.00032 0.00060 1.43580 D8 3.14081 0.00000 -0.00023 -0.00023 -0.00046 3.14035 D9 -0.00309 0.00000 0.00029 -0.00020 0.00009 -0.00301 D10 -1.00836 -0.00000 -0.00008 -0.00075 -0.00083 -1.00920 D11 1.08391 0.00000 -0.00019 -0.00083 -0.00102 1.08289 D12 3.13188 -0.00000 -0.00020 -0.00080 -0.00100 3.13088 D13 2.13608 -0.00000 -0.00072 -0.00079 -0.00151 2.13457 D14 -2.05483 0.00000 -0.00083 -0.00087 -0.00170 -2.05653 D15 -0.00685 -0.00000 -0.00084 -0.00084 -0.00168 -0.00853 D16 -0.00058 -0.00000 0.00022 -0.00006 0.00016 -0.00042 D17 -3.13706 -0.00000 -0.00017 0.00050 0.00034 -3.13672 D18 3.13841 -0.00000 0.00080 -0.00002 0.00078 3.13919 D19 0.00193 -0.00000 0.00042 0.00054 0.00095 0.00289 D20 -0.01124 0.00000 -0.00038 -0.00042 -0.00080 -0.01204 D21 -3.11493 0.00000 -0.00114 0.00040 -0.00074 -3.11567 D22 0.00741 0.00000 0.00029 0.00068 0.00097 0.00838 D23 -3.13663 0.00000 -0.00045 -0.00030 -0.00075 -3.13738 D24 0.00587 -0.00000 -0.00071 0.00040 -0.00031 0.00556 D25 -3.13915 -0.00000 0.00006 -0.00002 0.00004 -3.13910 D26 0.00389 -0.00000 -0.00061 0.00028 -0.00033 0.00356 D27 3.14014 -0.00000 -0.00021 -0.00031 -0.00051 3.13963 D28 -0.00625 0.00000 0.00084 -0.00043 0.00041 -0.00584 D29 3.13885 -0.00000 0.00005 -0.00001 0.00004 3.13889 D30 -0.91591 -0.00000 -0.00030 -0.00059 -0.00089 -0.91680 D31 1.27067 -0.00000 -0.00046 -0.00076 -0.00121 1.26946 D32 -2.97112 0.00000 -0.00028 -0.00078 -0.00106 -2.97218 D33 -2.98323 -0.00001 -0.00021 -0.00057 -0.00078 -2.98400 D34 -0.79665 -0.00001 -0.00036 -0.00074 -0.00110 -0.79775 D35 1.24474 -0.00000 -0.00019 -0.00076 -0.00095 1.24380 D36 1.17140 -0.00000 -0.00032 -0.00063 -0.00095 1.17045 D37 -2.92521 -0.00000 -0.00047 -0.00080 -0.00127 -2.92648 D38 -0.88381 0.00000 -0.00030 -0.00082 -0.00112 -0.88493 D39 1.14406 0.00000 0.00039 -0.00032 0.00007 1.14413 D40 -0.94259 0.00000 0.00053 -0.00035 0.00017 -0.94242 D41 -3.03775 0.00000 0.00059 -0.00044 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-0.00003 -0.00005 -3.14084 D78 0.00139 -0.00000 -0.00003 0.00002 -0.00001 0.00138 D79 0.00154 0.00000 0.00008 -0.00017 -0.00009 0.00145 D80 -3.13947 0.00000 0.00007 -0.00012 -0.00005 -3.13952 D81 -0.00117 -0.00000 -0.00008 -0.00000 -0.00009 -0.00126 D82 -3.14047 -0.00000 -0.00007 0.00008 0.00001 -3.14046 D83 3.13118 -0.00000 -0.00015 0.00008 -0.00006 3.13111 D84 -0.00812 -0.00000 -0.00014 0.00016 0.00003 -0.00809 D85 -0.00003 -0.00000 -0.00005 -0.00063 -0.00068 -0.00071 D86 3.13806 -0.00001 -0.00123 -0.00266 -0.00389 3.13416 D87 -3.13898 -0.00000 0.00075 0.00044 0.00118 -3.13779 D88 -0.00089 -0.00001 -0.00043 -0.00160 -0.00203 -0.00293 D89 -3.12364 -0.00001 -0.01311 -0.01941 -0.03252 3.12703 D90 0.01831 -0.00001 -0.01316 -0.01986 -0.03301 -0.01471 D91 0.01519 -0.00001 -0.01394 -0.02052 -0.03447 -0.01927 D92 -3.12605 -0.00001 -0.01399 -0.02097 -0.03496 3.12218 D93 -3.14147 0.00000 0.00010 -0.00016 -0.00006 -3.14153 D94 0.00059 0.00000 -0.00006 0.00009 0.00002 0.00061 D95 -0.00047 0.00000 0.00011 -0.00021 -0.00010 -0.00057 D96 3.14159 0.00000 -0.00005 0.00004 -0.00001 3.14157 D97 3.14131 -0.00000 -0.00010 0.00025 0.00015 3.14146 D98 -0.00075 -0.00000 0.00007 -0.00001 0.00006 -0.00069 D99 -0.00255 -0.00000 -0.00011 0.00017 0.00005 -0.00250 D100 3.13857 -0.00000 0.00006 -0.00009 -0.00003 3.13854 D101 -3.14153 0.00000 -0.00088 -0.00096 -0.00185 3.13981 D102 0.00173 -0.00000 -0.00206 -0.00194 -0.00400 -0.00227 D103 -0.00029 0.00000 -0.00084 -0.00052 -0.00136 -0.00165 D104 -3.14022 -0.00000 -0.00201 -0.00150 -0.00351 3.13946 D105 -3.14138 -0.00000 0.00085 0.00077 0.00162 -3.13976 D106 0.00014 -0.00000 0.00052 0.00072 0.00123 0.00137 D107 0.00055 -0.00000 0.00081 0.00034 0.00114 0.00170 D108 -3.14111 -0.00000 0.00047 0.00028 0.00075 -3.14036 D109 -0.00006 -0.00000 0.00031 0.00032 0.00063 0.00057 D110 -3.14105 -0.00000 -0.00017 -0.00018 -0.00035 -3.14139 D111 3.13990 0.00000 0.00146 0.00128 0.00274 -3.14054 D112 -0.00109 0.00000 0.00099 0.00078 0.00176 0.00068 D113 -0.00047 0.00000 -0.00025 0.00004 -0.00021 -0.00068 D114 3.14155 0.00000 -0.00047 0.00003 -0.00044 3.14111 D115 3.14120 0.00000 0.00009 0.00010 0.00019 3.14138 D116 0.00003 0.00000 -0.00013 0.00008 -0.00004 -0.00001 D117 0.00015 0.00000 0.00026 0.00007 0.00033 0.00048 D118 3.14108 0.00000 -0.00000 0.00006 0.00006 3.14114 D119 3.14114 0.00000 0.00074 0.00057 0.00131 -3.14074 D120 -0.00112 0.00000 0.00047 0.00056 0.00104 -0.00008 D121 0.00011 -0.00000 -0.00029 -0.00025 -0.00054 -0.00043 D122 -3.14082 -0.00000 -0.00003 -0.00024 -0.00027 -3.14109 D123 3.14128 -0.00000 -0.00008 -0.00024 -0.00031 3.14096 D124 0.00035 -0.00000 0.00019 -0.00023 -0.00004 0.00031 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.128661 0.001800 NO RMS Displacement 0.019485 0.001200 NO Predicted change in Energy=-6.785119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749625 -1.732791 2.536723 2 9 0 -3.577249 -1.156735 1.745013 3 9 0 -7.062696 -1.184764 -1.395949 4 8 0 -0.921718 0.311663 -1.303256 5 7 0 -2.138220 2.073596 0.733447 6 7 0 1.560621 -1.013321 0.208220 7 7 0 -1.826574 2.812593 -0.366139 8 7 0 -3.453663 3.826510 0.820498 9 7 0 8.716001 0.907379 -1.620140 10 6 0 -1.588219 -0.199908 -0.160648 11 6 0 -0.888105 -1.556490 0.217235 12 6 0 -1.446757 0.817400 1.005394 13 6 0 -3.075188 -0.464244 -0.480681 14 6 0 -0.809847 -2.510965 -0.987601 15 6 0 0.482809 -1.378742 0.830257 16 6 0 -3.991571 -0.927017 0.464541 17 6 0 -3.579012 -0.257182 -1.769475 18 6 0 2.666536 -0.972966 1.037751 19 6 0 -5.326708 -1.176822 0.193716 20 6 0 -4.912564 -0.492502 -2.095845 21 6 0 -3.109968 2.697438 1.424449 22 6 0 2.412694 -1.332985 2.337937 23 6 0 -5.760136 -0.948847 -1.101594 24 6 0 3.970941 -0.569932 0.481835 25 6 0 -2.644602 3.849155 -0.269938 26 6 0 5.122008 -0.495693 1.284966 27 6 0 4.083802 -0.249263 -0.880929 28 6 0 6.343082 -0.117506 0.750236 29 6 0 5.301155 0.130546 -1.427137 30 6 0 6.442225 0.199210 -0.614342 31 6 0 7.698447 0.590108 -1.170192 32 1 0 -1.515525 -2.020642 0.980057 33 1 0 -0.388703 1.037564 1.149264 34 1 0 -1.853914 0.419067 1.931971 35 1 0 -0.174011 -2.095990 -1.768436 36 1 0 -1.803163 -2.692748 -1.401620 37 1 0 -0.392134 -3.468904 -0.670978 38 1 0 -1.092479 1.269754 -1.352912 39 1 0 -2.899071 0.090266 -2.535043 40 1 0 -5.995718 -1.533619 0.965257 41 1 0 -5.285291 -0.327935 -3.098472 42 1 0 -3.523564 2.306202 2.340940 43 1 0 3.091457 -1.391533 3.173450 44 1 0 -2.651971 4.639161 -1.005206 45 1 0 5.070756 -0.734016 2.339802 46 1 0 3.204216 -0.301888 -1.507924 47 1 0 7.220822 -0.065268 1.382013 48 1 0 5.372741 0.374422 -2.479736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436269 0.000000 3 F 8.763481 4.691990 0.000000 4 O 4.660324 4.301160 6.321352 0.000000 5 N 5.106861 3.678193 6.277077 2.955071 0.000000 6 N 2.568517 5.364700 8.772933 3.194081 4.846271 7 N 5.976950 4.824665 6.667559 2.819858 1.361004 8 N 7.177666 5.069786 6.561298 4.824440 2.193325 9 N 9.365530 12.911577 15.918373 9.661311 11.167522 10 C 3.884721 2.916042 5.697877 1.418267 2.504141 11 C 2.844867 3.118558 6.392660 2.408946 3.873859 12 C 3.697640 2.997206 6.427588 2.421012 1.459487 13 C 5.034196 2.384391 4.154165 2.432302 2.965239 14 C 3.931713 4.118207 6.404972 2.842426 5.073931 15 C 1.763114 4.167750 7.869451 3.063012 4.335643 16 C 5.236616 1.365300 3.599954 3.752789 3.537074 17 C 6.281550 3.627785 3.624360 2.757200 3.711203 18 C 2.549274 6.286401 10.031237 4.472824 5.697352 19 C 6.536101 2.338276 2.353880 4.884716 4.585082 20 C 7.420201 4.120251 2.364772 4.147496 4.720883 21 C 5.980012 3.895608 6.216928 4.233288 1.345718 22 C 1.721964 6.021797 10.185621 5.203984 5.906775 23 C 7.498594 3.593242 1.356084 5.003982 5.061700 24 C 3.993956 7.675619 11.209159 5.282223 6.661337 25 C 7.110291 5.476202 6.791745 4.068159 2.101384 26 C 4.713283 8.736458 12.495165 6.623998 7.721161 27 C 4.999793 8.149281 11.197536 5.054526 6.834870 28 C 6.089946 10.024098 13.618371 7.561636 8.759777 29 C 6.316695 9.515550 12.433657 6.226741 7.986731 30 C 6.787307 10.382437 13.598132 7.396953 8.885601 31 C 8.211163 11.776723 14.869179 8.625688 10.128405 32 H 2.763507 2.362668 6.092225 3.317494 4.148656 33 H 3.300864 3.916208 7.480577 2.612640 2.075349 34 H 3.431419 2.342645 6.385823 3.368563 2.062706 35 H 4.418078 4.980819 6.958668 2.563641 5.244329 36 H 4.790490 3.925305 5.471447 3.132588 5.233432 37 H 3.821917 4.618235 7.087967 3.869486 5.978338 38 H 5.247655 4.653930 6.455230 0.974455 2.468326 39 H 6.508404 4.509304 4.501001 2.340136 3.898143 40 H 6.928840 2.568862 2.614467 5.856338 5.286400 41 H 8.375515 5.202275 2.606128 4.761581 5.509538 42 H 5.883191 3.514248 6.219055 4.901832 2.134788 43 H 2.450726 6.824017 11.136830 6.248788 6.731289 44 H 8.044743 6.481686 7.316098 4.670101 3.141494 45 H 4.439426 8.678736 12.703530 7.090491 7.901418 46 H 4.942840 7.569717 10.305410 4.176322 6.261652 47 H 6.781620 10.859162 14.594150 8.582174 9.622216 48 H 7.139917 10.014753 12.579576 6.403770 8.344236 6 7 8 9 10 6 N 0.000000 7 N 5.142042 0.000000 8 N 6.995848 2.254673 0.000000 9 N 7.630953 10.786485 12.750637 0.000000 10 C 3.273056 3.028894 4.544730 10.465809 0.000000 11 C 2.508262 4.506655 5.993555 10.083921 1.572664 12 C 3.609896 2.450746 3.621685 10.496817 1.553892 13 C 4.718770 3.508535 4.499653 11.925261 1.543817 14 C 3.048286 5.455293 7.100885 10.140363 2.575015 15 C 1.296974 4.932738 6.526144 8.889108 2.580833 16 C 5.558775 4.400218 4.797090 13.007432 2.587595 17 C 5.558674 3.803144 4.837377 12.350945 2.560247 18 C 1.383039 6.040646 7.780681 6.869942 4.487396 19 C 6.889285 5.336647 5.379079 14.311941 3.880237 20 C 6.890725 4.841370 5.411776 13.708528 3.857703 21 C 6.087967 2.206029 1.325778 12.342098 3.636325 22 C 2.316011 6.516842 7.958464 7.772856 4.851195 23 C 7.437288 5.492015 5.640770 14.603870 4.341795 24 C 2.465989 6.765480 8.635285 5.395956 5.608384 25 C 6.446410 1.323965 1.357992 11.812721 4.186024 26 C 3.756434 7.871067 9.614536 4.829600 6.870549 27 C 2.852450 6.676265 8.736141 4.831306 5.717785 28 C 4.895733 8.750717 10.561079 3.507110 7.983861 29 C 4.239625 7.689188 9.765185 3.507405 7.012608 30 C 5.096754 8.675507 10.636948 2.585186 8.053147 31 C 6.491834 9.813866 11.781625 1.156949 9.374725 32 H 3.327627 5.026844 6.162064 10.955293 2.149782 33 H 2.981871 2.741286 4.156956 9.517468 2.164727 34 H 4.084373 3.318287 3.924951 11.161499 2.198358 35 H 2.843992 5.365779 7.248083 9.384803 2.860087 36 H 4.089878 5.601924 7.082562 11.120318 2.792932 37 H 3.258240 6.450407 8.051119 10.149427 3.518152 38 H 3.832558 1.973061 4.103158 9.818809 1.956312 39 H 5.350911 3.642177 5.052400 11.679666 2.727689 40 H 7.611969 6.167976 5.934137 15.135304 4.740516 41 H 7.633510 5.412142 5.997716 14.133211 4.723933 42 H 6.435578 3.234886 2.151272 12.940395 4.035355 43 H 3.358436 7.374985 8.694996 7.739444 5.868181 44 H 7.153243 2.103815 2.153208 11.980615 5.026076 45 H 4.116151 8.214239 9.786338 5.627000 7.132985 46 H 2.480461 6.025986 8.172672 5.643997 4.979255 47 H 5.857855 9.653678 11.375669 3.492067 8.944111 48 H 4.866538 7.889367 10.035630 3.492898 7.359551 11 12 13 14 15 11 C 0.000000 12 C 2.562936 0.000000 13 C 2.542325 2.550062 0.000000 14 C 1.539082 3.931373 3.094802 0.000000 15 C 1.512216 2.928641 3.900539 2.501498 0.000000 16 C 3.176302 3.132346 1.395478 3.839397 4.511970 17 C 3.588342 3.660756 1.399180 3.655016 4.951252 18 C 3.694486 4.486161 5.960858 4.307288 2.230778 19 C 4.454873 4.437315 2.455997 4.855665 5.847773 20 C 4.762213 4.831702 2.446529 4.704751 6.201414 21 C 4.948732 2.544881 3.691471 6.183526 5.465927 22 C 3.929708 4.614670 6.230261 4.778243 2.449418 23 C 5.083820 5.115102 2.798093 5.192164 6.549139 24 C 4.965244 5.616962 7.112351 5.364959 3.597588 25 C 5.704701 3.500406 4.339957 6.658265 6.190479 26 C 6.195709 6.704554 8.385256 6.664292 4.744334 27 C 5.256869 5.939955 7.173392 5.392075 4.143794 28 C 7.392215 7.849888 9.504693 7.740357 5.994991 29 C 6.622462 7.205782 8.450602 6.671965 5.530844 30 C 7.583387 8.077236 9.541446 7.750931 6.331780 31 C 8.958891 9.403169 10.847040 9.057652 7.742325 32 H 1.091324 2.838989 2.643610 2.147108 2.104237 33 H 2.801285 1.090251 3.482721 4.163605 2.588404 34 H 2.788536 1.087655 2.844756 4.266036 3.147407 35 H 2.178045 4.219225 3.568996 1.089126 2.774718 36 H 2.179244 4.271052 2.726244 1.091391 3.454497 37 H 2.166157 4.721743 4.032737 1.091962 2.718089 38 H 3.239565 2.427291 2.774648 3.808827 3.776544 39 H 3.785607 3.895206 2.135159 3.677749 4.992027 40 H 5.162148 5.120737 3.429839 5.626910 6.481784 41 H 5.642561 5.734793 3.428698 5.408419 7.057626 42 H 5.135773 2.883287 3.979693 6.453568 5.649071 43 H 4.960175 5.493199 7.227727 5.812714 3.506532 44 H 6.556804 4.483404 5.147717 7.383633 7.029291 45 H 6.378855 6.831216 8.624633 6.986462 4.872747 46 H 4.614899 5.403806 6.364942 4.611231 3.746032 47 H 8.326773 8.720542 10.470750 8.722852 6.886978 48 H 7.085215 7.671239 8.721645 6.984005 6.159633 16 17 18 19 20 16 C 0.000000 17 C 2.368483 0.000000 18 C 6.682894 6.884747 0.000000 19 C 1.385042 2.784654 8.040268 0.000000 20 C 2.755469 1.392930 8.215414 2.425263 0.000000 21 C 3.851664 4.376177 6.854882 4.630176 5.081096 22 C 6.684985 7.343618 1.372783 8.032460 8.603734 23 C 2.362430 2.383646 8.694032 1.384796 1.383895 24 C 7.970534 7.884669 1.474093 9.321889 9.250249 25 C 5.016533 4.470317 7.291851 5.715690 5.227578 26 C 9.160593 9.224655 2.513613 10.527604 10.588793 27 C 8.214699 7.714162 2.492733 9.516981 9.081288 28 C 10.370245 10.237988 3.785692 11.730979 11.615953 29 C 9.542098 8.895218 3.772881 10.829952 10.254531 30 C 10.549714 10.097912 4.284768 11.876625 11.471903 31 C 11.900863 11.325110 5.712997 13.215028 12.691197 32 H 2.755463 3.863638 4.311680 3.981895 4.830762 33 H 4.160418 4.513698 3.659119 5.495495 5.773833 34 H 2.921450 4.139321 4.813716 4.198654 5.139027 35 H 4.574543 3.869787 4.147840 5.589741 5.013208 36 H 3.374832 3.036600 5.374606 4.154335 3.871873 37 H 4.550444 4.655969 4.301735 5.509207 5.596740 38 H 4.066161 2.947525 4.987509 5.128985 4.272066 39 H 3.350511 1.081265 6.698604 3.865885 2.141651 40 H 2.152972 3.866332 8.680682 1.081737 3.409911 41 H 3.837664 2.163938 8.986432 3.400121 1.082251 42 H 3.767441 4.844536 7.125208 4.471393 5.426521 43 H 7.597582 8.379405 2.217424 8.932549 9.624868 44 H 5.910755 5.041596 7.997260 6.512856 5.712595 45 H 9.256329 9.588119 2.744578 10.625866 10.927030 46 H 7.487372 6.788415 2.686988 8.742869 8.140276 47 H 11.282824 11.251894 4.656603 12.652593 12.629215 48 H 9.902164 9.002071 4.638072 11.136962 10.328912 21 22 23 24 25 21 C 0.000000 22 C 6.897721 0.000000 23 C 5.167173 8.875420 0.000000 24 C 7.855158 2.540767 9.866342 0.000000 25 C 2.100943 7.696221 5.780919 7.991177 0.000000 26 C 8.830683 3.024928 11.149981 1.405520 9.034138 27 C 8.108523 3.785254 9.871233 1.404526 7.902010 28 C 9.886285 4.409777 12.272257 2.429769 9.876923 29 C 9.244862 4.965975 11.118599 2.429880 8.848854 30 C 10.081776 5.225007 12.265932 2.810770 9.798527 31 C 11.313480 6.629060 13.546459 4.239008 10.881659 32 H 5.000001 4.212791 4.847550 5.696850 6.106703 33 H 3.199405 3.857495 6.153412 4.694253 3.874049 34 H 2.650703 4.630166 5.131498 6.083581 4.151999 35 H 6.464620 4.912791 5.741552 4.957136 6.610149 36 H 6.224830 5.797128 4.334610 6.433819 6.692176 37 H 7.056997 4.634952 5.945718 5.363715 7.667361 38 H 3.717832 5.716891 5.174203 5.691130 3.199254 39 H 4.745461 7.347545 3.364555 7.532230 4.395987 40 H 5.142009 8.522083 2.160863 10.024804 6.459871 41 H 5.860181 9.477533 2.144418 9.927487 5.694025 42 H 1.078928 6.962962 5.239145 8.239905 3.157525 43 H 7.631275 1.078068 9.839851 2.948442 8.498477 44 H 3.143767 8.514338 6.394984 8.556221 1.079252 45 H 8.918352 2.724714 11.366512 2.165307 9.345745 46 H 7.580480 4.059595 8.996847 2.149153 7.278216 47 H 10.693903 5.063496 13.245916 3.409799 10.741426 48 H 9.622651 5.906529 11.295631 3.409949 9.013033 26 27 28 29 30 26 C 0.000000 27 C 2.414477 0.000000 28 C 1.385634 2.789696 0.000000 29 C 2.789224 1.387281 2.426540 0.000000 30 C 2.415209 2.415441 1.404354 1.402637 0.000000 31 C 3.720860 3.722079 2.454745 2.454430 1.428238 32 H 6.817278 6.160642 8.089032 7.542501 8.414014 33 H 5.721646 5.077491 6.841808 6.311498 7.104557 34 H 7.065330 6.604207 8.299106 7.909606 8.680897 35 H 6.319180 4.725150 7.261584 5.920422 7.097497 36 H 7.746147 6.395162 8.810429 7.644801 8.773235 37 H 6.562885 5.517623 7.656033 6.778005 7.756722 38 H 6.978184 5.415170 7.850814 6.494756 7.646131 39 H 8.903568 7.184141 9.810892 8.274828 9.537336 40 H 11.170646 10.327376 12.421658 11.666719 12.657024 41 H 11.294005 9.628270 12.250546 10.727367 11.999309 42 H 9.149405 8.647709 10.283745 9.839083 10.606134 43 H 2.914110 4.327530 4.250668 5.325870 5.301460 44 H 9.594080 8.323627 10.325620 9.151931 10.127702 45 H 1.082637 3.403259 2.127350 3.871741 3.388038 46 H 3.393483 1.081464 3.871145 2.142588 3.396218 47 H 2.144691 3.872422 1.082727 3.408048 2.159073 48 H 3.872073 2.146283 3.408266 1.082850 2.157358 31 32 33 34 35 31 C 0.000000 32 H 9.815134 0.000000 33 H 8.425087 3.263584 0.000000 34 H 10.044913 2.640612 1.772572 0.000000 35 H 8.339581 3.059338 4.286983 4.779184 0.000000 36 H 10.055411 2.491354 4.735286 4.560570 1.773361 37 H 9.065445 2.466857 4.860200 4.901884 1.771124 38 H 8.819052 4.055664 2.609616 3.477630 3.513470 39 H 10.696730 4.327362 4.557788 4.599422 3.576780 40 H 14.021431 4.506611 6.171179 4.679963 6.456130 41 H 13.158211 5.806099 6.624531 6.134959 5.569578 42 H 11.883037 4.960424 3.585650 2.552698 6.890992 43 H 6.634642 5.141112 4.702059 5.410752 5.965046 44 H 11.115449 7.041716 4.768189 5.203182 7.216999 45 H 4.580187 6.847146 5.861875 7.031855 6.800013 46 H 4.594327 5.605364 4.665174 6.159329 3.833938 47 H 2.677946 8.961518 7.692547 9.104277 8.290519 48 H 2.677748 8.071847 6.841319 8.466977 6.113537 36 37 38 39 40 36 H 0.000000 37 H 1.768406 0.000000 38 H 4.026023 4.838428 0.000000 39 H 3.198567 4.735732 2.460162 0.000000 40 H 4.952091 6.150021 6.105290 4.947558 0.000000 41 H 4.538377 6.300904 4.814485 2.487246 4.297938 42 H 6.477348 7.226988 4.541910 5.392177 4.769515 43 H 6.825081 5.588426 6.713845 8.406488 9.352703 44 H 7.391516 8.423734 3.729051 4.805612 7.291542 45 H 8.067567 6.810843 7.459001 9.378790 11.180143 46 H 5.549897 4.864585 4.577736 6.201521 9.605861 47 H 9.802273 8.588166 8.852856 10.852637 13.304385 48 H 7.878037 7.160764 6.623475 8.276876 12.031229 41 42 43 44 45 41 H 0.000000 42 H 6.295202 0.000000 43 H 10.518467 7.623964 0.000000 44 H 5.999015 4.171220 9.317586 0.000000 45 H 11.704163 9.116209 2.246091 9.985020 0.000000 46 H 8.637259 8.177953 4.807837 7.678646 4.298337 47 H 13.287084 11.044693 4.692534 11.193860 2.446909 48 H 10.699056 10.301211 6.346760 9.206424 4.954571 46 47 48 46 H 0.000000 47 H 4.953872 0.000000 48 H 2.470692 4.303701 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): 0.2702137 0.0615557 0.0587355 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 3073.2979671250 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000132 -0.000830 -0.000018 Rot= 1.000000 -0.000596 -0.000054 0.000091 Ang= -0.07 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1647 1000. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3398 3182. Error on total polarization charges = 0.01977 SCF Done: E(RB3LYP) = -1795.82258718 A.U. after 12 cycles NFock= 12 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 -0.000024803 0.000008722 -0.000038390 2 9 -0.000006927 0.000004028 -0.000019201 3 9 -0.000077365 -0.000008614 -0.000017693 4 8 -0.000003092 0.000033421 -0.000027840 5 7 -0.000035902 0.000021508 0.000032230 6 7 0.000005438 -0.000010078 0.000041200 7 7 0.000004691 0.000011654 -0.000009556 8 7 0.000105036 -0.000021256 -0.000005138 9 7 -0.000151328 -0.000075487 0.000081514 10 6 0.000024590 -0.000050881 0.000039117 11 6 -0.000017273 0.000042213 0.000017665 12 6 0.000006762 -0.000010420 -0.000005225 13 6 0.000007429 0.000023213 -0.000044120 14 6 -0.000003261 -0.000016843 0.000009503 15 6 0.000016698 -0.000026189 0.000017939 16 6 -0.000005013 -0.000012635 0.000045600 17 6 0.000024877 0.000007856 0.000021165 18 6 -0.000019906 0.000016314 -0.000024754 19 6 -0.000033107 -0.000000652 -0.000007541 20 6 -0.000054400 -0.000020778 0.000010399 21 6 -0.000010561 -0.000038283 0.000008322 22 6 -0.000034272 -0.000000615 0.000036270 23 6 0.000128481 0.000019720 0.000006562 24 6 0.000018097 -0.000021226 0.000015019 25 6 -0.000056518 0.000024428 -0.000040093 26 6 0.000054205 0.000013232 -0.000018189 27 6 0.000008729 0.000019875 -0.000018263 28 6 -0.000047347 -0.000020920 0.000006898 29 6 -0.000009311 -0.000009064 0.000012647 30 6 0.000008049 -0.000018990 0.000001763 31 6 0.000142533 0.000102601 -0.000093711 32 1 0.000009904 -0.000021733 -0.000002113 33 1 -0.000001431 0.000010429 0.000011962 34 1 -0.000009367 -0.000011693 -0.000005147 35 1 -0.000004018 -0.000003573 0.000008289 36 1 -0.000006705 0.000002660 -0.000005206 37 1 0.000002445 0.000000072 -0.000011113 38 1 0.000004416 0.000028087 -0.000019221 39 1 -0.000005445 -0.000000988 -0.000001933 40 1 0.000008041 -0.000001461 0.000004007 41 1 0.000005671 0.000002468 0.000002046 42 1 -0.000011739 -0.000011969 -0.000000145 43 1 0.000010557 -0.000012270 -0.000011290 44 1 -0.000002626 0.000007896 0.000002089 45 1 0.000005939 0.000011886 -0.000003490 46 1 0.000015421 0.000010063 0.000002682 47 1 0.000006592 0.000004096 0.000002605 48 1 0.000007113 0.000000176 -0.000008119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151328 RMS 0.000033577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185626 RMS 0.000019412 Search for a local minimum. Step number 44 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 35 27 36 37 38 39 40 41 42 43 44 DE= -4.47D-07 DEPred=-6.79D-07 R= 6.59D-01 Trust test= 6.59D-01 RLast= 6.84D-02 DXMaxT set to 1.33D-01 ITU= 0 0 0 0 0 1 1 -1 0 -1 0 1 1 1 1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00016 0.00140 0.00176 0.00336 0.00508 Eigenvalues --- 0.00656 0.00885 0.01439 0.01478 0.01548 Eigenvalues --- 0.01630 0.01755 0.01901 0.01983 0.02042 Eigenvalues --- 0.02077 0.02123 0.02130 0.02137 0.02162 Eigenvalues --- 0.02166 0.02171 0.02182 0.02209 0.02227 Eigenvalues --- 0.02239 0.02281 0.02284 0.02314 0.02428 Eigenvalues --- 0.02436 0.02491 0.02887 0.03754 0.04386 Eigenvalues --- 0.04708 0.04782 0.05327 0.05476 0.05593 Eigenvalues --- 0.05611 0.05944 0.06289 0.06511 0.06605 Eigenvalues --- 0.07931 0.08358 0.09190 0.09273 0.11690 Eigenvalues --- 0.13189 0.13680 0.15005 0.15256 0.15592 Eigenvalues --- 0.15973 0.15988 0.16000 0.16012 0.16026 Eigenvalues --- 0.16049 0.16094 0.16104 0.16685 0.17514 Eigenvalues --- 0.18161 0.18879 0.19110 0.19608 0.21582 Eigenvalues --- 0.22000 0.22472 0.22686 0.22851 0.23979 Eigenvalues --- 0.24147 0.24382 0.24469 0.24939 0.24997 Eigenvalues --- 0.25161 0.25696 0.26107 0.26481 0.26607 Eigenvalues --- 0.26785 0.27518 0.28737 0.29180 0.30879 Eigenvalues --- 0.31192 0.31576 0.33327 0.34343 0.34485 Eigenvalues --- 0.34644 0.34788 0.34834 0.35038 0.35333 Eigenvalues --- 0.35497 0.35582 0.35646 0.35688 0.35720 Eigenvalues --- 0.35790 0.35851 0.35862 0.36090 0.36205 Eigenvalues --- 0.36440 0.36602 0.40813 0.40921 0.41402 Eigenvalues --- 0.42079 0.42405 0.42960 0.44250 0.45497 Eigenvalues --- 0.46022 0.46422 0.46886 0.47112 0.47562 Eigenvalues --- 0.47765 0.48276 0.48739 0.49525 0.50033 Eigenvalues --- 0.51007 0.51635 0.53846 0.54034 0.58851 Eigenvalues --- 0.62629 0.64382 1.25608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.05165095D-07. 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 9 DidBck=T Rises=F RFO-DIIS coefs: 0.43448 1.17279 -2.00000 1.25830 0.24793 RFO-DIIS coefs: -0.11351 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00666646 RMS(Int)= 0.00001931 Iteration 2 RMS(Cart)= 0.00003189 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33180 -0.00004 -0.00004 -0.00030 -0.00034 3.33146 R2 3.25404 0.00001 -0.00010 0.00015 0.00005 3.25409 R3 2.58004 -0.00002 0.00001 -0.00016 -0.00015 2.57989 R4 2.56263 0.00008 0.00012 0.00014 0.00026 2.56288 R5 2.68014 0.00006 0.00007 0.00018 0.00025 2.68039 R6 1.84145 0.00003 0.00006 0.00003 0.00009 1.84154 R7 2.57192 0.00005 -0.00001 0.00007 0.00006 2.57199 R8 2.75803 0.00000 0.00012 -0.00009 0.00003 2.75806 R9 2.54304 -0.00004 -0.00009 0.00005 -0.00004 2.54299 R10 2.45093 -0.00000 -0.00003 0.00001 -0.00002 2.45090 R11 2.61357 -0.00001 0.00003 -0.00011 -0.00008 2.61348 R12 2.50193 0.00001 -0.00002 0.00011 0.00009 2.50202 R13 2.50536 -0.00000 0.00007 -0.00016 -0.00009 2.50527 R14 2.56623 -0.00003 0.00003 -0.00019 -0.00016 2.56608 R15 2.18632 -0.00019 -0.00003 -0.00014 -0.00018 2.18614 R16 2.97190 0.00001 -0.00010 0.00004 -0.00006 2.97184 R17 2.93643 -0.00002 -0.00006 -0.00008 -0.00014 2.93629 R18 2.91739 0.00001 -0.00001 0.00017 0.00015 2.91755 R19 2.90844 0.00001 -0.00002 0.00003 0.00001 2.90845 R20 2.85767 0.00001 -0.00002 0.00009 0.00007 2.85775 R21 2.06230 0.00000 0.00002 -0.00002 -0.00000 2.06230 R22 2.06028 0.00000 0.00000 0.00001 0.00002 2.06029 R23 2.05537 0.00000 0.00002 -0.00002 -0.00000 2.05537 R24 2.63707 0.00003 -0.00000 0.00023 0.00023 2.63730 R25 2.64407 -0.00002 0.00001 -0.00014 -0.00013 2.64394 R26 2.05815 -0.00001 -0.00001 -0.00004 -0.00005 2.05810 R27 2.06243 0.00001 0.00003 -0.00002 0.00001 2.06244 R28 2.06351 -0.00000 0.00001 -0.00003 -0.00002 2.06349 R29 2.61735 0.00000 0.00006 -0.00012 -0.00006 2.61729 R30 2.63226 0.00002 0.00002 0.00011 0.00012 2.63238 R31 2.04330 -0.00000 0.00000 -0.00001 -0.00001 2.04329 R32 2.59418 0.00003 0.00003 0.00013 0.00016 2.59434 R33 2.78563 0.00006 -0.00004 0.00032 0.00029 2.78592 R34 2.61689 -0.00001 -0.00007 0.00012 0.00005 2.61693 R35 2.04419 -0.00000 -0.00001 0.00000 -0.00000 2.04418 R36 2.61518 -0.00003 0.00001 -0.00020 -0.00019 2.61499 R37 2.04516 -0.00000 -0.00001 0.00000 -0.00001 2.04515 R38 2.03888 0.00001 0.00002 0.00000 0.00002 2.03890 R39 2.03725 -0.00000 -0.00004 -0.00003 -0.00007 2.03718 R40 2.65605 0.00002 0.00002 0.00013 0.00015 2.65620 R41 2.65417 0.00003 -0.00001 0.00013 0.00012 2.65429 R42 2.03949 0.00001 0.00001 -0.00001 0.00000 2.03949 R43 2.61847 -0.00003 -0.00005 -0.00012 -0.00017 2.61830 R44 2.04589 -0.00001 0.00003 -0.00006 -0.00003 2.04586 R45 2.62158 -0.00001 0.00002 -0.00005 -0.00003 2.62155 R46 2.04367 -0.00001 -0.00001 -0.00009 -0.00009 2.04358 R47 2.65385 -0.00000 0.00001 0.00006 0.00007 2.65392 R48 2.04606 0.00001 0.00001 0.00002 0.00002 2.04608 R49 2.65060 -0.00002 -0.00002 -0.00008 -0.00010 2.65050 R50 2.04629 0.00001 -0.00001 0.00004 0.00003 2.04633 R51 2.69898 0.00000 -0.00001 -0.00002 -0.00003 2.69895 A1 1.55860 0.00000 -0.00001 0.00002 0.00001 1.55860 A2 1.88951 0.00004 -0.00004 -0.00013 -0.00018 1.88933 A3 2.10529 0.00001 0.00012 0.00011 0.00023 2.10552 A4 1.90550 0.00001 0.00001 0.00011 0.00012 1.90562 A5 2.27240 -0.00002 -0.00013 -0.00022 -0.00035 2.27204 A6 1.96607 0.00003 0.00006 0.00010 0.00016 1.96623 A7 1.79766 0.00000 0.00009 -0.00021 -0.00012 1.79755 A8 1.79830 0.00006 0.00008 0.00008 0.00016 1.79846 A9 1.87079 0.00002 0.00020 -0.00000 0.00020 1.87099 A10 1.90247 -0.00001 0.00001 -0.00024 -0.00023 1.90224 A11 1.92558 -0.00000 0.00000 0.00012 0.00013 1.92571 A12 1.92186 0.00000 -0.00001 0.00017 0.00016 1.92202 A13 1.90805 -0.00001 -0.00004 -0.00012 -0.00017 1.90789 A14 1.93407 -0.00001 -0.00015 0.00007 -0.00007 1.93400 A15 1.94925 -0.00001 0.00008 -0.00005 0.00003 1.94928 A16 1.98187 0.00002 0.00006 0.00009 0.00014 1.98201 A17 1.85343 0.00001 0.00002 0.00002 0.00004 1.85347 A18 1.92212 0.00001 0.00010 -0.00000 0.00010 1.92222 A19 1.88879 -0.00001 -0.00015 -0.00004 -0.00019 1.88859 A20 1.86276 -0.00001 -0.00014 -0.00001 -0.00015 1.86261 A21 1.96118 -0.00002 -0.00004 -0.00005 -0.00010 1.96108 A22 1.88658 -0.00000 0.00000 0.00014 0.00014 1.88672 A23 1.87193 0.00001 -0.00000 -0.00013 -0.00013 1.87180 A24 1.89608 0.00002 0.00017 -0.00009 0.00008 1.89617 A25 1.94488 -0.00001 -0.00011 0.00001 -0.00010 1.94479 A26 1.90163 -0.00000 -0.00003 0.00014 0.00011 1.90174 A27 2.15180 -0.00002 -0.00002 -0.00019 -0.00021 2.15159 A28 2.10881 0.00002 0.00005 0.00012 0.00017 2.10898 A29 2.02253 -0.00000 -0.00003 0.00007 0.00004 2.02257 A30 1.93332 -0.00000 0.00003 -0.00011 -0.00008 1.93324 A31 1.93262 -0.00000 -0.00002 -0.00006 -0.00008 1.93254 A32 1.91400 0.00001 0.00006 0.00001 0.00007 1.91408 A33 1.89952 0.00000 -0.00003 0.00003 -0.00000 1.89952 A34 1.89527 -0.00001 -0.00007 0.00008 0.00001 1.89528 A35 1.88813 -0.00000 0.00002 0.00006 0.00007 1.88821 A36 1.97688 -0.00000 -0.00001 0.00002 0.00002 1.97690 A37 2.10127 -0.00003 -0.00022 0.00023 0.00001 2.10128 A38 2.20441 0.00003 0.00024 -0.00025 -0.00001 2.20440 A39 2.08493 0.00000 0.00000 0.00001 0.00001 2.08494 A40 2.03261 0.00000 -0.00003 0.00008 0.00005 2.03266 A41 2.16565 -0.00000 0.00003 -0.00009 -0.00006 2.16559 A42 2.13596 -0.00000 0.00000 -0.00002 -0.00001 2.13595 A43 2.06382 0.00001 0.00009 -0.00006 0.00003 2.06385 A44 2.08337 -0.00000 -0.00009 0.00007 -0.00002 2.08335 A45 1.99606 -0.00003 -0.00012 -0.00011 -0.00023 1.99583 A46 2.08215 -0.00000 0.00006 -0.00011 -0.00005 2.08210 A47 2.20497 0.00004 0.00006 0.00021 0.00027 2.20524 A48 2.04308 -0.00001 -0.00003 -0.00003 -0.00005 2.04303 A49 2.11320 -0.00000 -0.00008 0.00012 0.00004 2.11324 A50 2.12690 0.00001 0.00011 -0.00010 0.00002 2.12692 A51 2.06431 0.00000 0.00000 -0.00005 -0.00005 2.06426 A52 2.11893 -0.00001 -0.00006 0.00007 0.00000 2.11894 A53 2.09995 0.00000 0.00006 -0.00002 0.00004 2.09999 A54 1.92632 -0.00003 -0.00005 -0.00009 -0.00014 1.92618 A55 2.14705 0.00001 -0.00001 0.00012 0.00011 2.14716 A56 2.20980 0.00002 0.00007 -0.00003 0.00003 2.20984 A57 1.92710 0.00000 0.00008 -0.00004 0.00004 1.92714 A58 2.10134 0.00001 -0.00007 -0.00004 -0.00011 2.10123 A59 2.25473 -0.00001 -0.00000 0.00006 0.00006 2.25479 A60 2.06580 -0.00001 0.00001 -0.00012 -0.00011 2.06569 A61 2.08254 -0.00001 -0.00003 0.00001 -0.00003 2.08252 A62 2.13485 0.00002 0.00002 0.00011 0.00013 2.13498 A63 2.12191 0.00004 -0.00005 0.00034 0.00029 2.12220 A64 2.09375 -0.00002 0.00013 -0.00021 -0.00008 2.09366 A65 2.06753 -0.00003 -0.00008 -0.00013 -0.00021 2.06732 A66 1.99698 -0.00004 -0.00013 0.00011 -0.00003 1.99695 A67 2.12682 0.00003 0.00012 -0.00013 -0.00001 2.12681 A68 2.15938 0.00002 0.00001 0.00003 0.00004 2.15942 A69 2.11251 0.00001 0.00005 0.00003 0.00008 2.11259 A70 2.10173 0.00000 -0.00003 0.00023 0.00020 2.10193 A71 2.06894 -0.00001 -0.00002 -0.00026 -0.00028 2.06866 A72 2.11185 0.00001 0.00003 0.00005 0.00008 2.11193 A73 2.07837 0.00000 -0.00004 -0.00006 -0.00009 2.07828 A74 2.09296 -0.00002 0.00001 0.00001 0.00001 2.09298 A75 2.09295 0.00001 0.00002 0.00005 0.00008 2.09302 A76 2.09715 -0.00000 -0.00005 0.00005 0.00001 2.09716 A77 2.09309 -0.00001 0.00002 -0.00011 -0.00008 2.09300 A78 2.09338 0.00000 0.00003 0.00004 0.00007 2.09344 A79 2.09717 0.00001 0.00001 -0.00002 -0.00001 2.09715 A80 2.09264 -0.00001 -0.00004 -0.00001 -0.00005 2.09259 A81 2.08816 -0.00000 -0.00006 -0.00004 -0.00010 2.08806 A82 2.09668 0.00001 0.00008 -0.00004 0.00005 2.09673 A83 2.09834 -0.00000 -0.00003 0.00008 0.00005 2.09839 A84 3.14142 -0.00003 -0.00009 -0.00032 -0.00041 3.14101 A85 3.14087 0.00004 0.00001 0.00060 0.00061 3.14148 D1 0.00986 -0.00000 -0.00029 0.00035 0.00006 0.00992 D2 3.11599 -0.00000 0.00018 0.00032 0.00051 3.11650 D3 -0.00480 0.00000 0.00002 0.00003 0.00005 -0.00476 D4 -3.14035 0.00001 -0.00158 0.00302 0.00144 -3.13891 D5 -2.77141 -0.00000 -0.00124 -0.00236 -0.00360 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D24 0.00556 0.00002 0.00006 0.00041 0.00047 0.00604 D25 -3.13910 -0.00001 0.00001 -0.00003 -0.00002 -3.13913 D26 0.00356 0.00003 0.00008 0.00039 0.00047 0.00403 D27 3.13963 0.00001 0.00036 0.00036 0.00072 3.14035 D28 -0.00584 -0.00003 -0.00009 -0.00051 -0.00060 -0.00644 D29 3.13889 -0.00000 -0.00003 -0.00006 -0.00009 3.13880 D30 -0.91680 -0.00001 0.00066 -0.00047 0.00019 -0.91661 D31 1.26946 0.00001 0.00091 -0.00045 0.00046 1.26992 D32 -2.97218 0.00001 0.00079 -0.00040 0.00038 -2.97180 D33 -2.98400 -0.00002 0.00053 -0.00027 0.00026 -2.98374 D34 -0.79775 -0.00000 0.00079 -0.00025 0.00054 -0.79721 D35 1.24380 -0.00000 0.00066 -0.00020 0.00046 1.24425 D36 1.17045 0.00000 0.00075 -0.00039 0.00036 1.17081 D37 -2.92648 0.00001 0.00101 -0.00037 0.00064 -2.92584 D38 -0.88493 0.00001 0.00088 -0.00033 0.00055 -0.88438 D39 1.14413 -0.00001 0.00037 0.00048 0.00085 1.14499 D40 -0.94242 -0.00001 0.00028 0.00040 0.00068 -0.94174 D41 -3.03759 -0.00002 0.00027 0.00028 0.00055 -3.03704 D42 -3.09141 0.00002 0.00062 0.00043 0.00105 -3.09036 D43 1.10522 0.00002 0.00052 0.00035 0.00087 1.10609 D44 -0.98995 0.00001 0.00051 0.00023 0.00074 -0.98921 D45 -0.97818 0.00000 0.00045 0.00044 0.00090 -0.97729 D46 -3.06474 0.00000 0.00036 0.00036 0.00072 -3.06402 D47 1.12327 -0.00000 0.00035 0.00024 0.00059 1.12386 D48 -3.10220 0.00001 0.00054 0.00008 0.00062 -3.10158 D49 0.04975 0.00001 0.00055 0.00027 0.00082 0.05057 D50 1.12785 -0.00001 0.00032 0.00009 0.00041 1.12825 D51 -2.00339 -0.00001 0.00033 0.00028 0.00060 -2.00278 D52 -0.99351 -0.00000 0.00046 -0.00010 0.00037 -0.99315 D53 2.15844 -0.00000 0.00047 0.00009 0.00056 2.15900 D54 1.12826 0.00001 0.00095 0.00038 0.00133 1.12959 D55 -0.98090 0.00001 0.00098 0.00045 0.00144 -0.97947 D56 -3.06328 0.00001 0.00093 0.00042 0.00135 -3.06193 D57 -1.09072 -0.00001 0.00073 0.00031 0.00104 -1.08968 D58 3.08330 -0.00001 0.00076 0.00038 0.00115 3.08445 D59 1.00093 -0.00001 0.00071 0.00035 0.00106 1.00198 D60 -3.12089 0.00000 0.00093 0.00034 0.00128 -3.11961 D61 1.05313 0.00001 0.00096 0.00042 0.00138 1.05452 D62 -1.02924 0.00000 0.00091 0.00038 0.00129 -1.02795 D63 1.92059 0.00000 -0.00043 -0.00085 -0.00128 1.91931 D64 -1.26144 0.00000 0.00011 -0.00087 -0.00076 -1.26220 D65 -2.16191 0.00000 -0.00019 -0.00086 -0.00104 -2.16295 D66 0.93925 0.00000 0.00035 -0.00088 -0.00053 0.93872 D67 -0.11551 -0.00001 -0.00039 -0.00091 -0.00131 -0.11681 D68 2.98565 -0.00001 0.00014 -0.00093 -0.00079 2.98486 D69 0.00739 0.00000 -0.00004 0.00000 -0.00004 0.00736 D70 -3.13491 -0.00000 -0.00008 0.00012 0.00004 -3.13487 D71 3.13910 0.00000 -0.00005 -0.00018 -0.00022 3.13888 D72 -0.00321 0.00000 -0.00008 -0.00006 -0.00014 -0.00335 D73 3.13504 -0.00000 0.00002 -0.00015 -0.00013 3.13491 D74 0.00257 0.00000 0.00003 -0.00016 -0.00014 0.00244 D75 0.00307 -0.00000 0.00002 0.00003 0.00005 0.00312 D76 -3.12940 -0.00000 0.00003 0.00002 0.00005 -3.12935 D77 -3.14084 -0.00000 0.00004 0.00015 0.00019 -3.14065 D78 0.00138 -0.00000 0.00000 0.00012 0.00012 0.00149 D79 0.00145 0.00000 0.00007 0.00004 0.00011 0.00156 D80 -3.13952 0.00000 0.00004 0.00000 0.00004 -3.13948 D81 -0.00126 0.00000 0.00004 0.00002 0.00006 -0.00120 D82 -3.14046 -0.00000 -0.00002 -0.00006 -0.00008 -3.14054 D83 3.13111 0.00000 0.00003 0.00003 0.00006 3.13118 D84 -0.00809 -0.00000 -0.00003 -0.00005 -0.00008 -0.00817 D85 -0.00071 -0.00000 0.00025 -0.00039 -0.00014 -0.00085 D86 3.13416 -0.00001 0.00203 -0.00372 -0.00169 3.13247 D87 -3.13779 0.00001 -0.00065 0.00155 0.00091 -3.13689 D88 -0.00293 -0.00000 0.00113 -0.00178 -0.00065 -0.00357 D89 3.12703 0.00000 0.01364 -0.02361 -0.00997 3.11706 D90 -0.01471 0.00001 0.01384 -0.02367 -0.00983 -0.02454 D91 -0.01927 -0.00001 0.01458 -0.02564 -0.01106 -0.03033 D92 3.12218 -0.00000 0.01478 -0.02570 -0.01092 3.11126 D93 -3.14153 0.00000 0.00003 0.00009 0.00012 -3.14141 D94 0.00061 -0.00000 -0.00000 0.00001 0.00001 0.00062 D95 -0.00057 0.00000 0.00007 0.00013 0.00019 -0.00037 D96 3.14157 -0.00000 0.00003 0.00005 0.00009 -3.14153 D97 3.14146 -0.00000 -0.00009 -0.00012 -0.00020 3.14125 D98 -0.00069 -0.00000 -0.00005 -0.00004 -0.00009 -0.00078 D99 -0.00250 -0.00000 -0.00003 -0.00004 -0.00006 -0.00256 D100 3.13854 0.00000 0.00000 0.00004 0.00004 3.13859 D101 3.13981 -0.00000 0.00074 -0.00147 -0.00074 3.13907 D102 -0.00227 -0.00000 0.00178 -0.00327 -0.00149 -0.00376 D103 -0.00165 -0.00000 0.00054 -0.00141 -0.00087 -0.00252 D104 3.13946 -0.00001 0.00158 -0.00321 -0.00163 3.13783 D105 -3.13976 0.00000 -0.00067 0.00140 0.00073 -3.13903 D106 0.00137 0.00000 -0.00048 0.00091 0.00042 0.00179 D107 0.00170 0.00001 -0.00048 0.00135 0.00087 0.00257 D108 -3.14036 0.00000 -0.00029 0.00085 0.00056 -3.13980 D109 0.00057 0.00000 -0.00022 0.00058 0.00036 0.00093 D110 -3.14139 -0.00000 0.00020 -0.00034 -0.00014 -3.14154 D111 -3.14054 0.00000 -0.00124 0.00234 0.00110 -3.13945 D112 0.00068 0.00000 -0.00082 0.00142 0.00060 0.00127 D113 -0.00068 -0.00000 0.00010 -0.00044 -0.00035 -0.00103 D114 3.14111 -0.00000 0.00015 -0.00055 -0.00040 3.14072 D115 3.14138 -0.00000 -0.00009 0.00006 -0.00003 3.14135 D116 -0.00001 -0.00000 -0.00004 -0.00005 -0.00009 -0.00009 D117 0.00048 0.00000 -0.00017 0.00036 0.00019 0.00067 D118 3.14114 -0.00000 -0.00006 -0.00004 -0.00010 3.14104 D119 -3.14074 0.00000 -0.00059 0.00127 0.00068 -3.14005 D120 -0.00008 0.00000 -0.00048 0.00087 0.00039 0.00032 D121 -0.00043 0.00000 0.00023 -0.00042 -0.00019 -0.00062 D122 -3.14109 0.00000 0.00012 -0.00002 0.00010 -3.14099 D123 3.14096 -0.00000 0.00018 -0.00032 -0.00014 3.14082 D124 0.00031 0.00000 0.00007 0.00008 0.00015 0.00046 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.043741 0.001800 NO RMS Displacement 0.006667 0.001200 NO Predicted change in Energy=-3.740318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748765 -1.733396 2.534815 2 9 0 -3.576352 -1.157599 1.743888 3 9 0 -7.062736 -1.184467 -1.396044 4 8 0 -0.921858 0.314577 -1.303527 5 7 0 -2.139866 2.072935 0.735584 6 7 0 1.561098 -1.012857 0.207279 7 7 0 -1.831856 2.812378 -0.364768 8 7 0 -3.454021 3.826311 0.828482 9 7 0 8.718515 0.901708 -1.619799 10 6 0 -1.588108 -0.198845 -0.161436 11 6 0 -0.887717 -1.555732 0.214698 12 6 0 -1.446854 0.817171 1.005657 13 6 0 -3.075136 -0.463308 -0.481482 14 6 0 -0.809045 -2.508595 -0.991391 15 6 0 0.482971 -1.378663 0.828517 16 6 0 -3.991143 -0.927060 0.463801 17 6 0 -3.579330 -0.255693 -1.769970 18 6 0 2.666574 -0.972496 1.037322 19 6 0 -5.326245 -1.177081 0.193165 20 6 0 -4.912943 -0.491322 -2.096142 21 6 0 -3.108847 2.696702 1.430483 22 6 0 2.411921 -1.333226 2.337241 23 6 0 -5.759997 -0.948443 -1.101946 24 6 0 3.971461 -0.569928 0.481798 25 6 0 -2.649323 3.849114 -0.265071 26 6 0 5.119975 -0.484143 1.287569 27 6 0 4.087403 -0.261212 -0.883533 28 6 0 6.341399 -0.107395 0.752856 29 6 0 5.305223 0.117059 -1.429723 30 6 0 6.443711 0.196671 -0.614403 31 6 0 7.700366 0.586173 -1.170215 32 1 0 -1.515198 -2.021195 0.976669 33 1 0 -0.388925 1.038182 1.149206 34 1 0 -1.853224 0.417340 1.931933 35 1 0 -0.172130 -2.092979 -1.770970 36 1 0 -1.802130 -2.688888 -1.406629 37 1 0 -0.392415 -3.467325 -0.675774 38 1 0 -1.095751 1.272134 -1.353534 39 1 0 -2.899735 0.092443 -2.535525 40 1 0 -5.994977 -1.534585 0.964617 41 1 0 -5.286011 -0.326246 -3.098552 42 1 0 -3.519592 2.304956 2.348050 43 1 0 3.090330 -1.393348 3.172882 44 1 0 -2.659109 4.639535 -0.999865 45 1 0 5.066417 -0.711529 2.344688 46 1 0 3.209835 -0.322235 -1.512510 47 1 0 7.217035 -0.046061 1.386752 48 1 0 5.379177 0.351275 -2.484369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434383 0.000000 3 F 8.761993 4.691990 0.000000 4 O 4.660262 4.301207 6.321872 0.000000 5 N 5.105837 3.676482 6.276078 2.955223 0.000000 6 N 2.568362 5.364282 8.773289 3.195260 4.847511 7 N 5.977562 4.821869 6.663363 2.819286 1.361037 8 N 7.175327 5.068756 6.563477 4.825929 2.193162 9 N 9.365975 12.911967 15.920115 9.663412 11.172467 10 C 3.884017 2.915919 5.698005 1.418401 2.504010 11 C 2.844746 3.118604 6.392432 2.409196 3.873812 12 C 3.696547 2.996575 6.427507 2.420858 1.459503 13 C 5.033229 2.384435 4.154208 2.432585 2.964542 14 C 3.932154 4.118851 6.405131 2.842614 5.073849 15 C 1.762933 4.167119 7.869185 3.063694 4.336063 16 C 5.235074 1.365219 3.599995 3.753081 3.535684 17 C 6.280699 3.627760 3.624439 2.757704 3.711114 18 C 2.549400 6.285509 10.031234 4.473586 5.698032 19 C 6.534414 2.338215 2.353941 4.885054 4.583649 20 C 7.419127 4.120222 2.364783 4.148068 4.720598 21 C 5.977164 3.895179 6.219804 4.234649 1.345695 22 C 1.721992 6.020160 10.184727 5.204279 5.906437 23 C 7.497077 3.593163 1.356219 5.004342 5.060691 24 C 3.994284 7.675136 11.209703 5.283399 6.663141 25 C 7.109907 5.473798 6.789274 4.068842 2.101349 26 C 4.714204 8.734293 12.494425 6.622346 7.716775 27 C 4.999892 8.151073 11.200029 5.059705 6.844608 28 C 6.090715 10.022318 13.617954 7.560534 8.757054 29 C 6.316886 9.517297 12.436298 6.231491 7.996459 30 C 6.787867 10.382546 13.599361 7.398676 8.889355 31 C 8.211723 11.776974 14.870620 8.627531 10.132754 32 H 2.763363 2.362790 6.091392 3.317706 4.148522 33 H 3.300893 3.915966 7.480522 2.612187 2.075474 34 H 3.429210 2.342000 6.385940 3.368413 2.062622 35 H 4.417819 4.981755 6.960345 2.564550 5.244963 36 H 4.791139 3.926636 5.471505 3.131502 5.232409 37 H 3.823177 4.618122 7.086847 3.870034 5.978294 38 H 5.249257 4.653064 6.453030 0.974502 2.468983 39 H 6.507963 4.509301 4.501055 2.340760 3.898706 40 H 6.926984 2.568877 2.614462 5.856655 5.284746 41 H 8.374570 5.202241 2.606113 4.762205 5.509528 42 H 5.878949 3.515326 6.224804 4.903453 2.134836 43 H 2.450650 6.822188 11.135684 6.249232 6.731307 44 H 8.044987 6.478910 7.312174 4.670709 3.141470 45 H 4.440999 8.675102 12.701696 7.086734 7.891322 46 H 4.942578 7.573262 10.309351 4.185701 6.277744 47 H 6.782600 10.856347 14.592867 8.579583 9.615912 48 H 7.139942 10.017802 12.583487 6.410833 8.358721 6 7 8 9 10 6 N 0.000000 7 N 5.145075 0.000000 8 N 6.996775 2.254623 0.000000 9 N 7.631014 10.795187 12.756097 0.000000 10 C 3.273540 3.027907 4.545707 10.467306 0.000000 11 C 2.508279 4.506391 5.994083 10.083852 1.572630 12 C 3.610289 2.450948 3.621468 10.499280 1.553817 13 C 4.719223 3.505636 4.501154 11.926828 1.543898 14 C 3.048216 5.454499 7.102033 10.139007 2.575017 15 C 1.296962 4.934286 6.526229 8.889236 2.580959 16 C 5.558826 4.396868 4.797502 13.008504 2.587623 17 C 5.559389 3.800174 4.840497 12.353101 2.560386 18 C 1.382996 6.043757 7.780350 6.870147 4.487524 19 C 6.889316 5.332713 5.379850 14.313053 3.880253 20 C 6.891368 4.837891 5.415149 13.710728 3.857870 21 C 6.088140 2.206132 1.325733 12.345554 3.637450 22 C 2.315874 6.518936 7.956535 7.773430 4.850818 23 C 7.437516 5.487941 5.642903 14.605428 4.341787 24 C 2.466049 6.770167 8.636254 5.396012 5.608945 25 C 6.448994 1.324014 1.357909 11.821599 4.186034 26 C 3.756616 7.869258 9.607506 4.829375 6.868725 27 C 2.852552 6.689820 8.747108 4.831322 5.721602 28 C 4.895793 8.750786 10.556041 3.506916 7.982566 29 C 4.239688 7.703036 9.776625 3.507472 7.016150 30 C 5.096864 8.682698 10.640550 2.585078 8.054299 31 C 6.491918 9.821812 11.786163 1.156855 9.376014 32 H 3.327508 5.026246 6.162330 10.955085 2.149781 33 H 2.982713 2.742616 4.155880 9.520056 2.164730 34 H 4.083809 3.318359 3.924441 11.162933 2.198219 35 H 2.843275 5.366062 7.250238 9.382674 2.860653 36 H 4.089631 5.599132 7.083239 11.118533 2.792244 37 H 3.258897 6.450068 8.051915 10.148334 3.518122 38 H 3.836165 1.972780 4.104444 9.824862 1.956346 39 H 5.351980 3.640137 5.056239 11.682345 2.727914 40 H 7.611835 6.164003 5.934155 15.136101 4.740537 41 H 7.634321 5.408856 6.001793 14.135817 4.724126 42 H 6.434610 3.235014 2.151257 12.941568 4.036976 43 H 3.358292 7.377738 8.693076 7.740384 5.867904 44 H 7.156597 2.103853 2.153154 11.991913 5.025926 45 H 4.116621 8.206414 9.771833 5.626500 7.129249 46 H 2.480517 6.046632 8.191316 5.644032 4.986069 47 H 5.857941 9.649918 11.365666 3.491712 8.941519 48 H 4.866574 7.908775 10.053668 3.493084 7.364897 11 12 13 14 15 11 C 0.000000 12 C 2.562990 0.000000 13 C 2.542215 2.550002 0.000000 14 C 1.539087 3.931376 3.094895 0.000000 15 C 1.512255 2.928701 3.900526 2.501623 0.000000 16 C 3.176245 3.131988 1.395598 3.839868 4.511614 17 C 3.588006 3.660955 1.399113 3.654618 4.951312 18 C 3.694571 4.486001 5.960979 4.307575 2.230850 19 C 4.454702 4.436987 2.456036 4.856048 5.847333 20 C 4.761869 4.831882 2.446517 4.704449 6.201362 21 C 4.949217 2.544668 3.693563 6.184633 5.465540 22 C 3.929670 4.613834 6.229747 4.778693 2.449318 23 C 5.083449 5.114937 2.798001 5.192130 6.548773 24 C 4.965356 5.617527 7.112932 5.364882 3.597753 25 C 5.704891 3.500480 4.338793 6.658425 6.191676 26 C 6.196105 6.700458 8.383902 6.666734 4.744754 27 C 5.256777 5.946423 7.176660 5.388652 4.143880 28 C 7.392389 7.847013 9.503757 7.741899 5.995250 29 C 6.622300 7.211919 8.453780 6.668618 5.530908 30 C 7.583414 8.079025 9.542625 7.750036 6.331992 31 C 8.958845 9.405287 10.848373 9.056470 7.742500 32 H 1.091324 2.839336 2.643222 2.146968 2.104157 33 H 2.801872 1.090260 3.482721 4.163926 2.589244 34 H 2.788210 1.087653 2.844852 4.265821 3.146580 35 H 2.177975 4.219425 3.570161 1.089101 2.774299 36 H 2.179196 4.270573 2.725738 1.091396 3.454599 37 H 2.166207 4.721859 4.032227 1.091951 2.718768 38 H 3.240286 2.428178 2.773120 3.808839 3.778946 39 H 3.785290 3.895647 2.135116 3.677055 4.992358 40 H 5.162067 5.120338 3.429914 5.627482 6.481254 41 H 5.642185 5.735073 3.428675 5.407957 7.057663 42 H 5.136426 2.883014 3.983350 6.455169 5.647880 43 H 4.960048 5.492658 7.227193 5.812923 3.506363 44 H 6.557006 4.483542 5.145950 7.383670 7.030957 45 H 6.379752 6.822948 8.621701 6.991417 4.873583 46 H 4.614618 5.415179 6.370540 4.604686 3.745963 47 H 8.327054 8.715124 10.468676 8.725686 6.887312 48 H 7.084885 7.680628 8.726426 6.978677 6.159605 16 17 18 19 20 16 C 0.000000 17 C 2.368556 0.000000 18 C 6.682528 6.885202 0.000000 19 C 1.385010 2.784703 8.039877 0.000000 20 C 2.755520 1.392994 8.215790 2.425286 0.000000 21 C 3.852865 4.379600 6.853691 4.631847 5.084815 22 C 6.683859 7.343388 1.372866 8.031230 8.603332 23 C 2.362385 2.383583 8.693914 1.384821 1.383794 24 C 7.970629 7.885661 1.474245 9.321979 9.251194 25 C 5.014336 4.469795 7.294032 5.713014 5.226488 26 C 9.158997 9.223808 2.514018 10.526224 10.588153 27 C 8.217150 7.717810 2.492862 9.519184 9.084580 28 C 10.369032 10.237553 3.785982 11.729936 11.615696 29 C 9.544529 8.898876 3.773051 10.832206 10.257931 30 C 10.550425 10.099570 4.285080 11.877341 11.473556 31 C 11.901734 11.326958 5.713295 13.215917 12.693065 32 H 2.755080 3.862857 4.311689 3.981267 4.829840 33 H 4.160280 4.513799 3.659428 5.495319 5.773942 34 H 2.921219 4.139626 4.812541 4.198496 5.139352 35 H 4.575852 3.870998 4.147315 5.591207 5.014613 36 H 3.375548 3.034945 5.374775 4.155032 3.870643 37 H 4.549991 4.654919 4.303054 5.508444 5.595463 38 H 4.064782 2.945478 4.990956 5.127184 4.269918 39 H 3.350599 1.081260 6.699487 3.865928 2.141692 40 H 2.152964 3.866379 8.680075 1.081734 3.409904 41 H 3.837710 2.163994 8.987030 3.400138 1.082245 42 H 3.770767 4.849596 7.122384 4.475724 5.432444 43 H 7.596302 8.379165 2.217499 8.931082 9.624378 44 H 5.907928 5.040152 8.000496 6.509221 5.710279 45 H 9.253300 9.585777 2.745278 10.623239 10.925066 46 H 7.491709 6.794371 2.686934 8.746700 8.145474 47 H 11.280569 11.250348 4.656939 12.650602 12.627952 48 H 9.905995 9.007420 4.638199 11.140517 10.333848 21 22 23 24 25 21 C 0.000000 22 C 6.895028 0.000000 23 C 5.169998 8.874475 0.000000 24 C 7.855039 2.541152 9.866752 0.000000 25 C 2.100981 7.697068 5.778685 7.995031 0.000000 26 C 8.823361 3.025939 11.148952 1.405599 9.030492 27 C 8.117262 3.785477 9.873766 1.404591 7.915854 28 C 9.880753 4.410638 12.271570 2.429818 9.875384 29 C 9.253752 4.966340 11.121233 2.429976 8.863377 30 C 10.083803 5.225717 12.267007 2.810934 9.805388 31 C 11.316230 6.629781 13.547733 4.239157 10.889542 32 H 5.000421 4.212686 4.846623 5.696885 6.106445 33 H 3.198091 3.857426 6.153273 4.695148 3.874392 34 H 2.650195 4.628198 5.131536 6.083137 4.151827 35 H 6.466425 4.912427 5.742978 4.956208 6.611556 36 H 6.225857 5.797638 4.334361 6.433545 6.690766 37 H 7.057659 4.636478 5.944520 5.364541 7.667632 38 H 3.719235 5.719570 5.171987 5.695461 3.199870 39 H 4.749223 7.347793 3.364475 7.533678 4.396617 40 H 5.143011 8.520597 2.160893 10.024648 6.456759 41 H 5.864335 9.477342 2.144348 9.928700 5.693362 42 H 1.078937 6.958400 5.244663 8.237945 3.157561 43 H 7.628516 1.078031 9.838718 2.948957 8.499796 44 H 3.143797 8.516190 6.391512 8.561442 1.079252 45 H 8.904310 2.726336 11.364270 2.165487 9.335038 46 H 7.596113 4.059476 9.001032 2.149114 7.299725 47 H 10.684030 5.064518 13.244291 3.409857 10.735265 48 H 9.637098 5.906781 11.299626 3.410048 9.034211 26 27 28 29 30 26 C 0.000000 27 C 2.414454 0.000000 28 C 1.385545 2.789610 0.000000 29 C 2.789164 1.387263 2.426456 0.000000 30 C 2.415219 2.415425 1.404393 1.402583 0.000000 31 C 3.720847 3.722063 2.454798 2.454409 1.428223 32 H 6.817969 6.160116 8.089427 7.541949 8.413957 33 H 5.717044 5.085072 6.838618 6.318438 7.106572 34 H 7.060693 6.608958 8.295626 7.914182 8.681686 35 H 6.320553 4.720862 7.262114 5.916259 7.095738 36 H 7.748234 6.391700 8.811614 7.641226 8.771999 37 H 6.568145 5.512811 7.659919 6.773428 7.756369 38 H 6.978193 5.425599 7.851826 6.504803 7.651563 39 H 8.903047 7.188480 9.810807 8.279175 9.539474 40 H 11.169148 10.329159 12.420462 11.668561 12.657469 41 H 11.293694 9.631792 12.250628 10.731065 12.001284 42 H 9.140340 8.654173 10.276343 9.845600 10.606056 43 H 2.915565 4.327862 4.252017 5.326449 5.302533 44 H 9.591589 8.339441 10.325431 9.168869 10.136516 45 H 1.082623 3.403331 2.127084 3.871661 3.387917 46 H 3.393419 1.081416 3.871011 2.142541 3.396147 47 H 2.144625 3.872348 1.082739 3.407956 2.159067 48 H 3.872031 2.146275 3.408206 1.082869 2.157292 31 32 33 34 35 31 C 0.000000 32 H 9.814994 0.000000 33 H 8.427375 3.264666 0.000000 34 H 10.046040 2.640690 1.772648 0.000000 35 H 8.337563 3.059167 4.287026 4.779045 0.000000 36 H 10.053822 2.491637 4.735028 4.560401 1.773344 37 H 9.064680 2.466273 4.861085 4.901502 1.771103 38 H 8.824727 4.056081 2.611138 3.478324 3.514443 39 H 10.699064 4.326652 4.558051 4.599884 3.577770 40 H 14.022038 4.506146 6.170982 4.679725 6.457614 41 H 13.160432 5.805111 6.624694 6.135367 5.570960 42 H 11.883597 4.961236 3.583717 2.552064 6.893015 43 H 6.635769 5.140859 4.702426 5.408999 5.964462 44 H 11.125533 7.041345 4.768856 5.203059 7.218477 45 H 4.579985 6.848675 5.852471 7.023257 6.803632 46 H 4.594261 5.604321 4.678305 6.168122 3.826229 47 H 2.677949 8.962210 7.686523 9.098438 8.292216 48 H 2.677703 8.070923 6.851694 8.474415 6.107400 36 37 38 39 40 36 H 0.000000 37 H 1.768448 0.000000 38 H 4.023864 4.839060 0.000000 39 H 3.196083 4.734689 2.458278 0.000000 40 H 4.953301 6.149396 6.103598 4.947600 0.000000 41 H 4.536751 6.299485 4.812296 2.487291 4.297913 42 H 6.479643 7.227861 4.543507 5.397105 4.773206 43 H 6.825431 5.589548 6.716882 8.406805 9.350892 44 H 7.389564 8.424020 3.729419 4.805435 7.287452 45 H 8.072128 6.820296 7.455472 9.376695 11.177497 46 H 5.543649 4.854681 4.594056 6.208491 9.609085 47 H 9.804736 8.594346 8.851509 10.851381 13.302299 48 H 7.872438 7.152901 6.637127 8.283115 12.034257 41 42 43 44 45 41 H 0.000000 42 H 6.301503 0.000000 43 H 10.518207 7.618981 0.000000 44 H 5.997007 4.171238 9.320061 0.000000 45 H 11.702566 9.100480 2.248489 9.975152 0.000000 46 H 8.642624 8.190925 4.807751 7.702368 4.298420 47 H 13.286181 11.032975 4.694160 11.188788 2.446558 48 H 10.704321 10.312965 6.347206 9.230762 4.954508 46 47 48 46 H 0.000000 47 H 4.953750 0.000000 48 H 2.470662 4.303623 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): 0.2702514 0.0615291 0.0587341 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 3073.2195586688 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.42D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000041 -0.000341 0.000176 Rot= 1.000000 -0.000164 -0.000013 0.000046 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1634 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2365 2260. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82258718 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 0.000016788 0.000004586 0.000009202 2 9 0.000002875 0.000000640 0.000017995 3 9 -0.000001080 -0.000000930 -0.000004713 4 8 -0.000047601 -0.000034119 -0.000003881 5 7 0.000003807 -0.000008037 0.000039411 6 7 0.000001239 0.000011981 -0.000041822 7 7 -0.000057928 0.000020160 0.000041101 8 7 -0.000049449 0.000010502 -0.000031297 9 7 0.000024095 0.000005008 -0.000011938 10 6 0.000005257 -0.000004071 -0.000023891 11 6 0.000010794 0.000015378 0.000013018 12 6 -0.000010981 -0.000027395 -0.000014649 13 6 0.000007341 -0.000016538 0.000040371 14 6 -0.000002972 0.000010390 0.000009698 15 6 -0.000016463 0.000005961 -0.000028932 16 6 0.000029002 0.000016597 -0.000041532 17 6 -0.000001391 0.000006539 0.000001679 18 6 0.000006604 -0.000013154 0.000026792 19 6 -0.000031333 -0.000001275 -0.000027879 20 6 0.000011978 0.000009972 -0.000013658 21 6 0.000042066 -0.000026390 -0.000009603 22 6 0.000002794 0.000006382 -0.000017852 23 6 -0.000000565 -0.000007610 0.000039583 24 6 0.000014864 0.000023208 0.000020125 25 6 0.000052962 0.000034333 -0.000027959 26 6 -0.000054195 -0.000027233 0.000008895 27 6 -0.000008394 -0.000029067 0.000055990 28 6 0.000038246 0.000024977 -0.000053748 29 6 -0.000013893 0.000006395 -0.000032254 30 6 -0.000010527 -0.000010444 0.000044721 31 6 -0.000010808 -0.000001473 0.000009185 32 1 -0.000002445 0.000000407 0.000002161 33 1 -0.000001205 0.000002851 0.000006297 34 1 0.000002003 0.000002688 0.000005196 35 1 0.000000910 -0.000001305 -0.000011916 36 1 0.000001921 -0.000006316 -0.000002785 37 1 0.000005731 -0.000002540 -0.000004625 38 1 0.000022467 -0.000001081 0.000016532 39 1 -0.000004628 -0.000000004 -0.000010601 40 1 0.000006757 -0.000000369 0.000003858 41 1 0.000006345 0.000000974 -0.000000860 42 1 0.000010558 -0.000004245 0.000004321 43 1 0.000041330 -0.000002103 0.000010113 44 1 -0.000006068 0.000005834 0.000000063 45 1 -0.000029912 -0.000008961 0.000009392 46 1 -0.000004255 0.000008353 -0.000023435 47 1 -0.000001520 0.000000360 0.000001644 48 1 -0.000001120 0.000000181 0.000002486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057928 RMS 0.000020595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065872 RMS 0.000014957 Search for a local minimum. Step number 45 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 35 27 36 37 38 39 40 41 42 43 44 45 DE= 2.94D-09 DEPred=-3.74D-07 R=-7.86D-03 Trust test=-7.86D-03 RLast= 2.47D-02 DXMaxT set to 6.64D-02 ITU= -1 0 0 0 0 0 1 1 -1 0 -1 0 1 1 1 1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00016 0.00163 0.00273 0.00341 0.00504 Eigenvalues --- 0.00638 0.00888 0.01437 0.01474 0.01576 Eigenvalues --- 0.01647 0.01769 0.01878 0.01974 0.02046 Eigenvalues --- 0.02074 0.02121 0.02126 0.02136 0.02161 Eigenvalues --- 0.02164 0.02173 0.02181 0.02207 0.02227 Eigenvalues --- 0.02239 0.02281 0.02284 0.02312 0.02422 Eigenvalues --- 0.02438 0.02483 0.02852 0.03769 0.04211 Eigenvalues --- 0.04709 0.04800 0.05319 0.05474 0.05537 Eigenvalues --- 0.05609 0.05812 0.06406 0.06546 0.06656 Eigenvalues --- 0.07899 0.08336 0.09202 0.09339 0.11953 Eigenvalues --- 0.13550 0.13883 0.14927 0.15054 0.15577 Eigenvalues --- 0.15983 0.15992 0.16001 0.16012 0.16027 Eigenvalues --- 0.16041 0.16079 0.16101 0.16355 0.17359 Eigenvalues --- 0.18105 0.18631 0.19048 0.19688 0.21649 Eigenvalues --- 0.22062 0.22379 0.22880 0.23142 0.23898 Eigenvalues --- 0.24055 0.24467 0.24569 0.24922 0.25027 Eigenvalues --- 0.25122 0.25643 0.25731 0.26553 0.26608 Eigenvalues --- 0.27204 0.27672 0.28793 0.29346 0.29680 Eigenvalues --- 0.31277 0.31705 0.33429 0.34231 0.34573 Eigenvalues --- 0.34676 0.34820 0.34899 0.35114 0.35408 Eigenvalues --- 0.35565 0.35619 0.35686 0.35719 0.35727 Eigenvalues --- 0.35793 0.35832 0.36007 0.36135 0.36286 Eigenvalues --- 0.36615 0.36900 0.40736 0.40984 0.41507 Eigenvalues --- 0.42178 0.42604 0.42979 0.44327 0.45513 Eigenvalues --- 0.46062 0.46555 0.46941 0.47139 0.47576 Eigenvalues --- 0.47785 0.48432 0.49283 0.49548 0.50363 Eigenvalues --- 0.51032 0.51625 0.53755 0.53991 0.58031 Eigenvalues --- 0.62668 0.64686 1.24447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.61301574D-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=T Rises=F RFO-DIIS coefs: 0.34962 0.76312 0.02717 -0.13991 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00215717 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33146 0.00003 0.00024 -0.00004 0.00020 3.33166 R2 3.25409 -0.00001 -0.00003 -0.00003 -0.00006 3.25404 R3 2.57989 0.00002 0.00011 -0.00003 0.00008 2.57997 R4 2.56288 0.00000 -0.00019 0.00020 0.00001 2.56289 R5 2.68039 -0.00003 -0.00018 0.00009 -0.00009 2.68030 R6 1.84154 -0.00001 -0.00007 0.00004 -0.00003 1.84151 R7 2.57199 0.00001 -0.00005 0.00006 0.00001 2.57200 R8 2.75806 0.00003 -0.00003 0.00005 0.00002 2.75808 R9 2.54299 -0.00003 0.00003 -0.00008 -0.00005 2.54295 R10 2.45090 0.00001 0.00002 -0.00001 0.00001 2.45091 R11 2.61348 0.00002 0.00006 0.00000 0.00006 2.61354 R12 2.50202 -0.00001 -0.00006 0.00002 -0.00005 2.50198 R13 2.50527 0.00005 0.00006 0.00002 0.00008 2.50535 R14 2.56608 0.00001 0.00011 -0.00004 0.00007 2.56615 R15 2.18614 0.00003 0.00013 -0.00012 0.00001 2.18615 R16 2.97184 -0.00001 0.00006 -0.00009 -0.00003 2.97181 R17 2.93629 0.00001 0.00010 -0.00006 0.00004 2.93633 R18 2.91755 -0.00003 -0.00011 0.00002 -0.00009 2.91746 R19 2.90845 0.00001 -0.00001 0.00002 0.00001 2.90846 R20 2.85775 -0.00001 -0.00005 0.00001 -0.00005 2.85770 R21 2.06230 0.00000 0.00000 0.00001 0.00001 2.06231 R22 2.06029 0.00000 -0.00001 0.00000 -0.00001 2.06029 R23 2.05537 0.00000 0.00000 0.00001 0.00001 2.05537 R24 2.63730 -0.00003 -0.00016 0.00004 -0.00012 2.63718 R25 2.64394 0.00001 0.00009 -0.00002 0.00007 2.64401 R26 2.05810 0.00001 0.00003 -0.00000 0.00003 2.05813 R27 2.06244 0.00000 -0.00001 0.00002 0.00001 2.06245 R28 2.06349 0.00000 0.00001 -0.00000 0.00001 2.06350 R29 2.61729 0.00002 0.00004 0.00003 0.00007 2.61736 R30 2.63238 -0.00001 -0.00009 0.00004 -0.00005 2.63233 R31 2.04329 0.00000 0.00001 -0.00000 0.00000 2.04329 R32 2.59434 -0.00004 -0.00011 0.00002 -0.00008 2.59426 R33 2.78592 -0.00007 -0.00020 0.00002 -0.00018 2.78574 R34 2.61693 -0.00002 -0.00003 -0.00005 -0.00008 2.61685 R35 2.04418 -0.00000 0.00000 -0.00001 -0.00000 2.04418 R36 2.61499 0.00002 0.00014 -0.00006 0.00008 2.61507 R37 2.04515 -0.00000 0.00001 -0.00001 -0.00000 2.04514 R38 2.03890 0.00000 -0.00001 0.00001 0.00000 2.03890 R39 2.03718 0.00003 0.00005 0.00003 0.00008 2.03726 R40 2.65620 -0.00005 -0.00011 0.00001 -0.00010 2.65610 R41 2.65429 -0.00003 -0.00009 0.00001 -0.00008 2.65422 R42 2.03949 0.00000 -0.00000 0.00001 0.00001 2.03950 R43 2.61830 0.00004 0.00012 -0.00003 0.00009 2.61839 R44 2.04586 0.00001 0.00001 0.00001 0.00002 2.04588 R45 2.62155 0.00000 0.00002 -0.00001 0.00001 2.62156 R46 2.04358 0.00002 0.00006 -0.00001 0.00006 2.04364 R47 2.65392 -0.00002 -0.00005 -0.00001 -0.00006 2.65386 R48 2.04608 -0.00000 -0.00002 0.00001 -0.00000 2.04608 R49 2.65050 0.00002 0.00007 -0.00001 0.00006 2.65056 R50 2.04633 -0.00000 -0.00002 0.00001 -0.00001 2.04631 R51 2.69895 0.00001 0.00002 0.00001 0.00004 2.69899 A1 1.55860 0.00001 -0.00000 0.00002 0.00002 1.55862 A2 1.88933 -0.00000 0.00013 0.00012 0.00025 1.88958 A3 2.10552 0.00002 -0.00015 0.00002 -0.00013 2.10538 A4 1.90562 -0.00003 -0.00008 0.00002 -0.00006 1.90556 A5 2.27204 0.00001 0.00023 -0.00004 0.00020 2.27224 A6 1.96623 -0.00003 -0.00011 0.00000 -0.00011 1.96613 A7 1.79755 0.00005 0.00007 0.00003 0.00010 1.79765 A8 1.79846 -0.00000 -0.00013 0.00011 -0.00002 1.79844 A9 1.87099 -0.00002 -0.00016 0.00019 0.00003 1.87102 A10 1.90224 0.00002 0.00016 0.00007 0.00023 1.90246 A11 1.92571 -0.00001 -0.00009 -0.00006 -0.00015 1.92556 A12 1.92202 -0.00000 -0.00010 0.00002 -0.00008 1.92194 A13 1.90789 0.00002 0.00013 -0.00001 0.00011 1.90800 A14 1.93400 -0.00001 0.00006 -0.00019 -0.00013 1.93386 A15 1.94928 -0.00000 -0.00004 -0.00003 -0.00007 1.94922 A16 1.98201 0.00001 -0.00011 0.00017 0.00006 1.98207 A17 1.85347 0.00000 -0.00002 0.00008 0.00007 1.85354 A18 1.92222 -0.00001 -0.00007 0.00003 -0.00004 1.92218 A19 1.88859 0.00000 0.00015 -0.00019 -0.00005 1.88855 A20 1.86261 0.00000 0.00012 -0.00009 0.00003 1.86264 A21 1.96108 0.00002 0.00007 0.00000 0.00007 1.96115 A22 1.88672 -0.00001 -0.00010 -0.00007 -0.00017 1.88655 A23 1.87180 -0.00001 0.00008 0.00002 0.00010 1.87189 A24 1.89617 0.00000 -0.00007 0.00023 0.00016 1.89633 A25 1.94479 -0.00001 0.00008 -0.00014 -0.00007 1.94472 A26 1.90174 -0.00000 -0.00006 -0.00004 -0.00010 1.90163 A27 2.15159 0.00002 0.00015 -0.00002 0.00013 2.15172 A28 2.10898 -0.00002 -0.00012 0.00004 -0.00008 2.10891 A29 2.02257 -0.00000 -0.00003 -0.00002 -0.00005 2.02252 A30 1.93324 0.00001 0.00005 0.00003 0.00008 1.93332 A31 1.93254 0.00001 0.00005 -0.00002 0.00003 1.93258 A32 1.91408 0.00000 -0.00004 0.00008 0.00004 1.91412 A33 1.89952 -0.00001 -0.00000 -0.00005 -0.00005 1.89947 A34 1.89528 -0.00001 -0.00001 -0.00007 -0.00008 1.89520 A35 1.88821 -0.00000 -0.00005 0.00002 -0.00003 1.88817 A36 1.97690 -0.00001 -0.00002 0.00000 -0.00001 1.97688 A37 2.10128 -0.00000 0.00003 -0.00017 -0.00014 2.10114 A38 2.20440 0.00001 -0.00002 0.00017 0.00014 2.20455 A39 2.08494 -0.00000 -0.00001 0.00001 -0.00000 2.08494 A40 2.03266 -0.00000 -0.00003 -0.00003 -0.00006 2.03259 A41 2.16559 0.00000 0.00004 0.00002 0.00006 2.16565 A42 2.13595 0.00000 0.00001 -0.00000 0.00001 2.13595 A43 2.06385 0.00001 -0.00003 0.00009 0.00006 2.06391 A44 2.08335 -0.00001 0.00002 -0.00009 -0.00007 2.08328 A45 1.99583 0.00005 0.00017 -0.00001 0.00015 1.99598 A46 2.08210 0.00002 0.00003 0.00003 0.00005 2.08216 A47 2.20524 -0.00006 -0.00019 -0.00002 -0.00021 2.20503 A48 2.04303 -0.00000 0.00004 -0.00005 -0.00001 2.04302 A49 2.11324 -0.00001 -0.00002 -0.00008 -0.00010 2.11314 A50 2.12692 0.00001 -0.00002 0.00013 0.00011 2.12703 A51 2.06426 -0.00000 0.00003 -0.00001 0.00002 2.06428 A52 2.11894 -0.00001 -0.00000 -0.00006 -0.00006 2.11887 A53 2.09999 0.00001 -0.00003 0.00007 0.00004 2.10003 A54 1.92618 0.00002 0.00010 -0.00006 0.00004 1.92622 A55 2.14716 -0.00002 -0.00008 0.00001 -0.00006 2.14709 A56 2.20984 0.00000 -0.00003 0.00005 0.00002 2.20986 A57 1.92714 -0.00002 -0.00004 -0.00001 -0.00005 1.92710 A58 2.10123 0.00003 0.00006 0.00011 0.00017 2.10140 A59 2.25479 -0.00001 -0.00002 -0.00010 -0.00012 2.25466 A60 2.06569 0.00001 0.00008 -0.00001 0.00006 2.06575 A61 2.08252 -0.00000 0.00002 -0.00005 -0.00003 2.08248 A62 2.13498 -0.00000 -0.00010 0.00007 -0.00003 2.13495 A63 2.12220 -0.00005 -0.00020 0.00004 -0.00016 2.12204 A64 2.09366 0.00002 0.00006 0.00000 0.00006 2.09372 A65 2.06732 0.00003 0.00014 -0.00004 0.00010 2.06742 A66 1.99695 -0.00003 0.00003 -0.00010 -0.00007 1.99689 A67 2.12681 0.00002 0.00000 0.00010 0.00010 2.12691 A68 2.15942 0.00001 -0.00003 -0.00000 -0.00004 2.15939 A69 2.11259 -0.00001 -0.00006 0.00001 -0.00005 2.11254 A70 2.10193 -0.00002 -0.00014 -0.00005 -0.00019 2.10174 A71 2.06866 0.00004 0.00020 0.00004 0.00025 2.06891 A72 2.11193 -0.00001 -0.00006 0.00004 -0.00002 2.11191 A73 2.07828 0.00002 0.00008 0.00008 0.00016 2.07844 A74 2.09298 -0.00002 -0.00002 -0.00012 -0.00014 2.09284 A75 2.09302 -0.00001 -0.00005 0.00003 -0.00002 2.09300 A76 2.09716 0.00000 0.00000 -0.00002 -0.00002 2.09714 A77 2.09300 0.00000 0.00005 -0.00001 0.00004 2.09304 A78 2.09344 -0.00001 -0.00004 -0.00001 -0.00006 2.09339 A79 2.09715 0.00001 0.00000 0.00002 0.00003 2.09718 A80 2.09259 0.00001 0.00004 -0.00001 0.00003 2.09262 A81 2.08806 0.00001 0.00007 -0.00002 0.00005 2.08811 A82 2.09673 -0.00001 -0.00003 0.00002 -0.00001 2.09672 A83 2.09839 -0.00000 -0.00003 -0.00000 -0.00004 2.09836 A84 3.14101 0.00000 0.00030 -0.00031 -0.00000 3.14101 A85 3.14148 0.00001 -0.00045 0.00057 0.00012 3.14160 D1 0.00992 -0.00000 0.00001 -0.00013 -0.00011 0.00981 D2 3.11650 -0.00001 -0.00029 -0.00010 -0.00039 3.11611 D3 -0.00476 0.00000 -0.00001 0.00004 0.00003 -0.00472 D4 -3.13891 0.00000 -0.00055 0.00032 -0.00023 -3.13914 D5 -2.77502 0.00002 0.00244 0.00054 0.00298 -2.77204 D6 -0.69510 0.00002 0.00231 0.00071 0.00302 -0.69208 D7 1.43221 0.00001 0.00243 0.00048 0.00291 1.43511 D8 -3.14152 -0.00000 -0.00095 0.00002 -0.00093 3.14073 D9 -0.00316 0.00000 0.00010 0.00005 0.00015 -0.00301 D10 -1.00689 -0.00001 -0.00164 0.00007 -0.00158 -1.00846 D11 1.08534 0.00000 -0.00175 0.00031 -0.00144 1.08389 D12 3.13347 -0.00001 -0.00184 0.00023 -0.00160 3.13187 D13 2.13869 -0.00001 -0.00294 0.00002 -0.00292 2.13578 D14 -2.05227 0.00000 -0.00305 0.00026 -0.00279 -2.05505 D15 -0.00414 -0.00001 -0.00313 0.00019 -0.00294 -0.00708 D16 -0.00063 0.00001 0.00016 -0.00019 -0.00003 -0.00066 D17 -3.13717 0.00000 0.00034 -0.00019 0.00015 -3.13702 D18 3.13733 0.00001 0.00134 -0.00015 0.00119 3.13852 D19 0.00079 0.00000 0.00152 -0.00015 0.00137 0.00216 D20 -0.01219 0.00000 -0.00001 0.00017 0.00016 -0.01203 D21 -3.11630 0.00001 0.00031 0.00015 0.00046 -3.11584 D22 0.00857 -0.00000 0.00001 -0.00014 -0.00013 0.00844 D23 -3.13815 -0.00000 0.00040 -0.00035 0.00004 -3.13811 D24 0.00604 -0.00001 -0.00033 0.00010 -0.00023 0.00581 D25 -3.13913 0.00000 0.00002 -0.00008 -0.00006 -3.13919 D26 0.00403 -0.00002 -0.00034 0.00023 -0.00011 0.00392 D27 3.14035 -0.00001 -0.00052 0.00023 -0.00029 3.14006 D28 -0.00644 0.00002 0.00042 -0.00021 0.00022 -0.00622 D29 3.13880 0.00000 0.00007 -0.00003 0.00004 3.13884 D30 -0.91661 0.00001 -0.00023 0.00007 -0.00016 -0.91677 D31 1.26992 0.00000 -0.00044 0.00023 -0.00022 1.26970 D32 -2.97180 0.00001 -0.00037 0.00027 -0.00011 -2.97191 D33 -2.98374 -0.00001 -0.00027 -0.00013 -0.00040 -2.98414 D34 -0.79721 -0.00001 -0.00048 0.00002 -0.00046 -0.79767 D35 1.24425 -0.00001 -0.00041 0.00006 -0.00035 1.24390 D36 1.17081 0.00000 -0.00035 0.00010 -0.00025 1.17056 D37 -2.92584 -0.00001 -0.00057 0.00025 -0.00032 -2.92616 D38 -0.88438 -0.00000 -0.00050 0.00030 -0.00020 -0.88458 D39 1.14499 0.00000 -0.00056 -0.00027 -0.00084 1.14415 D40 -0.94174 -0.00000 -0.00044 -0.00034 -0.00077 -0.94251 D41 -3.03704 0.00000 -0.00036 -0.00035 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-0.00075 -0.00018 -0.00094 1.00104 D60 -3.11961 -0.00000 -0.00093 0.00002 -0.00091 -3.12052 D61 1.05452 -0.00000 -0.00100 0.00007 -0.00092 1.05359 D62 -1.02795 -0.00000 -0.00094 0.00001 -0.00093 -1.02888 D63 1.91931 0.00001 0.00070 0.00026 0.00096 1.92027 D64 -1.26220 0.00000 0.00036 0.00028 0.00064 -1.26156 D65 -2.16295 0.00000 0.00051 0.00037 0.00088 -2.16207 D66 0.93872 -0.00000 0.00016 0.00040 0.00056 0.93928 D67 -0.11681 0.00000 0.00071 0.00011 0.00083 -0.11599 D68 2.98486 -0.00000 0.00037 0.00014 0.00050 2.98537 D69 0.00736 0.00000 0.00002 -0.00003 -0.00001 0.00735 D70 -3.13487 -0.00000 -0.00002 -0.00007 -0.00010 -3.13497 D71 3.13888 0.00000 0.00015 -0.00000 0.00014 3.13902 D72 -0.00335 0.00000 0.00011 -0.00005 0.00006 -0.00329 D73 3.13491 0.00000 0.00009 0.00003 0.00012 3.13503 D74 0.00244 0.00000 0.00009 0.00008 0.00017 0.00261 D75 0.00312 -0.00000 -0.00004 0.00001 -0.00003 0.00309 D76 -3.12935 -0.00000 -0.00004 0.00006 0.00002 -3.12933 D77 -3.14065 -0.00000 -0.00013 0.00001 -0.00011 -3.14076 D78 0.00149 -0.00000 -0.00008 -0.00002 -0.00010 0.00139 D79 0.00156 -0.00000 -0.00009 0.00006 -0.00003 0.00153 D80 -3.13948 -0.00000 -0.00004 0.00002 -0.00002 -3.13950 D81 -0.00120 0.00000 -0.00004 0.00003 -0.00002 -0.00121 D82 -3.14054 0.00000 0.00005 -0.00001 0.00005 -3.14050 D83 3.13118 -0.00000 -0.00004 -0.00003 -0.00007 3.13111 D84 -0.00817 0.00000 0.00005 -0.00006 -0.00001 -0.00818 D85 -0.00085 -0.00000 0.00000 0.00004 0.00004 -0.00080 D86 3.13247 -0.00000 0.00060 -0.00027 0.00034 3.13281 D87 -3.13689 -0.00000 -0.00042 0.00027 -0.00015 -3.13704 D88 -0.00357 -0.00000 0.00018 -0.00003 0.00015 -0.00342 D89 3.11706 0.00000 0.00232 0.00013 0.00245 3.11951 D90 -0.02454 -0.00000 0.00217 0.00013 0.00230 -0.02223 D91 -0.03033 0.00000 0.00277 -0.00011 0.00265 -0.02768 D92 3.11126 -0.00000 0.00262 -0.00011 0.00250 3.11376 D93 -3.14141 -0.00000 -0.00009 0.00006 -0.00003 -3.14144 D94 0.00062 -0.00000 -0.00000 -0.00002 -0.00002 0.00060 D95 -0.00037 -0.00000 -0.00014 0.00010 -0.00004 -0.00042 D96 -3.14153 -0.00000 -0.00006 0.00002 -0.00004 -3.14156 D97 3.14125 0.00000 0.00015 -0.00010 0.00005 3.14130 D98 -0.00078 0.00000 0.00007 -0.00002 0.00005 -0.00074 D99 -0.00256 0.00000 0.00005 -0.00006 -0.00001 -0.00257 D100 3.13859 -0.00000 -0.00003 0.00001 -0.00001 3.13857 D101 3.13907 -0.00000 0.00023 -0.00006 0.00017 3.13924 D102 -0.00376 -0.00000 0.00043 -0.00013 0.00030 -0.00346 D103 -0.00252 0.00000 0.00038 -0.00006 0.00032 -0.00220 D104 3.13783 0.00000 0.00058 -0.00013 0.00044 3.13828 D105 -3.13903 0.00000 -0.00026 0.00014 -0.00012 -3.13915 D106 0.00179 0.00000 -0.00012 0.00017 0.00005 0.00184 D107 0.00257 -0.00000 -0.00040 0.00014 -0.00027 0.00230 D108 -3.13980 -0.00000 -0.00026 0.00017 -0.00009 -3.13990 D109 0.00093 -0.00000 -0.00015 -0.00004 -0.00019 0.00074 D110 -3.14154 -0.00000 0.00004 -0.00007 -0.00003 -3.14156 D111 -3.13945 -0.00000 -0.00034 0.00002 -0.00032 -3.13976 D112 0.00127 0.00000 -0.00015 -0.00000 -0.00015 0.00112 D113 -0.00103 0.00000 0.00019 -0.00010 0.00009 -0.00093 D114 3.14072 0.00000 0.00019 -0.00010 0.00009 3.14080 D115 3.14135 -0.00000 0.00005 -0.00013 -0.00008 3.14127 D116 -0.00009 -0.00000 0.00005 -0.00014 -0.00009 -0.00018 D117 0.00067 0.00000 -0.00007 0.00009 0.00001 0.00068 D118 3.14104 0.00000 0.00008 0.00005 0.00013 3.14117 D119 -3.14005 -0.00000 -0.00026 0.00011 -0.00016 -3.14021 D120 0.00032 0.00000 -0.00011 0.00008 -0.00004 0.00028 D121 -0.00062 -0.00000 0.00005 -0.00002 0.00004 -0.00058 D122 -3.14099 -0.00000 -0.00010 0.00002 -0.00008 -3.14107 D123 3.14082 0.00000 0.00005 -0.00001 0.00004 3.14087 D124 0.00046 -0.00000 -0.00010 0.00002 -0.00007 0.00038 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012632 0.001800 NO RMS Displacement 0.002158 0.001200 NO Predicted change in Energy=-2.287453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749481 -1.733780 2.535082 2 9 0 -3.576526 -1.157844 1.744350 3 9 0 -7.062952 -1.184510 -1.395589 4 8 0 -0.922200 0.313837 -1.303450 5 7 0 -2.139408 2.073298 0.734957 6 7 0 1.561008 -1.012430 0.207424 7 7 0 -1.829065 2.813065 -0.364528 8 7 0 -3.454802 3.825964 0.824667 9 7 0 8.718232 0.902919 -1.619612 10 6 0 -1.588254 -0.199107 -0.161091 11 6 0 -0.887773 -1.555777 0.215580 12 6 0 -1.447154 0.817258 1.005746 13 6 0 -3.075252 -0.463623 -0.481011 14 6 0 -0.809437 -2.509206 -0.990088 15 6 0 0.483087 -1.378470 0.828890 16 6 0 -3.991268 -0.927323 0.464198 17 6 0 -3.579500 -0.255876 -1.769498 18 6 0 2.666730 -0.972553 1.037212 19 6 0 -5.326433 -1.177275 0.193605 20 6 0 -4.913117 -0.491386 -2.095634 21 6 0 -3.110499 2.696441 1.427417 22 6 0 2.412573 -1.333694 2.337066 23 6 0 -5.760208 -0.948557 -1.101437 24 6 0 3.971438 -0.569792 0.481655 25 6 0 -2.647204 3.849425 -0.266781 26 6 0 5.120585 -0.487381 1.286785 27 6 0 4.086593 -0.257669 -0.882926 28 6 0 6.341971 -0.110197 0.752163 29 6 0 5.304326 0.121007 -1.429050 30 6 0 6.443490 0.197451 -0.614319 31 6 0 7.700102 0.587255 -1.170065 32 1 0 -1.515048 -2.020926 0.977918 33 1 0 -0.389248 1.037981 1.149879 34 1 0 -1.854115 0.417822 1.931939 35 1 0 -0.173481 -2.093599 -1.770476 36 1 0 -1.802735 -2.690457 -1.404415 37 1 0 -0.391838 -3.467491 -0.674376 38 1 0 -1.093779 1.271841 -1.352528 39 1 0 -2.899952 0.092225 -2.535112 40 1 0 -5.995062 -1.534772 0.965146 41 1 0 -5.286138 -0.326231 -3.098046 42 1 0 -3.523226 2.304397 2.343966 43 1 0 3.091389 -1.393881 3.172428 44 1 0 -2.655534 4.639990 -1.001445 45 1 0 5.067423 -0.717911 2.343255 46 1 0 3.208534 -0.316149 -1.511511 47 1 0 7.218149 -0.051455 1.385553 48 1 0 5.377700 0.357959 -2.483118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435234 0.000000 3 F 8.762761 4.692024 0.000000 4 O 4.660642 4.301207 6.321580 0.000000 5 N 5.106855 3.677562 6.276450 2.955064 0.000000 6 N 2.568446 5.364471 8.773366 3.195003 4.846966 7 N 5.977494 4.823807 6.666129 2.819596 1.361042 8 N 7.177204 5.069416 6.561489 4.824727 2.193205 9 N 9.365611 12.912168 15.920218 9.663587 11.171488 10 C 3.884530 2.916009 5.698011 1.418352 2.504096 11 C 2.844709 3.118475 6.392695 2.409169 3.873825 12 C 3.697549 2.996797 6.427338 2.421032 1.459513 13 C 5.033756 2.384419 4.154261 2.432382 2.964852 14 C 3.931709 4.118266 6.405131 2.842619 5.073849 15 C 1.763038 4.167398 7.869475 3.063594 4.336012 16 C 5.235803 1.365262 3.600027 3.752897 3.536442 17 C 6.281217 3.627765 3.624446 2.757357 3.710958 18 C 2.549299 6.285907 10.031459 4.473692 5.698028 19 C 6.535208 2.338239 2.353952 4.884860 4.584366 20 C 7.419710 4.120209 2.364800 4.147692 4.720520 21 C 5.979400 3.895272 6.217156 4.233567 1.345670 22 C 1.721963 6.020926 10.185311 5.204655 5.907189 23 C 7.497793 3.593156 1.356223 5.004075 5.061041 24 C 3.994050 7.675414 11.209803 5.283474 6.662772 25 C 7.110562 5.475494 6.790695 4.068256 2.101420 26 C 4.713630 8.734909 12.494787 6.623181 7.718102 27 C 4.999800 8.150846 11.199742 5.058801 6.842078 28 C 6.090219 10.022904 13.618332 7.561319 8.757953 29 C 6.316738 9.517114 12.436039 6.230777 7.993969 30 C 6.787497 10.382720 13.599419 7.398773 8.888503 31 C 8.211361 11.777162 14.870702 8.627667 10.131801 32 H 2.763206 2.362630 6.091992 3.317714 4.148677 33 H 3.301235 3.915839 7.480455 2.612900 2.075356 34 H 3.431018 2.341926 6.385287 3.368534 2.062706 35 H 4.418049 4.981000 6.959296 2.564067 5.244529 36 H 4.790477 3.925552 5.471548 3.132302 5.232936 37 H 3.822170 4.618110 7.087730 3.869813 5.978340 38 H 5.248322 4.653823 6.454963 0.974485 2.468455 39 H 6.508419 4.509348 4.501015 2.340428 3.898259 40 H 6.927710 2.568764 2.614602 5.856433 5.285567 41 H 8.375083 5.202225 2.606160 4.761745 5.509225 42 H 5.882127 3.514185 6.219840 4.902174 2.134776 43 H 2.450770 6.823212 11.136484 6.249695 6.732298 44 H 8.045253 6.480933 7.314744 4.670252 3.141558 45 H 4.439978 8.675833 12.702073 7.087915 7.894041 46 H 4.942826 7.572722 10.308779 4.183675 6.273480 47 H 6.781983 10.857157 14.593438 8.580761 9.617782 48 H 7.139896 10.017350 12.582995 6.409548 8.354956 6 7 8 9 10 6 N 0.000000 7 N 5.143358 0.000000 8 N 6.996384 2.254589 0.000000 9 N 7.631021 10.792097 12.755448 0.000000 10 C 3.273400 3.028623 4.544988 10.467350 0.000000 11 C 2.508350 4.506588 5.993643 10.084069 1.572612 12 C 3.610278 2.450868 3.621568 10.499282 1.553839 13 C 4.719114 3.507597 4.499934 11.926866 1.543853 14 C 3.048505 5.455047 7.101104 10.139792 2.574947 15 C 1.296965 4.933483 6.526340 8.889180 2.580971 16 C 5.558862 4.399138 4.797027 13.008592 2.587617 17 C 5.559264 3.802152 4.838042 12.353117 2.560323 18 C 1.383026 6.042181 7.781008 6.869992 4.487654 19 C 6.889427 5.335346 5.379000 14.313197 3.880284 20 C 6.891288 4.840197 5.412426 13.710739 3.857797 21 C 6.088274 2.206069 1.325772 12.345849 3.636590 22 C 2.315978 6.518107 7.958361 7.772971 4.851257 23 C 7.437567 5.490603 5.640995 14.605537 4.341788 24 C 2.466030 6.767982 8.636514 5.395948 5.608984 25 C 6.447600 1.323990 1.357949 11.818849 4.186067 26 C 3.756500 7.868762 9.610190 4.829404 6.869350 27 C 2.852561 6.685293 8.744402 4.831331 5.720871 28 C 4.895751 8.749759 10.558190 3.506899 7.983133 29 C 4.239711 7.698418 9.773856 3.507486 7.015543 30 C 5.096833 8.679804 10.640158 2.585102 8.054290 31 C 6.491914 9.818764 11.785587 1.156860 9.376031 32 H 3.327589 5.026752 6.162163 10.955185 2.149820 33 H 2.982600 2.741792 4.156469 9.520216 2.164867 34 H 4.084438 3.318370 3.924752 11.163483 2.198194 35 H 2.844199 5.365911 7.248659 9.384266 2.860210 36 H 4.090057 5.600965 7.082505 11.119776 2.792611 37 H 3.258604 6.450349 8.051295 10.148268 3.518125 38 H 3.833958 1.972856 4.103432 9.822576 1.956456 39 H 5.351815 3.641594 5.053393 11.682361 2.727893 40 H 7.611910 6.166624 5.933814 15.136193 4.740503 41 H 7.634160 5.410976 5.998516 14.135734 4.724004 42 H 6.435494 3.234945 2.151306 12.943237 4.035711 43 H 3.358396 7.376945 8.695480 7.739529 5.868466 44 H 7.154749 2.103894 2.153173 11.987927 5.026146 45 H 4.116244 8.207400 9.776565 5.626705 7.130143 46 H 2.480703 6.040277 8.186261 5.643987 4.984627 47 H 5.857876 9.649888 11.369294 3.491718 8.942407 48 H 4.866633 7.902747 10.048959 3.493105 7.363874 11 12 13 14 15 11 C 0.000000 12 C 2.562920 0.000000 13 C 2.542264 2.549864 0.000000 14 C 1.539091 3.931335 3.094752 0.000000 15 C 1.512231 2.928878 3.900585 2.501572 0.000000 16 C 3.176232 3.131989 1.395537 3.839447 4.511806 17 C 3.588269 3.660668 1.399151 3.654891 4.951409 18 C 3.694552 4.486474 5.961072 4.307550 2.230799 19 C 4.454824 4.436952 2.456058 4.855762 5.847614 20 C 4.762146 4.831563 2.446533 4.704681 6.201514 21 C 4.948780 2.544770 3.691794 6.183687 5.465985 22 C 3.929670 4.614813 6.230154 4.778403 2.449392 23 C 5.083687 5.114759 2.798049 5.192125 6.549024 24 C 4.965369 5.617804 7.112935 5.365083 3.597656 25 C 5.704777 3.500498 4.339528 6.658285 6.191131 26 C 6.195911 6.701960 8.384356 6.666115 4.744481 27 C 5.257006 5.945158 7.176070 5.389992 4.143883 28 C 7.392349 7.848245 9.504196 7.741662 5.995075 29 C 6.622575 7.210788 8.453277 6.669993 5.530919 30 C 7.583532 8.079049 9.542602 7.750622 6.331886 31 C 8.959028 9.405283 10.848382 9.057191 7.742429 32 H 1.091328 2.839132 2.643465 2.146941 2.104164 33 H 2.801611 1.090256 3.482706 4.163959 2.589061 34 H 2.788332 1.087658 2.844371 4.265804 3.147363 35 H 2.178046 4.219329 3.569288 1.089117 2.774742 36 H 2.179229 4.270758 2.725943 1.091402 3.454554 37 H 2.166246 4.721818 4.032533 1.091958 2.718328 38 H 3.239881 2.427546 2.774458 3.809007 3.777465 39 H 3.785642 3.895378 2.135188 3.677607 4.992434 40 H 5.162044 5.120270 3.429872 5.627004 6.481467 41 H 5.642475 5.734673 3.428668 5.408301 7.057761 42 H 5.135813 2.883139 3.980341 6.453785 5.648850 43 H 4.960130 5.493817 7.227757 5.812653 3.506515 44 H 6.556955 4.483557 5.147220 7.383712 7.030144 45 H 6.379135 6.825348 8.622314 6.989806 4.872964 46 H 4.615111 5.412635 6.369431 4.607111 3.746206 47 H 8.326931 8.717017 10.469387 8.725041 6.887082 48 H 7.085302 7.678655 8.725585 6.980719 6.159693 16 17 18 19 20 16 C 0.000000 17 C 2.368500 0.000000 18 C 6.682764 6.885248 0.000000 19 C 1.385049 2.784695 8.040164 0.000000 20 C 2.755465 1.392969 8.215858 2.425261 0.000000 21 C 3.851651 4.376803 6.854936 4.630155 5.081689 22 C 6.684457 7.343739 1.372821 8.031881 8.603723 23 C 2.362374 2.383610 8.694118 1.384777 1.383834 24 C 7.970748 7.885614 1.474152 9.322147 9.251156 25 C 5.015791 4.469992 7.293131 5.714712 5.227017 26 C 9.159480 9.224205 2.513779 10.526689 10.588482 27 C 8.216752 7.717188 2.492790 9.518910 9.084055 28 C 10.369497 10.237949 3.785804 11.730401 11.616035 29 C 9.544184 8.898332 3.772961 10.831970 10.257460 30 C 10.550474 10.099519 4.284902 11.877445 11.473505 31 C 11.901802 11.326942 5.713135 13.216042 12.693046 32 H 2.755275 3.863374 4.311597 3.981651 4.830433 33 H 4.160184 4.513816 3.659773 5.495236 5.773882 34 H 2.920805 4.139016 4.813701 4.197991 5.138628 35 H 4.574874 3.870167 4.148091 5.590186 5.013677 36 H 3.374913 3.036012 5.374835 4.154496 3.871456 37 H 4.550242 4.655637 4.302219 5.508966 5.596350 38 H 4.065989 2.947303 4.988947 5.128749 4.271829 39 H 3.350569 1.081261 6.699492 3.865920 2.141629 40 H 2.152936 3.866367 8.680318 1.081732 3.409932 41 H 3.837653 2.163932 8.987002 3.400127 1.082243 42 H 3.767838 4.845487 7.124714 4.471873 5.427546 43 H 7.597120 8.379645 2.217431 8.931967 9.624921 44 H 5.909930 5.041142 7.998953 6.511714 5.711825 45 H 9.253896 9.586318 2.744798 10.623759 10.925485 46 H 7.490936 6.793203 2.687082 8.746120 8.144515 47 H 11.281271 11.251016 4.656735 12.651275 12.628532 48 H 9.905361 9.006524 4.638140 11.140029 10.333075 21 22 23 24 25 21 C 0.000000 22 C 6.897375 0.000000 23 C 5.167405 8.875021 0.000000 24 C 7.855990 2.540897 9.866842 0.000000 25 C 2.101028 7.697148 5.779972 7.993501 0.000000 26 C 8.826508 3.025337 11.149348 1.405548 9.031058 27 C 8.115576 3.785304 9.873427 1.404551 7.911503 28 C 9.883440 4.410106 12.271977 2.429780 9.875329 29 C 9.252110 4.966087 11.120935 2.429935 8.858826 30 C 10.084262 5.225263 12.267064 2.810847 9.802980 31 C 11.316566 6.629327 13.547818 4.239089 10.886892 32 H 5.000107 4.212574 4.847172 5.696806 6.106724 33 H 3.198863 3.858038 6.153208 4.695427 3.874211 34 H 2.650500 4.629964 5.130879 6.084059 4.152019 35 H 6.465066 4.912946 5.741973 4.957261 6.610593 36 H 6.224804 5.797267 4.334467 6.433938 6.691591 37 H 7.057103 4.635363 5.945318 5.363883 7.667468 38 H 3.718164 5.718079 5.173855 5.693177 3.199362 39 H 4.746358 7.348081 3.364479 7.533601 4.396107 40 H 5.141747 8.521205 2.160919 10.024773 6.458744 41 H 5.860867 9.477636 2.144406 9.928560 5.693517 42 H 1.078937 6.962001 5.239905 8.240094 3.157614 43 H 7.631462 1.078074 9.839462 2.948537 8.500110 44 H 3.143843 8.515648 6.393814 8.559099 1.079256 45 H 8.909263 2.725335 11.364712 2.165335 9.337468 46 H 7.592310 4.059618 9.000357 2.149201 7.293218 47 H 10.688015 5.063899 13.244911 3.409815 10.736493 48 H 9.633810 5.906593 11.299071 3.410010 9.027822 26 27 28 29 30 26 C 0.000000 27 C 2.414448 0.000000 28 C 1.385594 2.789624 0.000000 29 C 2.789203 1.387271 2.426490 0.000000 30 C 2.415216 2.415419 1.404360 1.402614 0.000000 31 C 3.720869 3.722068 2.454775 2.454425 1.428242 32 H 6.817536 6.160373 8.089166 7.542230 8.413962 33 H 5.718718 5.083714 6.840015 6.317317 7.106700 34 H 7.062723 6.608461 8.297379 7.913761 8.682294 35 H 6.320912 4.722988 7.262831 5.918397 7.097177 36 H 7.747804 6.393324 8.811629 7.642987 8.772941 37 H 6.566127 5.513873 7.658369 6.774447 7.756102 38 H 6.977045 5.421824 7.850486 6.501232 7.649162 39 H 8.903474 7.187763 9.811233 8.278549 9.539414 40 H 11.169516 10.328898 12.420836 11.668331 12.657523 41 H 11.293919 9.631175 12.250866 10.730494 12.001138 42 H 9.144787 8.653690 10.280380 9.845228 10.607832 43 H 2.914624 4.327506 4.251095 5.325934 5.301733 44 H 9.591348 8.334109 10.324462 9.163155 10.133028 45 H 1.082635 3.403248 2.127290 3.871716 3.388022 46 H 3.393482 1.081446 3.871055 2.142486 3.396127 47 H 2.144658 3.872360 1.082738 3.407998 2.159060 48 H 3.872064 2.146292 3.408230 1.082862 2.157332 31 32 33 34 35 31 C 0.000000 32 H 9.815062 0.000000 33 H 8.427507 3.264033 0.000000 34 H 10.046601 2.640571 1.772583 0.000000 35 H 8.339112 3.059208 4.287403 4.779084 0.000000 36 H 10.054960 2.491294 4.735358 4.560185 1.773333 37 H 9.064555 2.466622 4.860781 4.901712 1.771072 38 H 8.822374 4.055955 2.610191 3.477813 3.513946 39 H 10.699044 4.327210 4.558207 4.599384 3.577168 40 H 14.022113 4.506332 6.170765 4.679183 6.456526 41 H 13.160319 5.805738 6.624611 6.134586 5.570035 42 H 11.885288 4.960573 3.584895 2.552423 6.891429 43 H 6.634937 5.140849 4.703137 5.411016 5.965005 44 H 11.121703 7.041760 4.768513 5.203241 7.217563 45 H 4.580161 6.847694 5.855131 7.026148 6.803115 46 H 4.594225 5.604976 4.675542 6.166560 3.829415 47 H 2.677950 8.961792 7.688621 9.100809 8.292591 48 H 2.677729 8.071421 6.849728 8.473219 6.110123 36 37 38 39 40 36 H 0.000000 37 H 1.768437 0.000000 38 H 4.025558 4.838789 0.000000 39 H 3.197762 4.735457 2.460134 0.000000 40 H 4.952377 6.149760 6.105021 4.947589 0.000000 41 H 4.537846 6.300465 4.814203 2.487144 4.297985 42 H 6.477578 7.227078 4.542297 5.393291 4.769731 43 H 6.825031 5.588437 6.715425 8.407181 9.351767 44 H 7.390879 8.423926 3.729177 4.805626 7.290241 45 H 8.070628 6.816877 7.455087 9.377304 11.177881 46 H 5.546316 4.857410 4.588778 6.207103 9.608593 47 H 9.804315 8.592119 8.850782 10.852107 13.302854 48 H 7.874966 7.154941 6.632755 8.282079 12.033813 41 42 43 44 45 41 H 0.000000 42 H 6.296313 0.000000 43 H 10.518635 7.623434 0.000000 44 H 5.998263 4.171290 9.319654 0.000000 45 H 11.702880 9.106788 2.247037 9.976882 0.000000 46 H 8.641565 8.188318 4.807756 7.694853 4.298383 47 H 13.286661 11.038375 4.693099 11.189148 2.446831 48 H 10.703443 10.310957 6.346760 9.223014 4.954558 46 47 48 46 H 0.000000 47 H 4.953792 0.000000 48 H 2.470571 4.303660 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): 0.2702662 0.0615347 0.0587292 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 3073.2199691768 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.40D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000080 0.000043 -0.000088 Rot= 1.000000 0.000051 -0.000000 -0.000014 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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3169 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1652 1450. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82258741 A.U. after 11 cycles NFock= 11 Conv=0.12D-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 -0.000007585 0.000001759 -0.000009709 2 9 -0.000001723 -0.000000628 0.000000550 3 9 0.000002369 -0.000000410 0.000000974 4 8 0.000001198 -0.000012917 0.000001033 5 7 -0.000007830 -0.000009295 0.000000062 6 7 0.000003121 -0.000008375 -0.000001231 7 7 -0.000005676 0.000002617 0.000007020 8 7 -0.000000336 -0.000003664 -0.000006377 9 7 0.000013070 0.000006240 -0.000007081 10 6 0.000000232 0.000007141 0.000002551 11 6 -0.000000860 0.000006423 -0.000003680 12 6 0.000007623 0.000000682 0.000001335 13 6 -0.000004609 -0.000004039 -0.000010438 14 6 0.000003041 -0.000006588 -0.000008095 15 6 -0.000004016 -0.000000724 0.000012900 16 6 -0.000000937 0.000000042 0.000002336 17 6 0.000001623 0.000000501 0.000003617 18 6 -0.000008302 0.000001898 -0.000003238 19 6 0.000000894 -0.000001480 0.000001051 20 6 -0.000003153 -0.000001405 0.000000565 21 6 0.000009026 0.000003162 0.000000315 22 6 -0.000005048 0.000000233 0.000010155 23 6 0.000001705 0.000003100 -0.000002912 24 6 0.000014500 0.000004904 0.000005788 25 6 -0.000000536 0.000007294 0.000005181 26 6 -0.000003303 -0.000002408 -0.000003478 27 6 -0.000001832 0.000003501 -0.000005336 28 6 0.000000719 -0.000001433 -0.000004905 29 6 -0.000004247 -0.000001310 0.000000491 30 6 -0.000004619 0.000001096 0.000003986 31 6 -0.000008349 -0.000005887 0.000008930 32 1 0.000001446 0.000002503 0.000002260 33 1 0.000002598 -0.000004219 -0.000000092 34 1 -0.000002347 0.000003333 -0.000000695 35 1 -0.000000349 0.000002165 -0.000000051 36 1 0.000001811 -0.000001026 0.000000381 37 1 -0.000000014 0.000000656 -0.000000828 38 1 -0.000003056 0.000002334 0.000002667 39 1 0.000003100 0.000003202 0.000002003 40 1 -0.000000575 -0.000000463 -0.000000757 41 1 -0.000000800 0.000000228 -0.000000179 42 1 -0.000000320 -0.000000829 0.000000317 43 1 0.000005793 -0.000004162 -0.000007580 44 1 -0.000000156 -0.000000316 0.000000401 45 1 0.000002045 0.000003396 -0.000001326 46 1 0.000002405 0.000000834 0.000001507 47 1 0.000001252 0.000001118 -0.000000055 48 1 0.000001008 0.000001215 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014500 RMS 0.000004484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015862 RMS 0.000002954 Search for a local minimum. Step number 46 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 35 27 36 37 38 39 40 41 42 43 44 45 46 DE= -2.29D-07 DEPred=-2.29D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.04D-02 DXMaxT set to 6.64D-02 ITU= 0 -1 0 0 0 0 0 1 1 -1 0 -1 0 1 1 1 1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00017 0.00162 0.00265 0.00331 0.00506 Eigenvalues --- 0.00648 0.00894 0.01466 0.01484 0.01569 Eigenvalues --- 0.01685 0.01757 0.01864 0.01982 0.02051 Eigenvalues --- 0.02059 0.02112 0.02127 0.02138 0.02160 Eigenvalues --- 0.02163 0.02176 0.02180 0.02199 0.02227 Eigenvalues --- 0.02239 0.02281 0.02284 0.02310 0.02430 Eigenvalues --- 0.02451 0.02493 0.02879 0.03782 0.04340 Eigenvalues --- 0.04731 0.04797 0.05311 0.05473 0.05558 Eigenvalues --- 0.05608 0.05910 0.06480 0.06635 0.06724 Eigenvalues --- 0.07902 0.08326 0.09198 0.09328 0.12145 Eigenvalues --- 0.13651 0.13978 0.14965 0.15138 0.15550 Eigenvalues --- 0.15958 0.15995 0.16002 0.16009 0.16019 Eigenvalues --- 0.16025 0.16065 0.16103 0.16615 0.17483 Eigenvalues --- 0.18159 0.18885 0.19093 0.19797 0.21589 Eigenvalues --- 0.22015 0.22468 0.22896 0.23345 0.23997 Eigenvalues --- 0.24104 0.24450 0.24606 0.24900 0.24988 Eigenvalues --- 0.25134 0.25614 0.26031 0.26336 0.26604 Eigenvalues --- 0.26841 0.27676 0.28769 0.29435 0.30434 Eigenvalues --- 0.31307 0.31736 0.33401 0.34383 0.34562 Eigenvalues --- 0.34664 0.34840 0.34887 0.35088 0.35353 Eigenvalues --- 0.35522 0.35615 0.35667 0.35707 0.35746 Eigenvalues --- 0.35790 0.35821 0.36036 0.36100 0.36190 Eigenvalues --- 0.36640 0.37095 0.40788 0.40929 0.41436 Eigenvalues --- 0.42251 0.42534 0.42972 0.44290 0.45516 Eigenvalues --- 0.46064 0.46543 0.46832 0.47088 0.47566 Eigenvalues --- 0.47759 0.48452 0.49214 0.49504 0.50306 Eigenvalues --- 0.50972 0.51615 0.53742 0.54106 0.58873 Eigenvalues --- 0.62552 0.64489 1.24358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.34011711D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65322 0.11867 0.34347 -0.06841 -0.04696 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00146616 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33166 -0.00001 0.00003 -0.00008 -0.00005 3.33161 R2 3.25404 0.00001 0.00001 0.00001 0.00002 3.25406 R3 2.57997 0.00000 0.00001 -0.00002 -0.00000 2.57997 R4 2.56289 -0.00000 -0.00009 0.00008 -0.00001 2.56288 R5 2.68030 -0.00001 -0.00005 0.00003 -0.00001 2.68029 R6 1.84151 0.00000 -0.00002 0.00002 0.00000 1.84151 R7 2.57200 -0.00000 -0.00003 0.00003 -0.00000 2.57199 R8 2.75808 0.00000 -0.00002 0.00003 0.00001 2.75809 R9 2.54295 -0.00000 0.00004 -0.00004 -0.00001 2.54294 R10 2.45091 0.00000 0.00001 0.00000 0.00001 2.45092 R11 2.61354 -0.00000 0.00000 -0.00001 -0.00001 2.61353 R12 2.50198 0.00000 -0.00001 0.00001 -0.00000 2.50198 R13 2.50535 0.00000 -0.00001 0.00001 0.00001 2.50535 R14 2.56615 -0.00001 0.00002 -0.00003 -0.00001 2.56614 R15 2.18615 0.00002 0.00005 -0.00003 0.00002 2.18617 R16 2.97181 -0.00000 0.00004 -0.00003 0.00002 2.97182 R17 2.93633 0.00000 0.00003 -0.00002 0.00000 2.93633 R18 2.91746 0.00000 -0.00002 0.00002 0.00000 2.91746 R19 2.90846 0.00001 -0.00001 0.00003 0.00003 2.90849 R20 2.85770 -0.00000 -0.00000 0.00000 -0.00000 2.85770 R21 2.06231 -0.00000 -0.00000 0.00000 0.00000 2.06231 R22 2.06029 0.00000 -0.00000 0.00000 0.00000 2.06029 R23 2.05537 -0.00000 -0.00000 0.00000 -0.00000 2.05537 R24 2.63718 0.00000 -0.00002 0.00003 0.00001 2.63719 R25 2.64401 -0.00001 0.00001 -0.00003 -0.00001 2.64400 R26 2.05813 0.00000 0.00000 -0.00000 -0.00000 2.05813 R27 2.06245 -0.00000 -0.00001 0.00000 -0.00001 2.06245 R28 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R29 2.61736 -0.00000 -0.00001 0.00001 -0.00000 2.61736 R30 2.63233 0.00000 -0.00002 0.00002 0.00000 2.63233 R31 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R32 2.59426 0.00000 -0.00002 0.00003 0.00001 2.59427 R33 2.78574 0.00001 -0.00001 0.00006 0.00005 2.78579 R34 2.61685 0.00000 0.00002 -0.00002 0.00000 2.61685 R35 2.04418 0.00000 0.00000 -0.00000 0.00000 2.04418 R36 2.61507 -0.00000 0.00003 -0.00004 -0.00001 2.61506 R37 2.04514 0.00000 0.00001 -0.00000 0.00000 2.04514 R38 2.03890 -0.00000 -0.00001 0.00001 -0.00000 2.03890 R39 2.03726 -0.00000 -0.00000 0.00000 -0.00000 2.03726 R40 2.65610 -0.00000 -0.00001 0.00001 -0.00000 2.65610 R41 2.65422 0.00000 -0.00001 0.00002 0.00001 2.65423 R42 2.03950 0.00000 -0.00000 0.00001 0.00000 2.03950 R43 2.61839 0.00000 0.00002 -0.00002 -0.00000 2.61839 R44 2.04588 -0.00000 -0.00000 -0.00000 -0.00001 2.04588 R45 2.62156 -0.00000 0.00000 -0.00001 -0.00000 2.62156 R46 2.04364 -0.00000 0.00001 -0.00002 -0.00001 2.04362 R47 2.65386 -0.00001 -0.00000 -0.00001 -0.00001 2.65384 R48 2.04608 0.00000 -0.00001 0.00001 0.00000 2.04608 R49 2.65056 0.00000 0.00001 -0.00001 -0.00000 2.65055 R50 2.04631 0.00000 -0.00001 0.00001 0.00000 2.04632 R51 2.69899 0.00000 -0.00000 0.00001 0.00001 2.69899 A1 1.55862 -0.00000 -0.00001 0.00001 0.00000 1.55862 A2 1.88958 -0.00001 -0.00004 0.00001 -0.00003 1.88955 A3 2.10538 0.00001 -0.00001 0.00006 0.00006 2.10544 A4 1.90556 -0.00001 -0.00001 -0.00002 -0.00003 1.90553 A5 2.27224 0.00000 0.00002 -0.00004 -0.00002 2.27221 A6 1.96613 0.00000 -0.00001 0.00002 0.00001 1.96614 A7 1.79765 0.00001 -0.00001 0.00005 0.00004 1.79768 A8 1.79844 0.00000 -0.00005 0.00005 0.00000 1.79845 A9 1.87102 -0.00000 -0.00009 0.00003 -0.00006 1.87096 A10 1.90246 0.00000 -0.00002 0.00004 0.00002 1.90248 A11 1.92556 -0.00000 0.00002 -0.00004 -0.00002 1.92554 A12 1.92194 -0.00001 -0.00001 -0.00000 -0.00002 1.92192 A13 1.90800 0.00000 0.00001 0.00002 0.00003 1.90803 A14 1.93386 0.00000 0.00007 -0.00004 0.00003 1.93390 A15 1.94922 0.00001 0.00000 0.00002 0.00003 1.94924 A16 1.98207 -0.00000 -0.00007 0.00005 -0.00002 1.98205 A17 1.85354 -0.00000 -0.00003 0.00003 -0.00000 1.85353 A18 1.92218 -0.00000 -0.00002 0.00000 -0.00002 1.92217 A19 1.88855 0.00000 0.00008 -0.00004 0.00005 1.88859 A20 1.86264 0.00000 0.00005 -0.00008 -0.00003 1.86261 A21 1.96115 0.00001 0.00000 0.00003 0.00003 1.96118 A22 1.88655 0.00000 0.00002 0.00004 0.00007 1.88662 A23 1.87189 -0.00001 -0.00001 -0.00008 -0.00008 1.87181 A24 1.89633 -0.00001 -0.00009 0.00007 -0.00002 1.89630 A25 1.94472 0.00000 0.00006 -0.00006 -0.00000 1.94472 A26 1.90163 0.00000 0.00002 -0.00000 0.00002 1.90165 A27 2.15172 0.00001 0.00001 -0.00001 0.00001 2.15172 A28 2.10891 -0.00001 -0.00002 -0.00000 -0.00002 2.10889 A29 2.02252 0.00000 0.00001 0.00001 0.00002 2.02253 A30 1.93332 -0.00000 -0.00001 -0.00001 -0.00002 1.93330 A31 1.93258 0.00000 0.00001 -0.00000 0.00000 1.93258 A32 1.91412 -0.00000 -0.00003 0.00003 0.00000 1.91412 A33 1.89947 0.00000 0.00002 -0.00001 0.00001 1.89948 A34 1.89520 0.00000 0.00003 -0.00002 0.00001 1.89521 A35 1.88817 -0.00000 -0.00001 0.00000 -0.00001 1.88817 A36 1.97688 0.00000 -0.00000 0.00001 0.00000 1.97689 A37 2.10114 0.00000 0.00008 -0.00004 0.00003 2.10118 A38 2.20455 -0.00001 -0.00007 0.00004 -0.00004 2.20451 A39 2.08494 0.00000 -0.00001 0.00002 0.00001 2.08495 A40 2.03259 -0.00000 0.00001 -0.00001 0.00000 2.03260 A41 2.16565 -0.00000 -0.00001 -0.00001 -0.00002 2.16563 A42 2.13595 0.00000 0.00000 -0.00000 -0.00000 2.13595 A43 2.06391 -0.00000 -0.00003 0.00000 -0.00003 2.06388 A44 2.08328 0.00000 0.00003 -0.00000 0.00003 2.08331 A45 1.99598 -0.00000 0.00002 -0.00004 -0.00002 1.99596 A46 2.08216 0.00000 -0.00001 0.00001 0.00001 2.08216 A47 2.20503 0.00000 -0.00001 0.00002 0.00001 2.20505 A48 2.04302 -0.00000 0.00002 -0.00002 0.00000 2.04302 A49 2.11314 0.00000 0.00003 -0.00002 0.00002 2.11315 A50 2.12703 -0.00000 -0.00005 0.00004 -0.00002 2.12701 A51 2.06428 -0.00000 0.00001 -0.00002 -0.00001 2.06427 A52 2.11887 0.00000 0.00002 -0.00001 0.00001 2.11889 A53 2.10003 0.00000 -0.00003 0.00003 -0.00000 2.10003 A54 1.92622 0.00000 0.00003 -0.00001 0.00002 1.92624 A55 2.14709 -0.00000 -0.00001 0.00000 -0.00001 2.14708 A56 2.20986 -0.00000 -0.00002 0.00001 -0.00001 2.20985 A57 1.92710 0.00000 -0.00000 0.00000 0.00000 1.92710 A58 2.10140 0.00001 -0.00004 0.00007 0.00003 2.10142 A59 2.25466 -0.00001 0.00004 -0.00007 -0.00003 2.25463 A60 2.06575 -0.00000 0.00001 -0.00002 -0.00001 2.06574 A61 2.08248 -0.00000 0.00002 -0.00002 0.00000 2.08249 A62 2.13495 0.00000 -0.00003 0.00004 0.00001 2.13496 A63 2.12204 0.00001 -0.00002 0.00004 0.00002 2.12206 A64 2.09372 -0.00000 -0.00000 -0.00001 -0.00001 2.09372 A65 2.06742 -0.00000 0.00002 -0.00004 -0.00001 2.06741 A66 1.99689 -0.00000 0.00004 -0.00007 -0.00003 1.99686 A67 2.12691 0.00000 -0.00004 0.00005 0.00001 2.12692 A68 2.15939 0.00000 -0.00000 0.00002 0.00002 2.15940 A69 2.11254 0.00000 -0.00001 0.00001 0.00001 2.11254 A70 2.10174 0.00000 0.00001 0.00001 0.00002 2.10176 A71 2.06891 -0.00000 -0.00001 -0.00002 -0.00003 2.06888 A72 2.11191 0.00000 -0.00001 0.00002 0.00000 2.11191 A73 2.07844 0.00000 -0.00002 0.00002 -0.00000 2.07844 A74 2.09284 -0.00000 0.00004 -0.00004 -0.00000 2.09283 A75 2.09300 0.00000 -0.00001 0.00002 0.00001 2.09301 A76 2.09714 0.00000 0.00001 -0.00000 0.00000 2.09715 A77 2.09304 -0.00000 0.00001 -0.00002 -0.00001 2.09303 A78 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A79 2.09718 0.00000 -0.00001 0.00001 0.00000 2.09718 A80 2.09262 -0.00000 0.00001 -0.00001 -0.00000 2.09262 A81 2.08811 0.00000 0.00001 -0.00001 -0.00000 2.08811 A82 2.09672 -0.00000 -0.00001 0.00000 -0.00001 2.09670 A83 2.09836 0.00000 0.00000 0.00001 0.00001 2.09837 A84 3.14101 0.00000 0.00014 -0.00009 0.00004 3.14106 A85 3.14160 -0.00000 -0.00024 0.00023 -0.00001 3.14160 D1 0.00981 0.00000 0.00007 -0.00003 0.00004 0.00984 D2 3.11611 -0.00000 0.00006 -0.00005 0.00000 3.11611 D3 -0.00472 0.00000 -0.00000 0.00006 0.00006 -0.00466 D4 -3.13914 0.00000 0.00012 0.00026 0.00038 -3.13876 D5 -2.77204 0.00000 -0.00013 0.00006 -0.00008 -2.77212 D6 -0.69208 -0.00000 -0.00021 0.00009 -0.00012 -0.69220 D7 1.43511 0.00000 -0.00011 0.00004 -0.00008 1.43503 D8 3.14073 0.00000 -0.00004 0.00017 0.00013 3.14086 D9 -0.00301 -0.00000 -0.00001 -0.00003 -0.00004 -0.00304 D10 -1.00846 -0.00000 -0.00009 0.00011 0.00002 -1.00844 D11 1.08389 -0.00000 -0.00019 0.00024 0.00005 1.08394 D12 3.13187 -0.00000 -0.00016 0.00022 0.00006 3.13193 D13 2.13578 0.00000 -0.00013 0.00036 0.00022 2.13600 D14 -2.05505 0.00000 -0.00023 0.00049 0.00026 -2.05480 D15 -0.00708 0.00000 -0.00020 0.00047 0.00027 -0.00681 D16 -0.00066 0.00000 0.00008 0.00000 0.00008 -0.00058 D17 -3.13702 0.00000 0.00009 -0.00007 0.00002 -3.13700 D18 3.13852 0.00000 0.00012 -0.00022 -0.00011 3.13842 D19 0.00216 -0.00000 0.00013 -0.00029 -0.00017 0.00199 D20 -0.01203 -0.00000 -0.00012 -0.00001 -0.00013 -0.01216 D21 -3.11584 -0.00000 -0.00011 0.00001 -0.00009 -3.11593 D22 0.00844 0.00000 0.00012 0.00006 0.00018 0.00862 D23 -3.13811 0.00000 0.00007 -0.00011 -0.00005 -3.13815 D24 0.00581 -0.00000 -0.00006 0.00004 -0.00002 0.00579 D25 -3.13919 0.00000 0.00003 0.00001 0.00004 -3.13915 D26 0.00392 -0.00000 -0.00011 0.00002 -0.00009 0.00384 D27 3.14006 -0.00000 -0.00012 0.00010 -0.00002 3.14003 D28 -0.00622 0.00000 0.00010 -0.00004 0.00007 -0.00616 D29 3.13884 0.00000 0.00001 -0.00001 0.00000 3.13885 D30 -0.91677 0.00000 -0.00009 0.00010 0.00000 -0.91676 D31 1.26970 0.00000 -0.00017 0.00016 -0.00001 1.26969 D32 -2.97191 -0.00000 -0.00017 0.00011 -0.00006 -2.97197 D33 -2.98414 0.00000 -0.00001 0.00004 0.00002 -2.98412 D34 -0.79767 0.00000 -0.00009 0.00010 0.00001 -0.79767 D35 1.24390 -0.00000 -0.00010 0.00005 -0.00004 1.24386 D36 1.17056 -0.00000 -0.00011 0.00008 -0.00003 1.17053 D37 -2.92616 -0.00000 -0.00019 0.00014 -0.00004 -2.92620 D38 -0.88458 -0.00000 -0.00019 0.00009 -0.00010 -0.88467 D39 1.14415 0.00000 0.00010 -0.00009 0.00000 1.14416 D40 -0.94251 -0.00000 0.00013 -0.00021 -0.00008 -0.94259 D41 -3.03775 0.00000 0.00013 -0.00022 -0.00008 -3.03784 D42 -3.09108 -0.00000 -0.00002 -0.00004 -0.00006 -3.09114 D43 1.10544 -0.00000 0.00001 -0.00016 -0.00015 1.10530 D44 -0.98980 -0.00000 0.00001 -0.00016 -0.00015 -0.98995 D45 -0.97800 0.00000 0.00003 -0.00004 -0.00001 -0.97801 D46 -3.06467 -0.00000 0.00006 -0.00016 -0.00009 -3.06476 D47 1.12328 0.00000 0.00007 -0.00016 -0.00010 1.12318 D48 -3.10190 -0.00000 -0.00009 0.00001 -0.00008 -3.10198 D49 0.05008 -0.00000 -0.00009 -0.00009 -0.00017 0.04991 D50 1.12791 0.00000 -0.00001 -0.00001 -0.00002 1.12789 D51 -2.00329 -0.00000 -0.00001 -0.00011 -0.00012 -2.00340 D52 -0.99338 0.00000 -0.00005 0.00001 -0.00004 -0.99342 D53 2.15861 0.00000 -0.00005 -0.00009 -0.00014 2.15847 D54 1.12867 -0.00000 -0.00008 -0.00043 -0.00051 1.12816 D55 -0.98041 -0.00000 -0.00010 -0.00041 -0.00051 -0.98092 D56 -3.06288 -0.00000 -0.00007 -0.00043 -0.00051 -3.06338 D57 -1.09060 0.00000 0.00002 -0.00051 -0.00049 -1.09109 D58 3.08351 0.00000 0.00000 -0.00050 -0.00049 3.08302 D59 1.00104 0.00000 0.00003 -0.00052 -0.00049 1.00056 D60 -3.12052 0.00000 -0.00007 -0.00040 -0.00047 -3.12099 D61 1.05359 0.00000 -0.00009 -0.00038 -0.00047 1.05312 D62 -1.02888 0.00000 -0.00006 -0.00041 -0.00047 -1.02935 D63 1.92027 -0.00000 -0.00012 0.00008 -0.00003 1.92024 D64 -1.26156 -0.00000 -0.00013 0.00006 -0.00007 -1.26163 D65 -2.16207 0.00000 -0.00018 0.00015 -0.00003 -2.16209 D66 0.93928 0.00000 -0.00020 0.00013 -0.00006 0.93922 D67 -0.11599 0.00000 -0.00007 0.00007 0.00000 -0.11598 D68 2.98537 0.00000 -0.00008 0.00005 -0.00003 2.98533 D69 0.00735 -0.00000 0.00001 -0.00002 -0.00001 0.00734 D70 -3.13497 0.00000 0.00003 -0.00004 -0.00001 -3.13498 D71 3.13902 0.00000 0.00000 0.00008 0.00008 3.13910 D72 -0.00329 0.00000 0.00002 0.00006 0.00008 -0.00321 D73 3.13503 0.00000 -0.00001 0.00002 0.00001 3.13504 D74 0.00261 -0.00000 -0.00003 0.00002 -0.00000 0.00260 D75 0.00309 -0.00000 0.00000 -0.00007 -0.00007 0.00302 D76 -3.12933 -0.00000 -0.00002 -0.00007 -0.00009 -3.12942 D77 -3.14076 -0.00000 -0.00001 -0.00003 -0.00004 -3.14081 D78 0.00139 -0.00000 0.00001 -0.00004 -0.00003 0.00137 D79 0.00153 -0.00000 -0.00003 -0.00001 -0.00004 0.00149 D80 -3.13950 -0.00000 -0.00001 -0.00001 -0.00002 -3.13952 D81 -0.00121 0.00000 -0.00002 0.00005 0.00003 -0.00118 D82 -3.14050 0.00000 0.00000 0.00002 0.00002 -3.14048 D83 3.13111 0.00000 0.00001 0.00005 0.00005 3.13116 D84 -0.00818 0.00000 0.00002 0.00002 0.00004 -0.00814 D85 -0.00080 -0.00000 -0.00007 -0.00008 -0.00015 -0.00095 D86 3.13281 -0.00000 -0.00020 -0.00030 -0.00050 3.13230 D87 -3.13704 -0.00000 -0.00001 0.00010 0.00010 -3.13694 D88 -0.00342 -0.00000 -0.00014 -0.00012 -0.00026 -0.00368 D89 3.11951 0.00000 -0.00249 0.00016 -0.00233 3.11718 D90 -0.02223 0.00000 -0.00253 0.00015 -0.00239 -0.02462 D91 -0.02768 -0.00000 -0.00256 -0.00003 -0.00259 -0.03027 D92 3.11376 -0.00000 -0.00259 -0.00005 -0.00264 3.11112 D93 -3.14144 -0.00000 -0.00002 0.00001 -0.00002 -3.14146 D94 0.00060 0.00000 0.00001 -0.00001 -0.00000 0.00059 D95 -0.00042 -0.00000 -0.00004 0.00001 -0.00003 -0.00045 D96 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D97 3.14130 0.00000 0.00005 -0.00003 0.00002 3.14132 D98 -0.00074 0.00000 0.00001 -0.00000 0.00001 -0.00073 D99 -0.00257 0.00000 0.00003 0.00001 0.00003 -0.00254 D100 3.13857 0.00000 -0.00001 0.00003 0.00002 3.13859 D101 3.13924 -0.00000 -0.00012 -0.00011 -0.00023 3.13901 D102 -0.00346 -0.00000 -0.00025 -0.00016 -0.00042 -0.00388 D103 -0.00220 -0.00000 -0.00008 -0.00009 -0.00017 -0.00237 D104 3.13828 -0.00000 -0.00022 -0.00015 -0.00036 3.13791 D105 -3.13915 0.00000 0.00007 0.00014 0.00022 -3.13893 D106 0.00184 0.00000 0.00003 0.00011 0.00015 0.00199 D107 0.00230 0.00000 0.00004 0.00012 0.00016 0.00246 D108 -3.13990 0.00000 -0.00000 0.00009 0.00009 -3.13981 D109 0.00074 0.00000 0.00006 0.00002 0.00008 0.00081 D110 -3.14156 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D111 -3.13976 0.00000 0.00020 0.00007 0.00026 -3.13950 D112 0.00112 0.00000 0.00013 0.00002 0.00015 0.00128 D113 -0.00093 -0.00000 0.00002 -0.00007 -0.00005 -0.00098 D114 3.14080 -0.00000 0.00000 -0.00007 -0.00007 3.14073 D115 3.14127 0.00000 0.00006 -0.00004 0.00002 3.14129 D116 -0.00018 0.00000 0.00005 -0.00005 -0.00000 -0.00018 D117 0.00068 0.00000 -0.00000 0.00004 0.00003 0.00071 D118 3.14117 0.00000 -0.00001 0.00003 0.00001 3.14118 D119 -3.14021 0.00000 0.00006 0.00009 0.00015 -3.14006 D120 0.00028 0.00000 0.00005 0.00008 0.00013 0.00040 D121 -0.00058 -0.00000 -0.00004 -0.00001 -0.00005 -0.00063 D122 -3.14107 -0.00000 -0.00003 0.00000 -0.00003 -3.14109 D123 3.14087 -0.00000 -0.00002 -0.00001 -0.00003 3.14084 D124 0.00038 -0.00000 -0.00001 0.00000 -0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010080 0.001800 NO RMS Displacement 0.001466 0.001200 NO Predicted change in Energy=-1.546617D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749470 -1.734178 2.534840 2 9 0 -3.576719 -1.158401 1.744048 3 9 0 -7.062913 -1.184163 -1.396137 4 8 0 -0.922204 0.314058 -1.303241 5 7 0 -2.139452 2.073132 0.735552 6 7 0 1.560952 -1.012426 0.207307 7 7 0 -1.829111 2.813204 -0.363727 8 7 0 -3.454643 3.825936 0.825847 9 7 0 8.718355 0.902241 -1.619937 10 6 0 -1.588316 -0.199102 -0.161021 11 6 0 -0.887792 -1.555837 0.215367 12 6 0 -1.447248 0.816998 1.006053 13 6 0 -3.075294 -0.463555 -0.481098 14 6 0 -0.809363 -2.509027 -0.990503 15 6 0 0.483045 -1.378590 0.828737 16 6 0 -3.991367 -0.927524 0.463931 17 6 0 -3.579464 -0.255353 -1.769533 18 6 0 2.666668 -0.972512 1.037098 19 6 0 -5.326508 -1.177400 0.193166 20 6 0 -4.913059 -0.490768 -2.095834 21 6 0 -3.110383 2.696222 1.428273 22 6 0 2.412554 -1.333972 2.336878 23 6 0 -5.760198 -0.948270 -1.101834 24 6 0 3.971384 -0.569664 0.481552 25 6 0 -2.647109 3.849642 -0.265637 26 6 0 5.119948 -0.484536 1.287229 27 6 0 4.087134 -0.260282 -0.883610 28 6 0 6.341376 -0.107567 0.752554 29 6 0 5.304913 0.118166 -1.429786 30 6 0 6.443516 0.197208 -0.614519 31 6 0 7.700191 0.586763 -1.170309 32 1 0 -1.515041 -2.021147 0.977630 33 1 0 -0.389330 1.037584 1.150323 34 1 0 -1.854341 0.417394 1.932115 35 1 0 -0.173802 -2.092984 -1.770980 36 1 0 -1.802690 -2.690647 -1.404591 37 1 0 -0.391257 -3.467183 -0.675076 38 1 0 -1.093856 1.272059 -1.352165 39 1 0 -2.899854 0.093052 -2.534958 40 1 0 -5.995204 -1.535137 0.964539 41 1 0 -5.286032 -0.325280 -3.098210 42 1 0 -3.523078 2.303976 2.344751 43 1 0 3.091471 -1.394603 3.172123 44 1 0 -2.655412 4.640402 -1.000092 45 1 0 5.066283 -0.712577 2.344209 46 1 0 3.209519 -0.320780 -1.512611 47 1 0 7.217095 -0.046679 1.386378 48 1 0 5.378762 0.352925 -2.484313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435402 0.000000 3 F 8.762901 4.692011 0.000000 4 O 4.660540 4.301227 6.321519 0.000000 5 N 5.106752 3.677717 6.276506 2.955116 0.000000 6 N 2.568431 5.364564 8.773344 3.194899 4.846927 7 N 5.977412 4.823950 6.666145 2.819734 1.361041 8 N 7.177053 5.069675 6.561853 4.824889 2.193217 9 N 9.365682 12.912455 15.920163 9.663676 11.171897 10 C 3.884504 2.916039 5.697988 1.418346 2.504124 11 C 2.844712 3.118517 6.392746 2.409121 3.873843 12 C 3.697467 2.996912 6.427352 2.421045 1.459517 13 C 5.033805 2.384431 4.154236 2.432365 2.964931 14 C 3.931717 4.118278 6.405208 2.842595 5.073912 15 C 1.763013 4.167489 7.869520 3.063513 4.335961 16 C 5.235924 1.365260 3.600015 3.752890 3.536566 17 C 6.281260 3.627775 3.624435 2.757298 3.710920 18 C 2.549316 6.286033 10.031459 4.473527 5.697864 19 C 6.535362 2.338238 2.353939 4.884832 4.584481 20 C 7.419801 4.120222 2.364793 4.147635 4.720511 21 C 5.979248 3.895549 6.217489 4.233676 1.345665 22 C 1.721976 6.021101 10.185397 5.204525 5.907060 23 C 7.497922 3.593157 1.356217 5.004021 5.061092 24 C 3.994097 7.675569 11.209774 5.283337 6.662672 25 C 7.110448 5.475719 6.790917 4.068449 2.101448 26 C 4.713726 8.734689 12.494480 6.622378 7.716534 27 C 4.999817 8.151432 11.199991 5.059587 6.843748 28 C 6.090305 10.022769 13.618035 7.560664 8.756721 29 C 6.316763 9.517680 12.436250 6.231482 7.995571 30 C 6.787552 10.382948 13.599365 7.398771 8.888707 31 C 8.211419 11.777426 14.870656 8.627730 10.132135 32 H 2.763199 2.362677 6.092142 3.317682 4.148688 33 H 3.300972 3.915904 7.480463 2.612933 2.075409 34 H 3.431090 2.342026 6.385254 3.368543 2.062648 35 H 4.418287 4.980834 6.958902 2.563735 5.244330 36 H 4.790352 3.925415 5.471701 3.132695 5.233279 37 H 3.822058 4.618420 7.088237 3.869660 5.978389 38 H 5.248249 4.653845 6.454812 0.974487 2.468511 39 H 6.508394 4.509342 4.501028 2.340314 3.898097 40 H 6.927921 2.568780 2.614570 5.856422 5.285722 41 H 8.375173 5.202239 2.606154 4.761687 5.509180 42 H 5.881963 3.514509 6.220272 4.902261 2.134767 43 H 2.450797 6.823485 11.136642 6.249639 6.732356 44 H 8.045138 6.481144 7.314949 4.670457 3.141585 45 H 4.440145 8.675278 12.701574 7.086596 7.891170 46 H 4.942812 7.573669 10.309309 4.185449 6.276666 47 H 6.782093 10.856808 14.592974 8.579765 9.615724 48 H 7.139905 10.018172 12.583403 6.410820 8.357642 6 7 8 9 10 6 N 0.000000 7 N 5.143350 0.000000 8 N 6.996323 2.254566 0.000000 9 N 7.631067 10.792538 12.755851 0.000000 10 C 3.273386 3.028705 4.545108 10.467515 0.000000 11 C 2.508328 4.506656 5.993737 10.084075 1.572620 12 C 3.610271 2.450909 3.621576 10.499647 1.553840 13 C 4.719104 3.507691 4.500193 11.926966 1.543855 14 C 3.048436 5.455170 7.101295 10.139544 2.574988 15 C 1.296971 4.933474 6.526291 8.889236 2.580959 16 C 5.558895 4.399251 4.797336 13.008750 2.587628 17 C 5.559221 3.802114 4.838232 12.353087 2.560302 18 C 1.383023 6.042018 7.780756 6.870040 4.487599 19 C 6.889451 5.335432 5.379362 14.313296 3.880283 20 C 6.891256 4.840161 5.412682 13.710667 3.857782 21 C 6.088202 2.206039 1.325777 12.346214 3.636681 22 C 2.315964 6.517980 7.958132 7.773041 4.851226 23 C 7.437554 5.490622 5.641327 14.605524 4.341771 24 C 2.466056 6.767868 8.636302 5.395970 5.608965 25 C 6.447571 1.323989 1.357943 11.819267 4.186205 26 C 3.756508 7.867030 9.608156 4.829420 6.868749 27 C 2.852616 6.687193 8.746304 4.831340 5.721592 28 C 4.895764 8.748362 10.556505 3.506915 7.982669 29 C 4.239759 7.700260 9.775749 3.507494 7.016198 30 C 5.096866 8.680017 10.640295 2.585117 8.054381 31 C 6.491955 9.819124 11.785890 1.156871 9.376172 32 H 3.327559 5.026811 6.162262 10.955179 2.149825 33 H 2.982519 2.741924 4.156481 9.520640 2.164852 34 H 4.084553 3.318347 3.924659 11.163962 2.198193 35 H 2.844397 5.365733 7.248520 9.384276 2.860002 36 H 4.090077 5.601471 7.083054 11.119695 2.792888 37 H 3.258151 6.450397 8.051502 10.147396 3.518175 38 H 3.833906 1.973002 4.103576 9.822828 1.956433 39 H 5.351718 3.641423 5.053437 11.682244 2.727831 40 H 7.611972 6.166741 5.934205 15.136352 4.740520 41 H 7.634121 5.410894 5.998733 14.135592 4.723992 42 H 6.435413 3.234917 2.151305 12.943581 4.035789 43 H 3.358374 7.376991 8.695438 7.739583 5.868516 44 H 7.154720 2.103899 2.153179 11.988355 5.026284 45 H 4.116261 8.204298 9.772907 5.626697 7.129063 46 H 2.480779 6.043970 8.189914 5.643986 4.986063 47 H 5.857886 9.647572 11.366500 3.491727 8.941641 48 H 4.866690 7.905902 10.052264 3.493104 7.364957 11 12 13 14 15 11 C 0.000000 12 C 2.562913 0.000000 13 C 2.542304 2.549895 0.000000 14 C 1.539105 3.931358 3.094818 0.000000 15 C 1.512228 2.928836 3.900607 2.501568 0.000000 16 C 3.176278 3.132059 1.395541 3.839490 4.511863 17 C 3.588341 3.660623 1.399143 3.655051 4.951429 18 C 3.694549 4.486381 5.961047 4.307533 2.230811 19 C 4.454875 4.437011 2.456048 4.855812 5.847679 20 C 4.762226 4.831542 2.446526 4.704832 6.201555 21 C 4.948845 2.544754 3.692035 6.183833 5.465919 22 C 3.929671 4.614742 6.230176 4.778386 2.449384 23 C 5.083748 5.114772 2.798030 5.192217 6.549074 24 C 4.965379 5.617785 7.112920 5.365037 3.597694 25 C 5.704890 3.500542 4.339751 6.658485 6.191117 26 C 6.195928 6.700830 8.383879 6.666585 4.744514 27 C 5.257006 5.946490 7.176609 5.389246 4.143936 28 C 7.392356 7.847403 9.503804 7.741984 5.995109 29 C 6.622569 7.212029 8.453774 6.669295 5.530968 30 C 7.583532 8.079267 9.542650 7.750441 6.331930 31 C 8.959034 9.405594 10.848468 9.056973 7.742479 32 H 1.091329 2.839097 2.643553 2.146988 2.104138 33 H 2.801507 1.090258 3.482722 4.163894 2.588889 34 H 2.788383 1.087657 2.844362 4.265866 3.147440 35 H 2.178046 4.219191 3.568963 1.089116 2.774948 36 H 2.179242 4.270962 2.726225 1.091399 3.454538 37 H 2.166259 4.721813 4.032799 1.091956 2.718102 38 H 3.239849 2.427583 2.774385 3.808983 3.777418 39 H 3.785699 3.895243 2.135165 3.677813 4.992412 40 H 5.162106 5.120368 3.429873 5.627041 6.481563 41 H 5.642568 5.734634 3.428666 5.408488 7.057806 42 H 5.135870 2.883103 3.980597 6.453926 5.648770 43 H 4.960135 5.493907 7.227854 5.812564 3.506508 44 H 6.557073 4.483603 5.147430 7.383924 7.030135 45 H 6.379191 6.823222 8.621465 6.990763 4.873018 46 H 4.615109 5.415135 6.370501 4.605696 3.746268 47 H 8.326946 8.715585 10.468741 8.725638 6.887117 48 H 7.085291 7.680653 8.726430 6.979623 6.159747 16 17 18 19 20 16 C 0.000000 17 C 2.368510 0.000000 18 C 6.682812 6.885177 0.000000 19 C 1.385047 2.784695 8.040216 0.000000 20 C 2.755480 1.392971 8.215814 2.425269 0.000000 21 C 3.851964 4.376962 6.854702 4.630513 5.081917 22 C 6.684559 7.343726 1.372828 8.032005 8.603751 23 C 2.362374 2.383601 8.694118 1.384779 1.383831 24 C 7.970808 7.885524 1.474178 9.322195 9.251079 25 C 5.016036 4.470120 7.292908 5.714966 5.227170 26 C 9.159155 9.223671 2.513816 10.526419 10.588030 27 C 8.217254 7.717617 2.492813 9.519308 9.084387 28 C 10.369243 10.237472 3.785838 11.730174 11.615612 29 C 9.544656 8.898714 3.772987 10.832340 10.257747 30 C 10.550586 10.099456 4.284935 11.877516 11.473421 31 C 11.901946 11.326908 5.713172 13.216135 12.692980 32 H 2.755375 3.863519 4.311596 3.981781 4.830608 33 H 4.160223 4.513779 3.659566 5.495274 5.773865 34 H 2.920830 4.138941 4.813773 4.198006 5.138568 35 H 4.574596 3.869810 4.148376 5.589862 5.013301 36 H 3.374950 3.036572 5.374848 4.154521 3.871909 37 H 4.550604 4.656002 4.301840 5.509416 5.596811 38 H 4.065949 2.947106 4.988809 5.128669 4.271641 39 H 3.350568 1.081264 6.699341 3.865923 2.141651 40 H 2.152943 3.866367 8.680428 1.081732 3.409931 41 H 3.837668 2.163942 8.986941 3.400133 1.082244 42 H 3.768204 4.845686 7.124484 4.472321 5.427839 43 H 7.597306 8.379692 2.217420 8.932174 9.625008 44 H 5.910155 5.041263 7.998718 6.511946 5.711963 45 H 9.253253 9.585452 2.744861 10.623237 10.924764 46 H 7.491837 6.794158 2.687090 8.746842 8.145263 47 H 11.280799 11.250290 4.656775 12.650861 12.627892 48 H 9.906110 9.007260 4.638165 11.140629 10.333649 21 22 23 24 25 21 C 0.000000 22 C 6.897164 0.000000 23 C 5.167715 8.875099 0.000000 24 C 7.855809 2.540935 9.866820 0.000000 25 C 2.101031 7.696956 5.780182 7.993311 0.000000 26 C 8.824708 3.025440 11.149002 1.405547 9.029046 27 C 8.117265 3.785310 9.873748 1.404558 7.913495 28 C 9.881982 4.410192 12.271659 2.429781 9.873655 29 C 9.253761 4.966106 11.121219 2.429943 8.860802 30 C 10.084397 5.225314 12.267038 2.810854 9.803135 31 C 11.316844 6.629381 13.547807 4.239100 10.887214 32 H 5.000177 4.212572 4.847329 5.696820 6.106838 33 H 3.198823 3.857816 6.153214 4.695352 3.874298 34 H 2.650388 4.630066 5.130848 6.084200 4.151978 35 H 6.464923 4.913230 5.741598 4.957516 6.610455 36 H 6.225235 5.797192 4.334675 6.433975 6.692208 37 H 7.057286 4.635063 5.945803 5.363398 7.667623 38 H 3.718260 5.717984 5.173710 5.693076 3.199543 39 H 4.746369 7.347983 3.364485 7.533421 4.396097 40 H 5.142144 8.521395 2.160912 10.024883 6.459019 41 H 5.861055 9.477650 2.144403 9.928452 5.693625 42 H 1.078937 6.961785 5.240301 8.239920 3.157614 43 H 7.631439 1.078072 9.839612 2.948549 8.500094 44 H 3.143850 8.515445 6.394005 8.558884 1.079257 45 H 8.905994 2.725521 11.364131 2.165346 9.333893 46 H 7.595543 4.059590 9.001017 2.149201 7.297086 47 H 10.685601 5.064009 13.244403 3.409819 10.733732 48 H 9.636647 5.906597 11.299592 3.410020 9.031288 26 27 28 29 30 26 C 0.000000 27 C 2.414443 0.000000 28 C 1.385593 2.789616 0.000000 29 C 2.789199 1.387269 2.426482 0.000000 30 C 2.415212 2.415418 1.404353 1.402613 0.000000 31 C 3.720863 3.722077 2.454765 2.454438 1.428246 32 H 6.817632 6.160295 8.089235 7.542154 8.413957 33 H 5.717319 5.085280 6.839005 6.318758 7.106946 34 H 7.061874 6.609742 8.296790 7.914975 8.682641 35 H 6.321672 4.722478 7.263445 5.917932 7.097272 36 H 7.748273 6.392819 8.812002 7.642519 8.772904 37 H 6.566597 5.512140 7.658556 6.772788 7.755356 38 H 6.975915 5.423124 7.849578 6.502441 7.649275 39 H 8.902806 7.188171 9.810622 8.278903 9.539261 40 H 11.169355 10.329301 12.420712 11.668712 12.657653 41 H 11.293443 9.631455 12.250403 10.730722 12.001000 42 H 9.143088 8.655233 10.279011 9.846741 10.607956 43 H 2.914750 4.327470 4.251194 5.325914 5.301766 44 H 9.589216 8.336199 10.322653 9.165263 10.133170 45 H 1.082631 3.403252 2.127267 3.871707 3.388001 46 H 3.393473 1.081439 3.871040 2.142478 3.396118 47 H 2.144662 3.872354 1.082740 3.407989 2.159049 48 H 3.872060 2.146293 3.408223 1.082863 2.157331 31 32 33 34 35 31 C 0.000000 32 H 9.815056 0.000000 33 H 8.427866 3.263875 0.000000 34 H 10.047029 2.640578 1.772594 0.000000 35 H 8.339161 3.059238 4.287297 4.779029 0.000000 36 H 10.054902 2.491174 4.735491 4.560284 1.773336 37 H 9.063733 2.466850 4.860556 4.901836 1.771076 38 H 8.822582 4.055928 2.610322 3.477827 3.513606 39 H 10.698924 4.327334 4.558088 4.599243 3.576839 40 H 14.022263 4.506466 6.170837 4.679244 6.456236 41 H 13.160190 5.805929 6.624584 6.134511 5.569669 42 H 11.885547 4.960637 3.584799 2.552281 6.891309 43 H 6.634969 5.140847 4.703103 5.411286 5.965233 44 H 11.122027 7.041880 4.768618 5.203206 7.217420 45 H 4.580130 6.847899 5.852533 7.024365 6.804322 46 H 4.594229 5.604821 4.678470 6.168769 3.828096 47 H 2.677924 8.961908 7.686940 9.099678 8.293469 48 H 2.677745 8.071294 6.852023 8.475067 6.109196 36 37 38 39 40 36 H 0.000000 37 H 1.768429 0.000000 38 H 4.025946 4.838647 0.000000 39 H 3.198512 4.735767 2.459815 0.000000 40 H 4.952287 6.150233 6.104972 4.947592 0.000000 41 H 4.538389 6.300948 4.813991 2.487187 4.297977 42 H 6.477928 7.227304 4.542373 5.393343 4.770239 43 H 6.824870 5.588016 6.715447 8.407132 9.352050 44 H 7.391552 8.424071 3.729363 4.805618 7.290492 45 H 8.071497 6.818261 7.453139 9.376282 11.177504 46 H 5.545285 4.854575 4.591505 6.208131 9.609259 47 H 9.804927 8.592814 8.849327 10.851224 13.302567 48 H 7.874160 7.152599 6.634859 8.282849 12.034386 41 42 43 44 45 41 H 0.000000 42 H 6.296571 0.000000 43 H 10.518701 7.623404 0.000000 44 H 5.998355 4.171296 9.319621 0.000000 45 H 11.702152 9.103665 2.247328 9.973130 0.000000 46 H 8.642252 8.191241 4.807677 7.698924 4.298388 47 H 13.285982 11.036094 4.693246 11.186169 2.446805 48 H 10.703955 10.313545 6.346717 9.226773 4.954550 46 47 48 46 H 0.000000 47 H 4.953780 0.000000 48 H 2.470567 4.303650 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): 0.2702497 0.0615324 0.0587306 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 3073.2007254534 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.41D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= -0.000010 -0.000070 -0.000005 Rot= 1.000000 -0.000045 -0.000003 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2817 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2505 996. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82258742 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000001054 -0.000000272 -0.000003084 2 9 0.000001130 -0.000000901 -0.000001475 3 9 -0.000002807 -0.000000250 -0.000000817 4 8 -0.000001630 0.000006232 0.000001025 5 7 -0.000002063 0.000009015 -0.000004352 6 7 0.000001249 0.000004553 -0.000003059 7 7 0.000009165 -0.000006042 -0.000008349 8 7 0.000003041 -0.000001591 0.000006106 9 7 -0.000008281 -0.000001598 0.000004375 10 6 0.000002818 -0.000003936 -0.000000617 11 6 -0.000003956 0.000004693 0.000004134 12 6 -0.000000627 -0.000001384 -0.000000131 13 6 -0.000001040 0.000000964 0.000001555 14 6 0.000000108 -0.000000343 -0.000000748 15 6 0.000004694 -0.000000043 -0.000002291 16 6 -0.000000187 -0.000000444 -0.000000347 17 6 0.000001383 -0.000000667 -0.000000209 18 6 -0.000003406 -0.000007434 -0.000002463 19 6 -0.000000364 -0.000000105 -0.000000083 20 6 -0.000001516 0.000000506 0.000000284 21 6 -0.000006407 0.000001436 0.000002030 22 6 -0.000002452 0.000002922 0.000005174 23 6 0.000003499 -0.000000056 -0.000000842 24 6 0.000004836 0.000000851 0.000005233 25 6 -0.000002365 -0.000008206 0.000006202 26 6 -0.000006259 -0.000002343 0.000000076 27 6 -0.000000050 -0.000000671 0.000001602 28 6 0.000004023 0.000002396 -0.000003342 29 6 -0.000003774 0.000000982 -0.000002008 30 6 0.000000026 -0.000000090 0.000002938 31 6 0.000008598 0.000002308 -0.000004376 32 1 -0.000001076 -0.000001816 -0.000001124 33 1 -0.000001017 0.000002627 -0.000000289 34 1 0.000001705 -0.000002449 0.000000554 35 1 0.000000945 -0.000000111 0.000000697 36 1 -0.000001027 0.000001564 -0.000001349 37 1 -0.000000867 0.000000294 -0.000000136 38 1 0.000001580 0.000000155 0.000000848 39 1 -0.000000956 -0.000000527 0.000000089 40 1 0.000000470 -0.000000426 -0.000000133 41 1 -0.000000005 0.000000593 0.000000261 42 1 -0.000001147 -0.000000764 0.000000416 43 1 0.000004563 -0.000000467 -0.000002612 44 1 0.000000433 -0.000000667 0.000001337 45 1 -0.000001266 -0.000000074 0.000000564 46 1 -0.000000670 0.000000707 -0.000001587 47 1 -0.000000469 -0.000000018 -0.000000252 48 1 0.000000367 0.000000897 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009165 RMS 0.000002970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010890 RMS 0.000002186 Search for a local minimum. Step number 47 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 35 27 36 37 38 39 40 41 42 43 44 45 46 47 DE= -8.50D-09 DEPred=-1.55D-08 R= 5.50D-01 Trust test= 5.50D-01 RLast= 5.36D-03 DXMaxT set to 6.64D-02 ITU= 0 0 -1 0 0 0 0 0 1 1 -1 0 -1 0 1 1 1 1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00011 0.00217 0.00277 0.00327 0.00504 Eigenvalues --- 0.00667 0.00907 0.01466 0.01483 0.01572 Eigenvalues --- 0.01690 0.01757 0.01860 0.01961 0.02037 Eigenvalues --- 0.02056 0.02113 0.02132 0.02144 0.02163 Eigenvalues --- 0.02168 0.02178 0.02182 0.02206 0.02227 Eigenvalues --- 0.02238 0.02282 0.02284 0.02316 0.02435 Eigenvalues --- 0.02470 0.02532 0.02890 0.03791 0.04406 Eigenvalues --- 0.04806 0.04919 0.05355 0.05484 0.05582 Eigenvalues --- 0.05609 0.05934 0.06487 0.06725 0.06838 Eigenvalues --- 0.07930 0.08344 0.09227 0.09323 0.12176 Eigenvalues --- 0.13411 0.13977 0.14957 0.15091 0.15512 Eigenvalues --- 0.15982 0.15995 0.15998 0.16010 0.16013 Eigenvalues --- 0.16028 0.16071 0.16117 0.16752 0.17475 Eigenvalues --- 0.18252 0.18905 0.19768 0.19825 0.21590 Eigenvalues --- 0.22037 0.22488 0.22927 0.23441 0.23981 Eigenvalues --- 0.24272 0.24492 0.24652 0.24951 0.25111 Eigenvalues --- 0.25227 0.25661 0.26027 0.26505 0.26757 Eigenvalues --- 0.27400 0.27733 0.28958 0.29987 0.31320 Eigenvalues --- 0.31499 0.31835 0.33835 0.34462 0.34583 Eigenvalues --- 0.34681 0.34863 0.34900 0.35089 0.35499 Eigenvalues --- 0.35592 0.35629 0.35665 0.35706 0.35790 Eigenvalues --- 0.35808 0.35868 0.36099 0.36120 0.36193 Eigenvalues --- 0.36790 0.37350 0.40820 0.41426 0.42175 Eigenvalues --- 0.42370 0.42723 0.43322 0.44294 0.45507 Eigenvalues --- 0.46041 0.46419 0.46859 0.47006 0.47629 Eigenvalues --- 0.47747 0.48607 0.49203 0.49556 0.50304 Eigenvalues --- 0.50982 0.51643 0.54057 0.54324 0.59687 Eigenvalues --- 0.63098 0.64673 1.25985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.50911475D-09. 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=T Rises=F RFO-DIIS coefs: 0.45465 0.57208 0.02926 0.00882 -0.04313 RFO-DIIS coefs: -0.02168 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084339 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33161 0.00000 0.00003 -0.00002 0.00000 3.33161 R2 3.25406 -0.00000 -0.00001 0.00001 -0.00000 3.25406 R3 2.57997 -0.00000 -0.00000 -0.00000 -0.00000 2.57997 R4 2.56288 0.00000 0.00001 0.00000 0.00001 2.56289 R5 2.68029 0.00000 0.00001 -0.00001 0.00000 2.68029 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.57199 -0.00000 -0.00000 -0.00000 -0.00000 2.57199 R8 2.75809 -0.00000 -0.00001 -0.00000 -0.00001 2.75808 R9 2.54294 0.00000 0.00001 -0.00000 0.00000 2.54294 R10 2.45092 -0.00000 -0.00000 0.00000 -0.00000 2.45092 R11 2.61353 -0.00000 0.00000 -0.00001 -0.00000 2.61353 R12 2.50198 -0.00000 0.00000 0.00000 0.00000 2.50198 R13 2.50535 -0.00001 -0.00001 -0.00000 -0.00001 2.50535 R14 2.56614 0.00000 0.00001 -0.00001 -0.00000 2.56614 R15 2.18617 -0.00001 -0.00001 0.00000 -0.00001 2.18616 R16 2.97182 -0.00001 -0.00000 -0.00002 -0.00003 2.97180 R17 2.93633 -0.00001 -0.00000 -0.00001 -0.00001 2.93632 R18 2.91746 0.00000 -0.00000 0.00000 0.00000 2.91746 R19 2.90849 -0.00000 -0.00002 0.00002 0.00000 2.90849 R20 2.85770 0.00000 0.00000 -0.00000 0.00000 2.85770 R21 2.06231 0.00000 -0.00000 0.00000 0.00000 2.06231 R22 2.06029 -0.00000 -0.00000 0.00000 -0.00000 2.06029 R23 2.05537 0.00000 0.00000 0.00000 0.00000 2.05538 R24 2.63719 -0.00000 -0.00000 -0.00000 -0.00000 2.63719 R25 2.64400 0.00000 0.00001 -0.00001 -0.00000 2.64399 R26 2.05813 -0.00000 0.00000 -0.00000 -0.00000 2.05813 R27 2.06245 0.00000 0.00000 -0.00000 0.00000 2.06245 R28 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.63233 0.00000 -0.00000 0.00000 0.00000 2.63234 R31 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R32 2.59427 -0.00000 -0.00001 0.00000 -0.00001 2.59426 R33 2.78579 -0.00000 -0.00002 0.00001 -0.00001 2.78578 R34 2.61685 0.00000 -0.00000 0.00000 0.00000 2.61685 R35 2.04418 -0.00000 -0.00000 -0.00000 -0.00000 2.04418 R36 2.61506 -0.00000 0.00000 -0.00001 -0.00000 2.61506 R37 2.04514 -0.00000 -0.00000 0.00000 -0.00000 2.04514 R38 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R39 2.03726 0.00000 0.00000 -0.00000 0.00000 2.03726 R40 2.65610 -0.00000 0.00000 -0.00001 -0.00001 2.65609 R41 2.65423 -0.00000 -0.00001 0.00000 -0.00000 2.65423 R42 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R43 2.61839 0.00000 0.00000 0.00000 0.00001 2.61840 R44 2.04588 0.00000 0.00000 0.00000 0.00000 2.04588 R45 2.62156 -0.00000 0.00000 -0.00000 -0.00000 2.62156 R46 2.04362 0.00000 0.00001 -0.00000 0.00000 2.04363 R47 2.65384 -0.00000 0.00001 -0.00001 -0.00000 2.65384 R48 2.04608 -0.00000 -0.00000 0.00000 -0.00000 2.04608 R49 2.65055 0.00000 -0.00000 0.00000 0.00000 2.65056 R50 2.04632 -0.00000 -0.00000 -0.00000 -0.00000 2.04631 R51 2.69899 0.00000 -0.00000 0.00000 0.00000 2.69899 A1 1.55862 0.00000 0.00000 0.00000 0.00000 1.55862 A2 1.88955 0.00000 0.00001 -0.00002 -0.00000 1.88955 A3 2.10544 -0.00001 -0.00002 -0.00001 -0.00003 2.10541 A4 1.90553 0.00001 0.00002 -0.00000 0.00002 1.90555 A5 2.27221 0.00000 0.00000 0.00001 0.00001 2.27222 A6 1.96614 -0.00000 -0.00001 -0.00001 -0.00002 1.96612 A7 1.79768 -0.00001 -0.00002 -0.00000 -0.00003 1.79766 A8 1.79845 -0.00000 -0.00000 0.00000 -0.00000 1.79845 A9 1.87096 0.00000 0.00003 -0.00001 0.00002 1.87098 A10 1.90248 -0.00000 -0.00001 0.00000 -0.00001 1.90247 A11 1.92554 0.00000 0.00001 -0.00001 0.00000 1.92555 A12 1.92192 0.00000 0.00001 -0.00002 -0.00000 1.92192 A13 1.90803 -0.00000 -0.00002 0.00001 -0.00001 1.90803 A14 1.93390 0.00000 -0.00002 0.00002 0.00000 1.93390 A15 1.94924 -0.00000 -0.00002 0.00002 -0.00000 1.94924 A16 1.98205 0.00000 0.00001 -0.00001 0.00000 1.98205 A17 1.85353 -0.00000 0.00000 -0.00000 -0.00000 1.85353 A18 1.92217 -0.00000 0.00001 -0.00001 -0.00001 1.92216 A19 1.88859 -0.00000 -0.00002 0.00002 -0.00001 1.88859 A20 1.86261 0.00000 0.00002 -0.00000 0.00002 1.86263 A21 1.96118 -0.00001 -0.00002 -0.00001 -0.00002 1.96116 A22 1.88662 0.00000 -0.00003 0.00001 -0.00002 1.88659 A23 1.87181 0.00001 0.00004 -0.00001 0.00003 1.87184 A24 1.89630 0.00000 0.00001 -0.00001 0.00000 1.89630 A25 1.94472 0.00000 0.00000 0.00001 0.00001 1.94473 A26 1.90165 -0.00000 -0.00000 0.00000 0.00000 1.90165 A27 2.15172 -0.00000 -0.00001 0.00000 -0.00000 2.15172 A28 2.10889 0.00000 0.00002 -0.00001 0.00000 2.10889 A29 2.02253 -0.00000 -0.00001 0.00001 -0.00000 2.02253 A30 1.93330 -0.00000 0.00001 -0.00001 0.00000 1.93330 A31 1.93258 -0.00000 -0.00000 0.00000 -0.00000 1.93258 A32 1.91412 -0.00000 0.00000 -0.00001 -0.00000 1.91412 A33 1.89948 0.00000 -0.00001 0.00001 -0.00000 1.89948 A34 1.89521 0.00000 -0.00001 0.00001 0.00000 1.89521 A35 1.88817 0.00000 0.00000 -0.00000 0.00000 1.88817 A36 1.97689 0.00000 -0.00000 0.00001 0.00001 1.97689 A37 2.10118 -0.00000 -0.00000 -0.00000 -0.00001 2.10117 A38 2.20451 0.00000 0.00001 -0.00001 0.00000 2.20451 A39 2.08495 -0.00000 -0.00001 0.00000 -0.00001 2.08495 A40 2.03260 0.00000 0.00000 0.00000 0.00000 2.03260 A41 2.16563 0.00000 0.00001 -0.00001 0.00000 2.16564 A42 2.13595 -0.00000 0.00000 -0.00000 -0.00000 2.13595 A43 2.06388 0.00000 0.00002 -0.00001 0.00001 2.06389 A44 2.08331 -0.00000 -0.00002 0.00001 -0.00001 2.08331 A45 1.99596 0.00001 0.00001 0.00001 0.00002 1.99598 A46 2.08216 -0.00000 -0.00001 0.00001 0.00001 2.08217 A47 2.20505 -0.00001 -0.00001 -0.00002 -0.00003 2.20502 A48 2.04302 -0.00000 -0.00000 -0.00000 -0.00000 2.04301 A49 2.11315 -0.00000 -0.00001 0.00000 -0.00000 2.11315 A50 2.12701 0.00000 0.00001 0.00000 0.00001 2.12702 A51 2.06427 0.00000 0.00001 -0.00001 -0.00000 2.06427 A52 2.11889 -0.00000 -0.00001 0.00001 -0.00000 2.11889 A53 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 1.92624 -0.00000 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0.00149 0.00000 0.00002 -0.00002 0.00001 0.00150 D80 -3.13952 -0.00000 0.00001 -0.00001 0.00000 -3.13952 D81 -0.00118 -0.00000 -0.00002 0.00001 -0.00002 -0.00120 D82 -3.14048 -0.00000 -0.00001 0.00001 -0.00001 -3.14049 D83 3.13116 -0.00000 -0.00003 0.00001 -0.00001 3.13114 D84 -0.00814 -0.00000 -0.00002 0.00002 -0.00001 -0.00815 D85 -0.00095 0.00000 0.00003 -0.00003 0.00000 -0.00095 D86 3.13230 -0.00000 -0.00007 -0.00010 -0.00017 3.13213 D87 -3.13694 -0.00000 0.00008 -0.00003 0.00005 -3.13689 D88 -0.00368 -0.00000 -0.00002 -0.00011 -0.00013 -0.00381 D89 3.11718 -0.00000 -0.00141 0.00002 -0.00138 3.11580 D90 -0.02462 -0.00000 -0.00140 0.00001 -0.00140 -0.02602 D91 -0.03027 0.00000 -0.00146 0.00002 -0.00143 -0.03170 D92 3.11112 0.00000 -0.00145 0.00001 -0.00144 3.10967 D93 -3.14146 0.00000 0.00001 -0.00001 0.00001 -3.14145 D94 0.00059 0.00000 0.00000 -0.00000 0.00000 0.00059 D95 -0.00045 0.00000 0.00002 -0.00001 0.00001 -0.00044 D96 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14158 D97 3.14132 0.00000 -0.00001 0.00001 -0.00000 3.14132 D98 -0.00073 0.00000 -0.00000 0.00001 0.00000 -0.00073 D99 -0.00254 -0.00000 -0.00002 0.00001 -0.00001 -0.00255 D100 3.13859 -0.00000 -0.00001 0.00001 -0.00000 3.13859 D101 3.13901 0.00000 -0.00004 -0.00004 -0.00008 3.13894 D102 -0.00388 -0.00000 -0.00012 -0.00005 -0.00017 -0.00406 D103 -0.00237 -0.00000 -0.00004 -0.00002 -0.00006 -0.00244 D104 3.13791 -0.00000 -0.00012 -0.00004 -0.00016 3.13775 D105 -3.13893 -0.00000 0.00003 0.00004 0.00007 -3.13886 D106 0.00199 -0.00000 0.00003 0.00003 0.00006 0.00205 D107 0.00246 0.00000 0.00003 0.00002 0.00006 0.00252 D108 -3.13981 0.00000 0.00003 0.00002 0.00005 -3.13976 D109 0.00081 -0.00000 0.00001 0.00001 0.00002 0.00084 D110 3.14159 -0.00000 -0.00001 -0.00001 -0.00002 3.14157 D111 -3.13950 0.00000 0.00010 0.00002 0.00012 -3.13938 D112 0.00128 0.00000 0.00007 0.00001 0.00008 0.00135 D113 -0.00098 0.00000 -0.00000 -0.00001 -0.00001 -0.00099 D114 3.14073 -0.00000 -0.00001 -0.00002 -0.00003 3.14070 D115 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D116 -0.00018 -0.00000 -0.00001 -0.00001 -0.00002 -0.00020 D117 0.00071 0.00000 0.00002 0.00001 0.00003 0.00074 D118 3.14118 0.00000 -0.00000 0.00002 0.00001 3.14119 D119 -3.14006 0.00000 0.00004 0.00002 0.00007 -3.14000 D120 0.00040 0.00000 0.00002 0.00003 0.00005 0.00046 D121 -0.00063 -0.00000 -0.00002 -0.00001 -0.00003 -0.00066 D122 -3.14109 -0.00000 -0.00000 -0.00002 -0.00002 -3.14111 D123 3.14084 -0.00000 -0.00001 -0.00000 -0.00001 3.14083 D124 0.00037 -0.00000 0.00001 -0.00001 -0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005605 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-5.014587D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749513 -1.734306 2.534643 2 9 0 -3.576695 -1.158659 1.743897 3 9 0 -7.062866 -1.184013 -1.396325 4 8 0 -0.922190 0.314379 -1.303104 5 7 0 -2.139567 2.073047 0.735935 6 7 0 1.560975 -1.012389 0.207148 7 7 0 -1.829256 2.813270 -0.363250 8 7 0 -3.454879 3.825735 0.826451 9 7 0 8.718541 0.901773 -1.619967 10 6 0 -1.588310 -0.198992 -0.160981 11 6 0 -0.887780 -1.555763 0.215213 12 6 0 -1.447282 0.816923 1.006251 13 6 0 -3.075277 -0.463428 -0.481123 14 6 0 -0.809373 -2.508792 -0.990786 15 6 0 0.483075 -1.378592 0.828567 16 6 0 -3.991345 -0.927582 0.463818 17 6 0 -3.579435 -0.255049 -1.769533 18 6 0 2.666682 -0.972519 1.036949 19 6 0 -5.326475 -1.177456 0.193001 20 6 0 -4.913021 -0.490448 -2.095885 21 6 0 -3.110569 2.695960 1.428721 22 6 0 2.412589 -1.334064 2.336707 23 6 0 -5.760156 -0.948133 -1.101969 24 6 0 3.971411 -0.569677 0.481440 25 6 0 -2.647341 3.849628 -0.265023 26 6 0 5.119604 -0.483014 1.287472 27 6 0 4.087542 -0.261878 -0.884047 28 6 0 6.341074 -0.106151 0.752811 29 6 0 5.305361 0.116454 -1.430209 30 6 0 6.443613 0.196984 -0.614594 31 6 0 7.700336 0.586406 -1.170367 32 1 0 -1.515019 -2.021180 0.977419 33 1 0 -0.389378 1.037579 1.150515 34 1 0 -1.854307 0.417146 1.932269 35 1 0 -0.173584 -2.092783 -1.771095 36 1 0 -1.802674 -2.690119 -1.405065 37 1 0 -0.391541 -3.467090 -0.675428 38 1 0 -1.093856 1.272386 -1.351857 39 1 0 -2.899829 0.093484 -2.534902 40 1 0 -5.995163 -1.535340 0.964312 41 1 0 -5.285987 -0.324814 -3.098239 42 1 0 -3.523254 2.303558 2.345136 43 1 0 3.091569 -1.394869 3.171890 44 1 0 -2.655686 4.640489 -0.999369 45 1 0 5.065584 -0.709673 2.344733 46 1 0 3.210200 -0.323522 -1.513320 47 1 0 7.216509 -0.044049 1.386910 48 1 0 5.379519 0.349959 -2.484992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435394 0.000000 3 F 8.762910 4.692017 0.000000 4 O 4.660472 4.301214 6.321532 0.000000 5 N 5.106669 3.677668 6.276451 2.955098 0.000000 6 N 2.568437 5.364572 8.773324 3.194883 4.847013 7 N 5.977314 4.823881 6.666047 2.819672 1.361041 8 N 7.176970 5.069589 6.561698 4.824846 2.193206 9 N 9.365635 12.912544 15.920218 9.663805 11.172318 10 C 3.884456 2.916024 5.697991 1.418347 2.504098 11 C 2.844708 3.118465 6.392725 2.409128 3.873807 12 C 3.697386 2.996905 6.427355 2.421031 1.459512 13 C 5.033785 2.384424 4.154239 2.432369 2.964876 14 C 3.931743 4.118182 6.405129 2.842634 5.073878 15 C 1.763014 4.167485 7.869513 3.063485 4.335971 16 C 5.235919 1.365259 3.600018 3.752891 3.536510 17 C 6.281236 3.627769 3.624438 2.757309 3.710879 18 C 2.549303 6.286030 10.031433 4.473473 5.697905 19 C 6.535366 2.338239 2.353944 4.884837 4.584423 20 C 7.419789 4.120218 2.364794 4.147648 4.720462 21 C 5.979176 3.895471 6.217373 4.233650 1.345666 22 C 1.721974 6.021105 10.185396 5.204454 5.907030 23 C 7.497920 3.593157 1.356222 5.004029 5.061035 24 C 3.994074 7.675584 11.209758 5.283321 6.662793 25 C 7.110350 5.475619 6.790748 4.068384 2.101427 26 C 4.713689 8.734439 12.494268 6.621948 7.715776 27 C 4.999793 8.151738 11.200195 5.060148 6.844933 28 C 6.090269 10.022582 13.617863 7.560333 8.756167 29 C 6.316733 9.517971 12.436454 6.231992 7.996712 30 C 6.787514 10.383005 13.599383 7.398843 8.889011 31 C 8.211380 11.777505 14.870695 8.627838 10.132512 32 H 2.763214 2.362612 6.092135 3.317690 4.148623 33 H 3.300944 3.915935 7.480461 2.612882 2.075387 34 H 3.430959 2.342064 6.385321 3.368536 2.062667 35 H 4.418144 4.980855 6.959060 2.563953 5.244467 36 H 4.790464 3.925364 5.471567 3.132515 5.233080 37 H 3.822186 4.618137 7.087927 3.869764 5.978349 38 H 5.248151 4.653833 6.454839 0.974487 2.468491 39 H 6.508364 4.509338 4.501026 2.340336 3.898082 40 H 6.927928 2.568780 2.614579 5.856423 5.285663 41 H 8.375159 5.202235 2.606153 4.761701 5.509136 42 H 5.881904 3.514440 6.220172 4.902246 2.134772 43 H 2.450822 6.823540 11.136678 6.249589 6.732392 44 H 8.045038 6.481040 7.314754 4.670384 3.141563 45 H 4.440091 8.674767 12.701174 7.085819 7.889611 46 H 4.942803 7.574223 10.309705 4.186617 6.278750 47 H 6.782057 10.856475 14.592685 8.579223 9.614678 48 H 7.139878 10.018642 12.583767 6.411682 8.359430 6 7 8 9 10 6 N 0.000000 7 N 5.143411 0.000000 8 N 6.996411 2.254579 0.000000 9 N 7.631063 10.793015 12.756437 0.000000 10 C 3.273397 3.028645 4.545056 10.467641 0.000000 11 C 2.508330 4.506600 5.993674 10.084085 1.572606 12 C 3.610340 2.450885 3.621564 10.499914 1.553835 13 C 4.719100 3.507594 4.500086 11.927066 1.543855 14 C 3.048412 5.455118 7.101218 10.139476 2.574975 15 C 1.296970 4.933458 6.526294 8.889222 2.580949 16 C 5.558896 4.399164 4.797220 13.008839 2.587623 17 C 5.559194 3.802018 4.838124 12.353171 2.560305 18 C 1.383021 6.042037 7.780814 6.870020 4.487576 19 C 6.889442 5.335340 5.379224 14.313369 3.880280 20 C 6.891227 4.840060 5.412546 13.710736 3.857785 21 C 6.088301 2.206056 1.325772 12.346718 3.636643 22 C 2.315976 6.517929 7.958115 7.772983 4.851188 23 C 7.437531 5.490522 5.641180 14.605586 4.341770 24 C 2.466056 6.767980 8.636461 5.395955 5.608975 25 C 6.447641 1.323990 1.357942 11.819856 4.186132 26 C 3.756485 7.866195 9.607269 4.829409 6.868391 27 C 2.852633 6.688517 8.747714 4.831337 5.722069 28 C 4.895750 8.747737 10.555845 3.506899 7.982404 29 C 4.239770 7.701557 9.777172 3.507497 7.016633 30 C 5.096861 8.680350 10.640704 2.585112 8.054461 31 C 6.491953 9.819546 11.786406 1.156865 9.376282 32 H 3.327569 5.026733 6.162164 10.955174 2.149813 33 H 2.982647 2.741863 4.156456 9.520936 2.164848 34 H 4.084576 3.318349 3.924684 11.164155 2.198198 35 H 2.844186 5.365876 7.248655 9.384035 2.860132 36 H 4.090005 5.601194 7.082782 11.119525 2.792742 37 H 3.258346 6.450380 8.051396 10.147548 3.518149 38 H 3.833904 1.972937 4.103541 9.823053 1.956431 39 H 5.351687 3.641350 5.053362 11.682335 2.727842 40 H 7.611964 6.166653 5.934069 15.136417 4.740513 41 H 7.634083 5.410797 5.998600 14.135650 4.723994 42 H 6.435517 3.234933 2.151303 12.944056 4.035764 43 H 3.358378 7.377002 8.695503 7.739462 5.868511 44 H 7.154784 2.103893 2.153173 11.989002 5.026207 45 H 4.116211 8.202628 9.771049 5.626695 7.128373 46 H 2.480825 6.046341 8.192322 5.643983 4.986986 47 H 5.857866 9.646408 11.365205 3.491703 8.941187 48 H 4.866712 7.907978 10.054514 3.493113 7.365664 11 12 13 14 15 11 C 0.000000 12 C 2.562893 0.000000 13 C 2.542287 2.549892 0.000000 14 C 1.539106 3.931344 3.094769 0.000000 15 C 1.512229 2.928846 3.900601 2.501563 0.000000 16 C 3.176244 3.132057 1.395540 3.839407 4.511861 17 C 3.588325 3.660625 1.399142 3.655004 4.951410 18 C 3.694540 4.486396 5.961025 4.307528 2.230797 19 C 4.454843 4.437010 2.456048 4.855721 5.847673 20 C 4.762209 4.831543 2.446526 4.704773 6.201538 21 C 4.948791 2.544756 3.691949 6.183766 5.465934 22 C 3.929672 4.614701 6.230156 4.778413 2.449386 23 C 5.083722 5.114772 2.798028 5.192136 6.549061 24 C 4.965378 5.617857 7.112920 5.365026 3.597683 25 C 5.704817 3.500512 4.339619 6.658406 6.191101 26 C 6.195901 6.700218 8.383578 6.666858 4.744475 27 C 5.257028 5.947380 7.176974 5.388858 4.143944 28 C 7.392342 7.846961 9.503574 7.742203 5.995081 29 C 6.622592 7.212849 8.454119 6.668956 5.530973 30 C 7.583536 8.079461 9.542705 7.750390 6.331915 31 C 8.959044 9.405835 10.848551 9.056912 7.742468 32 H 1.091329 2.839058 2.643547 2.146982 2.104153 33 H 2.801538 1.090258 3.482717 4.163930 2.588958 34 H 2.788337 1.087658 2.844405 4.265823 3.147410 35 H 2.178046 4.219283 3.569124 1.089116 2.774799 36 H 2.179242 4.270842 2.726048 1.091400 3.454543 37 H 2.166257 4.721801 4.032639 1.091956 2.718231 38 H 3.239846 2.427557 2.774394 3.809017 3.777386 39 H 3.785695 3.895256 2.135168 3.677791 4.992391 40 H 5.162066 5.120363 3.429870 5.626939 6.481556 41 H 5.642554 5.734636 3.428665 5.408437 7.057785 42 H 5.135820 2.883115 3.980532 6.453855 5.648795 43 H 4.960146 5.493923 7.227868 5.812576 3.506518 44 H 6.556999 4.483571 5.147291 7.383845 7.030114 45 H 6.379128 6.821984 8.620889 6.991254 4.872945 46 H 4.615159 5.416733 6.371203 4.604934 3.746307 47 H 8.326924 8.714784 10.468347 8.726006 6.887081 48 H 7.085331 7.681930 8.727008 6.979075 6.159766 16 17 18 19 20 16 C 0.000000 17 C 2.368508 0.000000 18 C 6.682800 6.885135 0.000000 19 C 1.385046 2.784695 8.040200 0.000000 20 C 2.755477 1.392972 8.215774 2.425268 0.000000 21 C 3.851864 4.376884 6.854769 4.630399 5.081818 22 C 6.684557 7.343694 1.372825 8.032006 8.603728 23 C 2.362373 2.383600 8.694088 1.384780 1.383829 24 C 7.970814 7.885502 1.474174 9.322193 9.251055 25 C 5.015904 4.469981 7.292947 5.714817 5.227009 26 C 9.158899 9.223368 2.513802 10.526190 10.587763 27 C 8.217561 7.717945 2.492806 9.519561 9.084654 28 C 10.369047 10.237231 3.785827 11.729995 11.615396 29 C 9.544951 8.899031 3.772977 10.832588 10.258011 30 C 10.550638 10.099490 4.284920 11.877553 11.473444 31 C 11.902022 11.326972 5.713158 13.216195 12.693029 32 H 2.755346 3.863519 4.311596 3.981756 4.830606 33 H 4.160237 4.513760 3.659631 5.495283 5.773848 34 H 2.920885 4.138991 4.813742 4.198066 5.138626 35 H 4.574694 3.870024 4.148158 5.589971 5.013505 36 H 3.374839 3.036327 5.374823 4.154412 3.871698 37 H 4.550337 4.655850 4.302075 5.509099 5.596596 38 H 4.065953 2.947136 4.988752 5.128682 4.271672 39 H 3.350568 1.081263 6.699293 3.865923 2.141648 40 H 2.152940 3.866367 8.680415 1.081732 3.409932 41 H 3.837666 2.163942 8.986893 3.400132 1.082243 42 H 3.768120 4.845630 7.124559 4.472220 5.427761 43 H 7.597347 8.379687 2.217404 8.932218 9.625014 44 H 5.910018 5.041106 7.998753 6.511785 5.711779 45 H 9.252745 9.584896 2.744835 10.622790 10.924272 46 H 7.492410 6.794813 2.687095 8.747318 8.145795 47 H 11.280457 11.249892 4.656765 12.650553 12.627535 48 H 9.906597 9.007817 4.638157 11.141048 10.334121 21 22 23 24 25 21 C 0.000000 22 C 6.897159 0.000000 23 C 5.167602 8.875088 0.000000 24 C 7.855963 2.540911 9.866803 0.000000 25 C 2.101024 7.696919 5.780018 7.993456 0.000000 26 C 8.823920 3.025410 11.148764 1.405541 9.028148 27 C 8.118528 3.785275 9.873986 1.404557 7.914943 28 C 9.881408 4.410158 12.271467 2.429774 9.872982 29 C 9.255010 4.966064 11.121454 2.429939 8.862263 30 C 10.084761 5.225269 12.267061 2.810844 9.803542 31 C 11.317294 6.629332 13.547854 4.239090 10.887731 32 H 5.000086 4.212588 4.847316 5.696821 6.106735 33 H 3.198829 3.857818 6.153209 4.695467 3.874244 34 H 2.650424 4.629979 5.130910 6.084218 4.151979 35 H 6.465041 4.913042 5.741754 4.957293 6.610596 36 H 6.225012 5.797257 4.334518 6.433913 6.691894 37 H 7.057177 4.635289 5.945512 5.363646 7.667557 38 H 3.718240 5.717888 5.173732 5.693075 3.199484 39 H 4.746325 7.347942 3.364482 7.533394 4.395989 40 H 5.142029 8.521401 2.160915 10.024882 6.458875 41 H 5.860962 9.477620 2.144401 9.928417 5.693464 42 H 1.078937 6.961796 5.240206 8.240075 3.157608 43 H 7.631516 1.078073 9.839638 2.948488 8.500130 44 H 3.143840 8.515404 6.393821 8.559032 1.079256 45 H 8.904319 2.725493 11.363682 2.165334 9.332056 46 H 7.597697 4.059567 9.001480 2.149209 7.299604 47 H 10.684472 5.063981 13.244083 3.409813 10.732434 48 H 9.638592 5.906555 11.300006 3.410018 9.033627 26 27 28 29 30 26 C 0.000000 27 C 2.414445 0.000000 28 C 1.385597 2.789617 0.000000 29 C 2.789204 1.387267 2.426486 0.000000 30 C 2.415213 2.415414 1.404351 1.402615 0.000000 31 C 3.720862 3.722075 2.454760 2.454441 1.428247 32 H 6.817647 6.160267 8.089251 7.542131 8.413951 33 H 5.716629 5.086340 6.838514 6.319705 7.107178 34 H 7.061266 6.610468 8.296338 7.915650 8.682767 35 H 6.321711 4.721892 7.263442 5.917413 7.097029 36 H 7.748483 6.392375 8.812148 7.642097 8.772767 37 H 6.567374 5.511723 7.659235 6.772457 7.755544 38 H 6.975283 5.423993 7.849088 6.503253 7.649410 39 H 8.902482 7.188529 9.810362 8.279252 9.539297 40 H 11.169148 10.329525 12.420550 11.668933 12.657687 41 H 11.293175 9.631700 12.250181 10.730968 12.001011 42 H 9.142353 8.656403 10.278481 9.847898 10.608303 43 H 2.914693 4.327384 4.251119 5.325813 5.301665 44 H 9.588277 8.337723 10.321939 9.166831 10.133608 45 H 1.082632 3.403249 2.127281 3.871713 3.388009 46 H 3.393478 1.081440 3.871043 2.142471 3.396114 47 H 2.144666 3.872355 1.082739 3.407992 2.159047 48 H 3.872065 2.146293 3.408225 1.082863 2.157333 31 32 33 34 35 31 C 0.000000 32 H 9.815053 0.000000 33 H 8.428140 3.263899 0.000000 34 H 10.047199 2.640509 1.772594 0.000000 35 H 8.338918 3.059232 4.287370 4.779066 0.000000 36 H 10.054745 2.491276 4.735412 4.560215 1.773336 37 H 9.063900 2.466731 4.860670 4.901740 1.771076 38 H 8.822773 4.055920 2.610228 3.477816 3.513833 39 H 10.698992 4.327343 4.558067 4.599292 3.577090 40 H 14.022317 4.506429 6.170851 4.679298 6.456312 41 H 13.160228 5.805931 6.624560 6.134569 5.569891 42 H 11.885973 4.960546 3.584829 2.552331 6.891405 43 H 6.634861 5.140878 4.703164 5.411261 5.965016 44 H 11.122591 7.041778 4.768555 5.203204 7.217571 45 H 4.580138 6.847915 5.851125 7.023158 6.804551 46 H 4.594225 5.604777 4.680340 6.170081 3.827105 47 H 2.677915 8.961937 7.686048 9.098891 8.293599 48 H 2.677749 8.071260 6.853460 8.476140 6.108485 36 37 38 39 40 36 H 0.000000 37 H 1.768432 0.000000 38 H 4.025754 4.838743 0.000000 39 H 3.198238 4.735698 2.459866 0.000000 40 H 4.952215 6.149877 6.104979 4.947591 0.000000 41 H 4.538168 6.300755 4.814027 2.487182 4.297979 42 H 6.477748 7.227158 4.542362 5.393316 4.770131 43 H 6.824940 5.588203 6.715380 8.407111 9.352103 44 H 7.391213 8.424021 3.729300 4.805488 7.290337 45 H 8.071934 6.819453 7.451982 9.375697 11.177093 46 H 5.544494 4.853517 4.593244 6.208863 9.609676 47 H 9.805227 8.593770 8.848504 10.850798 13.302286 48 H 7.873513 7.151889 6.636222 8.283469 12.034759 41 42 43 44 45 41 H 0.000000 42 H 6.296499 0.000000 43 H 10.518696 7.623501 0.000000 44 H 5.998163 4.171287 9.319650 0.000000 45 H 11.701670 9.102071 2.247313 9.971222 0.000000 46 H 8.642752 8.193207 4.807603 7.701569 4.298387 47 H 13.285623 11.035034 4.693186 11.184787 2.446826 48 H 10.704410 10.315331 6.346610 9.229314 4.954555 46 47 48 46 H 0.000000 47 H 4.953781 0.000000 48 H 2.470560 4.303650 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): 0.2702568 0.0615303 0.0587311 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 3073.2042055585 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.42D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.chk" B after Tr= 0.000009 -0.000039 0.000003 Rot= 1.000000 -0.000024 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2472 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1296 577. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82258742 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000000258 -0.000000058 -0.000001796 2 9 0.000000168 -0.000000629 0.000000011 3 9 0.000000063 -0.000000028 -0.000000039 4 8 -0.000000897 0.000000164 0.000000485 5 7 -0.000001723 -0.000000475 -0.000000708 6 7 0.000001139 0.000001758 -0.000000428 7 7 -0.000000497 -0.000000451 0.000001428 8 7 -0.000000890 -0.000000699 0.000000075 9 7 0.000002739 0.000001671 -0.000001079 10 6 0.000001954 -0.000001073 -0.000000615 11 6 -0.000000998 0.000000990 0.000000084 12 6 0.000000422 0.000000099 0.000000304 13 6 -0.000000594 0.000000207 0.000000421 14 6 0.000000086 -0.000000702 -0.000000704 15 6 -0.000000068 -0.000001926 0.000000599 16 6 -0.000000178 -0.000000056 -0.000000462 17 6 0.000000018 0.000000317 -0.000000694 18 6 -0.000000616 -0.000001881 -0.000001898 19 6 -0.000000111 -0.000000358 -0.000000177 20 6 0.000000103 0.000000208 -0.000000318 21 6 0.000001391 -0.000000032 0.000002746 22 6 -0.000002815 0.000000236 0.000003403 23 6 -0.000000465 -0.000000132 -0.000000074 24 6 0.000002146 -0.000000033 0.000001653 25 6 0.000000646 0.000001601 0.000000439 26 6 -0.000002247 -0.000001011 -0.000000145 27 6 0.000000042 0.000000741 -0.000000348 28 6 0.000001948 0.000000819 -0.000001574 29 6 -0.000001518 0.000000268 -0.000000737 30 6 0.000000061 0.000000312 0.000001493 31 6 -0.000002191 -0.000000477 0.000001254 32 1 0.000000204 -0.000000751 -0.000000498 33 1 -0.000000120 0.000000158 0.000000457 34 1 -0.000000074 -0.000000778 -0.000000107 35 1 0.000000170 0.000000733 -0.000000318 36 1 0.000000111 0.000000292 -0.000000579 37 1 0.000000198 0.000000184 -0.000000606 38 1 0.000000330 0.000000778 0.000000089 39 1 -0.000000137 0.000000320 0.000000370 40 1 -0.000000050 -0.000000462 -0.000000356 41 1 -0.000000084 0.000000519 0.000000058 42 1 -0.000000315 -0.000001081 0.000000375 43 1 0.000001269 -0.000001239 -0.000001636 44 1 -0.000000104 0.000000019 0.000000879 45 1 0.000000966 0.000000643 -0.000000621 46 1 0.000000085 0.000000323 -0.000000209 47 1 -0.000000169 -0.000000009 -0.000000167 48 1 0.000000346 0.000000982 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000000956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003200 RMS 0.000000540 Search for a local minimum. Step number 48 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 17 18 19 20 22 21 23 25 24 28 29 30 31 32 33 34 35 27 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -7.51D-09 DEPred=-5.01D-09 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.02D-03 DXMaxT set to 6.64D-02 ITU= 0 0 0 -1 0 0 0 0 0 1 1 -1 0 -1 0 1 1 1 1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00007 0.00213 0.00278 0.00332 0.00508 Eigenvalues --- 0.00663 0.00909 0.01453 0.01470 0.01571 Eigenvalues --- 0.01676 0.01751 0.01813 0.01926 0.02029 Eigenvalues --- 0.02055 0.02113 0.02131 0.02145 0.02163 Eigenvalues --- 0.02167 0.02178 0.02185 0.02202 0.02227 Eigenvalues --- 0.02239 0.02282 0.02284 0.02317 0.02434 Eigenvalues --- 0.02473 0.02559 0.02883 0.03795 0.04423 Eigenvalues --- 0.04809 0.04914 0.05340 0.05480 0.05608 Eigenvalues --- 0.05616 0.05934 0.06535 0.06723 0.06921 Eigenvalues --- 0.07936 0.08358 0.09217 0.09329 0.12269 Eigenvalues --- 0.13621 0.14247 0.14864 0.15065 0.15501 Eigenvalues --- 0.15983 0.15987 0.16000 0.16007 0.16013 Eigenvalues --- 0.16030 0.16068 0.16116 0.16800 0.17502 Eigenvalues --- 0.18239 0.19105 0.19789 0.19911 0.21592 Eigenvalues --- 0.22040 0.22511 0.22936 0.23521 0.23951 Eigenvalues --- 0.24278 0.24521 0.24719 0.24965 0.25115 Eigenvalues --- 0.25225 0.25686 0.26148 0.26479 0.26710 Eigenvalues --- 0.27643 0.27856 0.28990 0.29990 0.31101 Eigenvalues --- 0.31341 0.31941 0.33785 0.34412 0.34588 Eigenvalues --- 0.34689 0.34861 0.34929 0.35079 0.35525 Eigenvalues --- 0.35558 0.35619 0.35670 0.35715 0.35790 Eigenvalues --- 0.35852 0.35855 0.36019 0.36122 0.36191 Eigenvalues --- 0.36835 0.37520 0.40858 0.41417 0.42215 Eigenvalues --- 0.42563 0.42637 0.43171 0.44335 0.45505 Eigenvalues --- 0.46013 0.46531 0.46833 0.47157 0.47595 Eigenvalues --- 0.47763 0.48888 0.49242 0.49646 0.50378 Eigenvalues --- 0.50989 0.51638 0.54168 0.54254 0.59715 Eigenvalues --- 0.63602 0.64507 1.26940 Eigenvalue 1 is 6.97D-05 Eigenvector: D92 D91 D90 D89 D86 1 -0.51228 -0.50626 -0.48050 -0.47447 -0.06402 D102 D104 D4 D111 D88 1 -0.06325 -0.05732 0.05267 0.04245 -0.03360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.96019931D-10. 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: 3.00000 -0.93206 -1.05181 -0.01613 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00345173 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000943 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 3.33161 -0.00000 -0.00004 0.00004 -0.00001 3.33161 R2 3.25406 -0.00000 0.00002 -0.00002 -0.00000 3.25406 R3 2.57997 0.00000 -0.00001 0.00001 0.00000 2.57997 R4 2.56289 -0.00000 0.00001 -0.00000 0.00000 2.56289 R5 2.68029 -0.00000 -0.00001 0.00000 -0.00001 2.68028 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.57199 -0.00000 -0.00000 -0.00000 -0.00001 2.57199 R8 2.75808 0.00000 -0.00001 0.00001 0.00000 2.75808 R9 2.54294 -0.00000 -0.00001 0.00000 -0.00000 2.54294 R10 2.45092 0.00000 0.00001 -0.00001 0.00000 2.45092 R11 2.61353 0.00000 -0.00001 0.00002 0.00001 2.61354 R12 2.50198 0.00000 0.00000 -0.00000 0.00000 2.50198 R13 2.50535 0.00000 -0.00001 0.00001 0.00000 2.50535 R14 2.56614 0.00000 -0.00002 0.00002 0.00001 2.56614 R15 2.18616 0.00000 0.00000 0.00001 0.00001 2.18617 R16 2.97180 0.00000 -0.00004 0.00003 -0.00001 2.97179 R17 2.93632 0.00000 -0.00002 0.00001 -0.00000 2.93632 R18 2.91746 0.00000 0.00000 0.00001 0.00002 2.91748 R19 2.90849 0.00000 0.00003 -0.00002 0.00001 2.90850 R20 2.85770 0.00000 -0.00000 0.00001 0.00001 2.85770 R21 2.06231 0.00000 0.00000 0.00000 0.00000 2.06232 R22 2.06029 0.00000 0.00000 -0.00000 0.00000 2.06029 R23 2.05538 -0.00000 0.00000 -0.00000 0.00000 2.05538 R24 2.63719 0.00000 0.00000 -0.00000 -0.00000 2.63719 R25 2.64399 0.00000 -0.00002 0.00002 0.00000 2.64400 R26 2.05813 0.00000 -0.00000 0.00000 0.00000 2.05813 R27 2.06245 -0.00000 -0.00000 0.00000 0.00000 2.06245 R28 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R29 2.61736 0.00000 -0.00001 0.00001 0.00001 2.61736 R30 2.63234 0.00000 0.00001 -0.00001 0.00000 2.63234 R31 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R32 2.59426 0.00000 0.00000 0.00000 0.00001 2.59427 R33 2.78578 0.00000 0.00003 -0.00002 0.00002 2.78580 R34 2.61685 -0.00000 0.00000 -0.00001 -0.00000 2.61685 R35 2.04418 0.00000 -0.00000 0.00000 -0.00000 2.04418 R36 2.61506 0.00000 -0.00001 0.00002 0.00000 2.61506 R37 2.04514 -0.00000 0.00000 -0.00000 -0.00000 2.04514 R38 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R39 2.03726 -0.00000 0.00000 -0.00000 0.00000 2.03727 R40 2.65609 -0.00000 -0.00003 0.00002 -0.00001 2.65608 R41 2.65423 0.00000 0.00001 -0.00000 0.00001 2.65424 R42 2.03950 0.00000 -0.00000 0.00000 -0.00000 2.03950 R43 2.61840 0.00000 0.00001 0.00000 0.00002 2.61841 R44 2.04588 -0.00000 -0.00000 0.00000 -0.00000 2.04588 R45 2.62156 -0.00000 -0.00001 0.00001 -0.00000 2.62155 R46 2.04363 0.00000 -0.00001 0.00001 -0.00000 2.04362 R47 2.65384 -0.00000 -0.00002 0.00001 -0.00001 2.65383 R48 2.04608 -0.00000 0.00000 -0.00000 -0.00000 2.04608 R49 2.65056 0.00000 0.00001 -0.00000 0.00001 2.65057 R50 2.04631 -0.00000 0.00000 -0.00000 -0.00000 2.04631 R51 2.69899 0.00000 0.00001 -0.00001 0.00001 2.69900 A1 1.55862 0.00000 0.00000 0.00000 0.00001 1.55863 A2 1.88955 0.00000 -0.00003 0.00004 0.00001 1.88956 A3 2.10541 -0.00000 0.00000 0.00000 0.00000 2.10541 A4 1.90555 0.00000 0.00001 -0.00000 0.00001 1.90556 A5 2.27222 0.00000 -0.00001 -0.00000 -0.00001 2.27221 A6 1.96612 0.00000 -0.00002 0.00001 -0.00001 1.96612 A7 1.79766 0.00000 -0.00001 0.00001 -0.00000 1.79766 A8 1.79845 0.00000 -0.00000 0.00000 -0.00000 1.79845 A9 1.87098 0.00000 -0.00002 0.00003 0.00001 1.87099 A10 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A11 1.92555 0.00000 -0.00001 0.00001 -0.00000 1.92555 A12 1.92192 0.00000 -0.00003 0.00002 -0.00001 1.92191 A13 1.90803 -0.00000 0.00002 -0.00002 -0.00000 1.90803 A14 1.93390 -0.00000 0.00003 -0.00004 -0.00001 1.93389 A15 1.94924 -0.00000 0.00002 -0.00002 0.00000 1.94924 A16 1.98205 0.00000 -0.00002 0.00004 0.00002 1.98208 A17 1.85353 -0.00000 -0.00000 0.00001 0.00001 1.85354 A18 1.92216 -0.00000 -0.00003 0.00001 -0.00002 1.92214 A19 1.88859 0.00000 0.00003 -0.00004 -0.00001 1.88858 A20 1.86263 -0.00000 0.00000 -0.00001 -0.00001 1.86262 A21 1.96116 0.00000 -0.00001 0.00002 0.00000 1.96116 A22 1.88659 -0.00000 0.00002 -0.00003 -0.00001 1.88658 A23 1.87184 -0.00000 -0.00003 0.00002 -0.00001 1.87184 A24 1.89630 0.00000 -0.00002 0.00003 0.00001 1.89631 A25 1.94473 -0.00000 0.00002 -0.00003 -0.00001 1.94472 A26 1.90165 0.00000 0.00002 -0.00001 0.00001 1.90166 A27 2.15172 0.00000 -0.00000 0.00000 0.00000 2.15172 A28 2.10889 0.00000 -0.00002 0.00002 0.00000 2.10889 A29 2.02253 -0.00000 0.00002 -0.00002 -0.00000 2.02253 A30 1.93330 -0.00000 -0.00002 0.00001 -0.00001 1.93329 A31 1.93258 0.00000 0.00000 -0.00000 0.00000 1.93258 A32 1.91412 -0.00000 -0.00000 0.00001 0.00000 1.91412 A33 1.89948 0.00000 0.00001 -0.00001 -0.00000 1.89948 A34 1.89521 0.00000 0.00001 -0.00001 0.00000 1.89522 A35 1.88817 0.00000 -0.00000 0.00000 0.00000 1.88817 A36 1.97689 -0.00000 0.00002 -0.00002 0.00000 1.97689 A37 2.10117 -0.00000 0.00002 -0.00003 -0.00001 2.10116 A38 2.20451 0.00000 -0.00003 0.00004 0.00001 2.20452 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A40 2.03260 -0.00000 0.00001 -0.00001 -0.00000 2.03260 A41 2.16564 0.00000 -0.00001 0.00002 0.00000 2.16564 A42 2.13595 0.00000 -0.00000 0.00000 0.00000 2.13595 A43 2.06389 -0.00000 -0.00002 0.00001 -0.00000 2.06389 A44 2.08331 0.00000 0.00002 -0.00002 0.00000 2.08331 A45 1.99598 -0.00000 0.00002 -0.00002 0.00000 1.99599 A46 2.08217 -0.00000 0.00002 -0.00002 0.00001 2.08218 A47 2.20502 0.00000 -0.00004 0.00003 -0.00001 2.20501 A48 2.04301 0.00000 -0.00000 0.00000 -0.00000 2.04301 A49 2.11315 0.00000 0.00001 -0.00001 -0.00000 2.11315 A50 2.12702 -0.00000 -0.00000 0.00001 0.00000 2.12702 A51 2.06427 0.00000 -0.00001 0.00001 -0.00000 2.06427 A52 2.11889 0.00000 0.00001 -0.00001 0.00000 2.11889 A53 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A54 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A55 2.14709 0.00000 0.00000 -0.00000 -0.00000 2.14709 A56 2.20986 0.00000 -0.00000 0.00001 0.00000 2.20986 A57 1.92709 -0.00000 -0.00002 0.00002 -0.00001 1.92708 A58 2.10146 0.00000 0.00011 -0.00006 0.00004 2.10151 A59 2.25461 -0.00000 -0.00009 0.00005 -0.00004 2.25456 A60 2.06574 -0.00000 -0.00001 0.00001 -0.00000 2.06574 A61 2.08248 0.00000 -0.00000 0.00000 -0.00000 2.08248 A62 2.13496 -0.00000 0.00002 -0.00001 0.00000 2.13496 A63 2.12205 0.00000 0.00001 0.00001 0.00002 2.12207 A64 2.09371 -0.00000 -0.00002 0.00001 -0.00001 2.09370 A65 2.06742 -0.00000 0.00001 -0.00002 -0.00001 2.06741 A66 1.99688 -0.00000 0.00001 -0.00001 -0.00000 1.99688 A67 2.12691 0.00000 -0.00001 0.00001 0.00000 2.12691 A68 2.15939 0.00000 0.00000 -0.00000 0.00000 2.15940 A69 2.11254 0.00000 -0.00001 0.00001 -0.00000 2.11253 A70 2.10175 0.00000 0.00000 0.00002 0.00002 2.10177 A71 2.06890 -0.00000 0.00001 -0.00003 -0.00002 2.06888 A72 2.11191 0.00000 -0.00000 0.00001 0.00001 2.11192 A73 2.07845 -0.00000 0.00003 -0.00001 0.00001 2.07846 A74 2.09282 -0.00000 -0.00002 0.00000 -0.00002 2.09280 A75 2.09300 0.00000 0.00000 0.00001 0.00001 2.09301 A76 2.09715 -0.00000 0.00001 -0.00001 -0.00000 2.09714 A77 2.09303 -0.00000 -0.00001 0.00001 -0.00000 2.09303 A78 2.09338 -0.00000 -0.00001 0.00001 -0.00000 2.09338 A79 2.09718 0.00000 0.00001 -0.00001 0.00000 2.09719 A80 2.09262 -0.00000 -0.00000 -0.00000 -0.00000 2.09262 A81 2.08812 -0.00000 0.00001 -0.00001 -0.00000 2.08811 A82 2.09670 -0.00000 -0.00002 0.00002 -0.00000 2.09669 A83 2.09837 0.00000 0.00002 -0.00001 0.00001 2.09838 A84 3.14104 0.00000 0.00002 -0.00002 0.00000 3.14105 A85 3.14160 -0.00000 -0.00000 0.00002 0.00002 3.14162 D1 0.00986 -0.00000 0.00008 -0.00005 0.00002 0.00988 D2 3.11615 -0.00000 0.00008 -0.00002 0.00006 3.11621 D3 -0.00467 -0.00000 0.00005 -0.00001 0.00004 -0.00463 D4 -3.13861 0.00000 0.00070 -0.00003 0.00068 -3.13793 D5 -2.77210 0.00000 0.00000 -0.00001 -0.00001 -2.77210 D6 -0.69218 0.00000 -0.00004 0.00004 -0.00001 -0.69219 D7 1.43505 0.00000 -0.00001 -0.00000 -0.00001 1.43504 D8 3.14083 0.00000 0.00008 -0.00000 0.00007 3.14091 D9 -0.00303 -0.00000 -0.00001 -0.00000 -0.00001 -0.00304 D10 -1.00844 -0.00000 -0.00000 0.00001 0.00001 -1.00843 D11 1.08392 -0.00000 -0.00002 0.00004 0.00002 1.08393 D12 3.13191 -0.00000 -0.00001 0.00003 0.00002 3.13193 D13 2.13596 0.00000 0.00010 0.00001 0.00011 2.13607 D14 -2.05487 0.00000 0.00008 0.00004 0.00012 -2.05475 D15 -0.00688 0.00000 0.00010 0.00003 0.00012 -0.00676 D16 -0.00062 0.00000 0.00001 0.00002 0.00003 -0.00059 D17 -3.13701 -0.00000 0.00001 -0.00002 -0.00001 -3.13702 D18 3.13842 -0.00000 -0.00008 0.00002 -0.00007 3.13836 D19 0.00203 -0.00000 -0.00009 -0.00002 -0.00010 0.00192 D20 -0.01218 0.00000 -0.00017 0.00010 -0.00007 -0.01225 D21 -3.11598 0.00000 -0.00018 0.00007 -0.00011 -3.11609 D22 0.00863 -0.00000 0.00021 -0.00011 0.00010 0.00873 D23 -3.13818 -0.00000 -0.00011 -0.00010 -0.00020 -3.13839 D24 0.00580 -0.00000 -0.00000 -0.00001 -0.00001 0.00578 D25 -3.13916 0.00000 0.00001 0.00000 0.00001 -3.13915 D26 0.00388 -0.00000 -0.00001 -0.00002 -0.00003 0.00385 D27 3.14004 0.00000 -0.00001 0.00001 0.00001 3.14005 D28 -0.00619 0.00000 0.00001 0.00002 0.00003 -0.00616 D29 3.13884 0.00000 -0.00001 0.00001 0.00000 3.13884 D30 -0.91682 0.00000 -0.00011 0.00007 -0.00004 -0.91686 D31 1.26962 -0.00000 -0.00015 0.00010 -0.00005 1.26957 D32 -2.97201 0.00000 -0.00016 0.00012 -0.00004 -2.97205 D33 -2.98417 0.00000 -0.00008 0.00003 -0.00005 -2.98422 D34 -0.79773 -0.00000 -0.00012 0.00006 -0.00006 -0.79778 D35 1.24382 0.00000 -0.00013 0.00008 -0.00005 1.24377 D36 1.17049 0.00000 -0.00012 0.00008 -0.00004 1.17045 D37 -2.92625 -0.00000 -0.00016 0.00011 -0.00005 -2.92630 D38 -0.88471 0.00000 -0.00017 0.00013 -0.00004 -0.88474 D39 1.14420 -0.00000 0.00007 -0.00004 0.00003 1.14423 D40 -0.94251 -0.00000 0.00007 -0.00004 0.00003 -0.94248 D41 -3.03776 -0.00000 0.00005 -0.00003 0.00002 -3.03774 D42 -3.09108 0.00000 0.00003 0.00000 0.00004 -3.09104 D43 1.10539 0.00000 0.00003 0.00001 0.00004 1.10544 D44 -0.98986 0.00000 0.00001 0.00002 0.00003 -0.98983 D45 -0.97797 -0.00000 0.00007 -0.00004 0.00003 -0.97794 D46 -3.06468 -0.00000 0.00006 -0.00003 0.00004 -3.06464 D47 1.12326 0.00000 0.00004 -0.00002 0.00002 1.12328 D48 -3.10198 0.00000 -0.00009 0.00007 -0.00002 -3.10201 D49 0.04993 0.00000 -0.00015 0.00014 -0.00001 0.04992 D50 1.12787 -0.00000 -0.00008 0.00004 -0.00003 1.12783 D51 -2.00340 0.00000 -0.00013 0.00011 -0.00002 -2.00343 D52 -0.99343 -0.00000 -0.00008 0.00005 -0.00002 -0.99346 D53 2.15848 0.00000 -0.00013 0.00012 -0.00001 2.15847 D54 1.12846 0.00000 0.00004 -0.00000 0.00004 1.12850 D55 -0.98062 0.00000 0.00004 0.00001 0.00005 -0.98057 D56 -3.06308 0.00000 0.00004 -0.00000 0.00004 -3.06304 D57 -1.09078 -0.00000 0.00008 -0.00005 0.00003 -1.09076 D58 3.08333 -0.00000 0.00008 -0.00004 0.00003 3.08336 D59 1.00086 -0.00000 0.00008 -0.00005 0.00003 1.00089 D60 -3.12070 0.00000 0.00007 -0.00002 0.00005 -3.12065 D61 1.05341 0.00000 0.00007 -0.00002 0.00006 1.05347 D62 -1.02905 0.00000 0.00007 -0.00002 0.00005 -1.02900 D63 1.92017 0.00000 -0.00015 0.00010 -0.00005 1.92012 D64 -1.26167 0.00000 -0.00014 0.00013 -0.00001 -1.26168 D65 -2.16217 0.00000 -0.00016 0.00011 -0.00005 -2.16221 D66 0.93918 0.00000 -0.00015 0.00015 -0.00000 0.93917 D67 -0.11606 -0.00000 -0.00014 0.00007 -0.00007 -0.11613 D68 2.98528 -0.00000 -0.00013 0.00010 -0.00003 2.98526 D69 0.00734 0.00000 -0.00000 0.00000 -0.00000 0.00734 D70 -3.13497 0.00000 -0.00000 0.00002 0.00002 -3.13496 D71 3.13908 -0.00000 0.00005 -0.00006 -0.00001 3.13907 D72 -0.00323 0.00000 0.00005 -0.00005 0.00001 -0.00322 D73 3.13504 -0.00000 0.00001 -0.00002 -0.00001 3.13503 D74 0.00260 -0.00000 -0.00001 -0.00001 -0.00001 0.00259 D75 0.00304 -0.00000 -0.00004 0.00004 0.00000 0.00304 D76 -3.12940 0.00000 -0.00006 0.00005 -0.00000 -3.12940 D77 -3.14080 0.00000 -0.00003 0.00004 0.00001 -3.14079 D78 0.00137 0.00000 -0.00002 0.00003 0.00001 0.00138 D79 0.00150 -0.00000 -0.00003 0.00002 -0.00001 0.00149 D80 -3.13952 -0.00000 -0.00002 0.00001 -0.00001 -3.13953 D81 -0.00120 0.00000 0.00001 -0.00001 -0.00001 -0.00120 D82 -3.14049 -0.00000 0.00001 -0.00001 -0.00000 -3.14049 D83 3.13114 -0.00000 0.00003 -0.00003 -0.00000 3.13114 D84 -0.00815 -0.00000 0.00003 -0.00003 -0.00000 -0.00815 D85 -0.00095 0.00000 -0.00015 0.00007 -0.00009 -0.00103 D86 3.13213 -0.00000 -0.00088 0.00009 -0.00080 3.13133 D87 -3.13689 0.00000 0.00020 0.00005 0.00025 -3.13664 D88 -0.00381 -0.00000 -0.00053 0.00007 -0.00046 -0.00427 D89 3.11580 -0.00000 -0.00522 -0.00065 -0.00587 3.10993 D90 -0.02602 -0.00000 -0.00531 -0.00062 -0.00593 -0.03194 D91 -0.03170 -0.00000 -0.00558 -0.00064 -0.00622 -0.03791 D92 3.10967 -0.00000 -0.00567 -0.00060 -0.00628 3.10340 D93 -3.14145 -0.00000 -0.00001 0.00000 -0.00000 -3.14145 D94 0.00059 0.00000 -0.00000 0.00001 0.00000 0.00060 D95 -0.00044 0.00000 -0.00002 0.00002 -0.00000 -0.00044 D96 -3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14157 D97 3.14132 0.00000 0.00002 -0.00001 0.00001 3.14133 D98 -0.00073 0.00000 0.00002 -0.00001 0.00000 -0.00072 D99 -0.00255 0.00000 0.00002 -0.00001 0.00001 -0.00254 D100 3.13859 0.00000 0.00002 -0.00001 0.00000 3.13859 D101 3.13894 0.00000 -0.00039 0.00003 -0.00036 3.13858 D102 -0.00406 -0.00000 -0.00079 0.00002 -0.00077 -0.00483 D103 -0.00244 -0.00000 -0.00030 -0.00000 -0.00030 -0.00274 D104 3.13775 -0.00000 -0.00070 -0.00001 -0.00071 3.13704 D105 -3.13886 -0.00000 0.00037 -0.00004 0.00033 -3.13853 D106 0.00205 -0.00000 0.00028 -0.00004 0.00024 0.00229 D107 0.00252 0.00000 0.00028 -0.00001 0.00027 0.00279 D108 -3.13976 0.00000 0.00019 -0.00000 0.00019 -3.13957 D109 0.00084 0.00000 0.00012 0.00001 0.00013 0.00097 D110 3.14157 -0.00000 -0.00008 0.00000 -0.00007 3.14150 D111 -3.13938 0.00000 0.00051 0.00002 0.00053 -3.13885 D112 0.00135 0.00000 0.00031 0.00002 0.00033 0.00168 D113 -0.00099 -0.00000 -0.00007 0.00000 -0.00007 -0.00107 D114 3.14070 0.00000 -0.00013 0.00001 -0.00012 3.14059 D115 3.14128 0.00000 0.00002 0.00000 0.00002 3.14130 D116 -0.00020 0.00000 -0.00004 0.00001 -0.00003 -0.00023 D117 0.00074 0.00000 0.00009 -0.00001 0.00008 0.00082 D118 3.14119 0.00000 0.00004 -0.00003 0.00001 3.14121 D119 -3.14000 0.00000 0.00029 -0.00001 0.00028 -3.13972 D120 0.00046 0.00000 0.00024 -0.00002 0.00022 0.00067 D121 -0.00066 -0.00000 -0.00011 0.00000 -0.00011 -0.00077 D122 -3.14111 -0.00000 -0.00007 0.00002 -0.00004 -3.14116 D123 3.14083 -0.00000 -0.00006 -0.00001 -0.00006 3.14076 D124 0.00037 -0.00000 -0.00001 0.00001 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.023045 0.001800 NO RMS Displacement 0.003452 0.001200 NO Predicted change in Energy=-4.556998D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.763 -DE/DX = 0.0 ! ! R2 R(1,22) 1.722 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3653 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3562 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4183 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,7) 1.361 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4595 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3457 -DE/DX = 0.0 ! ! R10 R(6,15) 1.297 -DE/DX = 0.0 ! ! R11 R(6,18) 1.383 -DE/DX = 0.0 ! ! R12 R(7,25) 1.324 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3258 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3579 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5726 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5122 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0913 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0903 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0877 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3955 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0891 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.393 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0813 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3848 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3838 -DE/DX = 0.0 ! ! 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) 1.4055 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4046 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0826 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3873 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4044 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4026 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4282 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3024 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2632 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.631 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.18 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1888 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6506 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9981 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0434 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1993 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0035 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3256 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1176 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3218 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8042 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.6832 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5632 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1996 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1316 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.208 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7206 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.366 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0937 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2487 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6503 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4248 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9564 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2844 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8305 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8827 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.77 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7287 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6707 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8322 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5877 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1841 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2676 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3882 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3091 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4587 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4595 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0818 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.381 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2521 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3648 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3614 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2996 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3383 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0561 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0746 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8693 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.274 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4032 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3227 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3646 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0193 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6154 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4139 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4049 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1794 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3582 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3176 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3243 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5847 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9608 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4545 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.4127 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8628 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7242 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0394 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4216 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.539 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0036 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0865 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.9099 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9203 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1578 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.922 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9419 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1598 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8983 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6402 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1319 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2278 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9686 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0002 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5651 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5423 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2676 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.8291 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.8295 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.6592 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 82.2222 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9565 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1735 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.7794 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.1039 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4449 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.3813 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.7354 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.3943 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0353 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7375 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.8183 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.1161 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.6977 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.5323 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.4943 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8047 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3322 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8607 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2223 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9112 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3547 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8423 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.5297 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.7441 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.2838 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.9803 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.7064 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.2656 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0642 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.662 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.6899 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.5577 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.0018 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.0509 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.106 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.3344 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.7147 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0334 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.593 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.3579 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7305 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8608 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.6221 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.7866 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.9195 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6718 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6559 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1852 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5017 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.4972 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.6617 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.3452 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8028 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3561 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9604 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0178 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.2883 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.883 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8108 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.6498 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.044 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4206 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6207 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8562 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1851 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6246 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.149 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.174 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3015 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9545 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0786 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0857 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8812 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0685 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9366 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4014 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4667 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0543 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4578 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.7306 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2185 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 178.522 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -1.4907 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -1.8161 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 178.1712 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9919 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.034 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0252 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9993 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9846 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0416 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1459 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.828 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8479 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.2325 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.1396 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.78 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8436 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1174 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1441 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8949 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0479 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) 179.9986 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.8732 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0775 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.057 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9491 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9824 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0115 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0423 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9771 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9086 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0262 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0378 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9725 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9561 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749513 -1.734306 2.534643 2 9 0 -3.576695 -1.158659 1.743897 3 9 0 -7.062866 -1.184013 -1.396325 4 8 0 -0.922190 0.314379 -1.303104 5 7 0 -2.139567 2.073047 0.735935 6 7 0 1.560975 -1.012389 0.207148 7 7 0 -1.829256 2.813270 -0.363250 8 7 0 -3.454879 3.825735 0.826451 9 7 0 8.718541 0.901773 -1.619967 10 6 0 -1.588310 -0.198992 -0.160981 11 6 0 -0.887780 -1.555763 0.215213 12 6 0 -1.447282 0.816923 1.006251 13 6 0 -3.075277 -0.463428 -0.481123 14 6 0 -0.809373 -2.508792 -0.990786 15 6 0 0.483075 -1.378592 0.828567 16 6 0 -3.991345 -0.927582 0.463818 17 6 0 -3.579435 -0.255049 -1.769533 18 6 0 2.666682 -0.972519 1.036949 19 6 0 -5.326475 -1.177456 0.193001 20 6 0 -4.913021 -0.490448 -2.095885 21 6 0 -3.110569 2.695960 1.428721 22 6 0 2.412589 -1.334064 2.336707 23 6 0 -5.760156 -0.948133 -1.101969 24 6 0 3.971411 -0.569677 0.481440 25 6 0 -2.647341 3.849628 -0.265023 26 6 0 5.119604 -0.483014 1.287472 27 6 0 4.087542 -0.261878 -0.884047 28 6 0 6.341074 -0.106151 0.752811 29 6 0 5.305361 0.116454 -1.430209 30 6 0 6.443613 0.196984 -0.614594 31 6 0 7.700336 0.586406 -1.170367 32 1 0 -1.515019 -2.021180 0.977419 33 1 0 -0.389378 1.037579 1.150515 34 1 0 -1.854307 0.417146 1.932269 35 1 0 -0.173584 -2.092783 -1.771095 36 1 0 -1.802674 -2.690119 -1.405065 37 1 0 -0.391541 -3.467090 -0.675428 38 1 0 -1.093856 1.272386 -1.351857 39 1 0 -2.899829 0.093484 -2.534902 40 1 0 -5.995163 -1.535340 0.964312 41 1 0 -5.285987 -0.324814 -3.098239 42 1 0 -3.523254 2.303558 2.345136 43 1 0 3.091569 -1.394869 3.171890 44 1 0 -2.655686 4.640489 -0.999369 45 1 0 5.065584 -0.709673 2.344733 46 1 0 3.210200 -0.323522 -1.513320 47 1 0 7.216509 -0.044049 1.386910 48 1 0 5.379519 0.349959 -2.484992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435394 0.000000 3 F 8.762910 4.692017 0.000000 4 O 4.660472 4.301214 6.321532 0.000000 5 N 5.106669 3.677668 6.276451 2.955098 0.000000 6 N 2.568437 5.364572 8.773324 3.194883 4.847013 7 N 5.977314 4.823881 6.666047 2.819672 1.361041 8 N 7.176970 5.069589 6.561698 4.824846 2.193206 9 N 9.365635 12.912544 15.920218 9.663805 11.172318 10 C 3.884456 2.916024 5.697991 1.418347 2.504098 11 C 2.844708 3.118465 6.392725 2.409128 3.873807 12 C 3.697386 2.996905 6.427355 2.421031 1.459512 13 C 5.033785 2.384424 4.154239 2.432369 2.964876 14 C 3.931743 4.118182 6.405129 2.842634 5.073878 15 C 1.763014 4.167485 7.869513 3.063485 4.335971 16 C 5.235919 1.365259 3.600018 3.752891 3.536510 17 C 6.281236 3.627769 3.624438 2.757309 3.710879 18 C 2.549303 6.286030 10.031433 4.473473 5.697905 19 C 6.535366 2.338239 2.353944 4.884837 4.584423 20 C 7.419789 4.120218 2.364794 4.147648 4.720462 21 C 5.979176 3.895471 6.217373 4.233650 1.345666 22 C 1.721974 6.021105 10.185396 5.204454 5.907030 23 C 7.497920 3.593157 1.356222 5.004029 5.061035 24 C 3.994074 7.675584 11.209758 5.283321 6.662793 25 C 7.110350 5.475619 6.790748 4.068384 2.101427 26 C 4.713689 8.734439 12.494268 6.621948 7.715776 27 C 4.999793 8.151738 11.200195 5.060148 6.844933 28 C 6.090269 10.022582 13.617863 7.560333 8.756167 29 C 6.316733 9.517971 12.436454 6.231992 7.996712 30 C 6.787514 10.383005 13.599383 7.398843 8.889011 31 C 8.211380 11.777505 14.870695 8.627838 10.132512 32 H 2.763214 2.362612 6.092135 3.317690 4.148623 33 H 3.300944 3.915935 7.480461 2.612882 2.075387 34 H 3.430959 2.342064 6.385321 3.368536 2.062667 35 H 4.418144 4.980855 6.959060 2.563953 5.244467 36 H 4.790464 3.925364 5.471567 3.132515 5.233080 37 H 3.822186 4.618137 7.087927 3.869764 5.978349 38 H 5.248151 4.653833 6.454839 0.974487 2.468491 39 H 6.508364 4.509338 4.501026 2.340336 3.898082 40 H 6.927928 2.568780 2.614579 5.856423 5.285663 41 H 8.375159 5.202235 2.606153 4.761701 5.509136 42 H 5.881904 3.514440 6.220172 4.902246 2.134772 43 H 2.450822 6.823540 11.136678 6.249589 6.732392 44 H 8.045038 6.481040 7.314754 4.670384 3.141563 45 H 4.440091 8.674767 12.701174 7.085819 7.889611 46 H 4.942803 7.574223 10.309705 4.186617 6.278750 47 H 6.782057 10.856475 14.592685 8.579223 9.614678 48 H 7.139878 10.018642 12.583767 6.411682 8.359430 6 7 8 9 10 6 N 0.000000 7 N 5.143411 0.000000 8 N 6.996411 2.254579 0.000000 9 N 7.631063 10.793015 12.756437 0.000000 10 C 3.273397 3.028645 4.545056 10.467641 0.000000 11 C 2.508330 4.506600 5.993674 10.084085 1.572606 12 C 3.610340 2.450885 3.621564 10.499914 1.553835 13 C 4.719100 3.507594 4.500086 11.927066 1.543855 14 C 3.048412 5.455118 7.101218 10.139476 2.574975 15 C 1.296970 4.933458 6.526294 8.889222 2.580949 16 C 5.558896 4.399164 4.797220 13.008839 2.587623 17 C 5.559194 3.802018 4.838124 12.353171 2.560305 18 C 1.383021 6.042037 7.780814 6.870020 4.487576 19 C 6.889442 5.335340 5.379224 14.313369 3.880280 20 C 6.891227 4.840060 5.412546 13.710736 3.857785 21 C 6.088301 2.206056 1.325772 12.346718 3.636643 22 C 2.315976 6.517929 7.958115 7.772983 4.851188 23 C 7.437531 5.490522 5.641180 14.605586 4.341770 24 C 2.466056 6.767980 8.636461 5.395955 5.608975 25 C 6.447641 1.323990 1.357942 11.819856 4.186132 26 C 3.756485 7.866195 9.607269 4.829409 6.868391 27 C 2.852633 6.688517 8.747714 4.831337 5.722069 28 C 4.895750 8.747737 10.555845 3.506899 7.982404 29 C 4.239770 7.701557 9.777172 3.507497 7.016633 30 C 5.096861 8.680350 10.640704 2.585112 8.054461 31 C 6.491953 9.819546 11.786406 1.156865 9.376282 32 H 3.327569 5.026733 6.162164 10.955174 2.149813 33 H 2.982647 2.741863 4.156456 9.520936 2.164848 34 H 4.084576 3.318349 3.924684 11.164155 2.198198 35 H 2.844186 5.365876 7.248655 9.384035 2.860132 36 H 4.090005 5.601194 7.082782 11.119525 2.792742 37 H 3.258346 6.450380 8.051396 10.147548 3.518149 38 H 3.833904 1.972937 4.103541 9.823053 1.956431 39 H 5.351687 3.641350 5.053362 11.682335 2.727842 40 H 7.611964 6.166653 5.934069 15.136417 4.740513 41 H 7.634083 5.410797 5.998600 14.135650 4.723994 42 H 6.435517 3.234933 2.151303 12.944056 4.035764 43 H 3.358378 7.377002 8.695503 7.739462 5.868511 44 H 7.154784 2.103893 2.153173 11.989002 5.026207 45 H 4.116211 8.202628 9.771049 5.626695 7.128373 46 H 2.480825 6.046341 8.192322 5.643983 4.986986 47 H 5.857866 9.646408 11.365205 3.491703 8.941187 48 H 4.866712 7.907978 10.054514 3.493113 7.365664 11 12 13 14 15 11 C 0.000000 12 C 2.562893 0.000000 13 C 2.542287 2.549892 0.000000 14 C 1.539106 3.931344 3.094769 0.000000 15 C 1.512229 2.928846 3.900601 2.501563 0.000000 16 C 3.176244 3.132057 1.395540 3.839407 4.511861 17 C 3.588325 3.660625 1.399142 3.655004 4.951410 18 C 3.694540 4.486396 5.961025 4.307528 2.230797 19 C 4.454843 4.437010 2.456048 4.855721 5.847673 20 C 4.762209 4.831543 2.446526 4.704773 6.201538 21 C 4.948791 2.544756 3.691949 6.183766 5.465934 22 C 3.929672 4.614701 6.230156 4.778413 2.449386 23 C 5.083722 5.114772 2.798028 5.192136 6.549061 24 C 4.965378 5.617857 7.112920 5.365026 3.597683 25 C 5.704817 3.500512 4.339619 6.658406 6.191101 26 C 6.195901 6.700218 8.383578 6.666858 4.744475 27 C 5.257028 5.947380 7.176974 5.388858 4.143944 28 C 7.392342 7.846961 9.503574 7.742203 5.995081 29 C 6.622592 7.212849 8.454119 6.668956 5.530973 30 C 7.583536 8.079461 9.542705 7.750390 6.331915 31 C 8.959044 9.405835 10.848551 9.056912 7.742468 32 H 1.091329 2.839058 2.643547 2.146982 2.104153 33 H 2.801538 1.090258 3.482717 4.163930 2.588958 34 H 2.788337 1.087658 2.844405 4.265823 3.147410 35 H 2.178046 4.219283 3.569124 1.089116 2.774799 36 H 2.179242 4.270842 2.726048 1.091400 3.454543 37 H 2.166257 4.721801 4.032639 1.091956 2.718231 38 H 3.239846 2.427557 2.774394 3.809017 3.777386 39 H 3.785695 3.895256 2.135168 3.677791 4.992391 40 H 5.162066 5.120363 3.429870 5.626939 6.481556 41 H 5.642554 5.734636 3.428665 5.408437 7.057785 42 H 5.135820 2.883115 3.980532 6.453855 5.648795 43 H 4.960146 5.493923 7.227868 5.812576 3.506518 44 H 6.556999 4.483571 5.147291 7.383845 7.030114 45 H 6.379128 6.821984 8.620889 6.991254 4.872945 46 H 4.615159 5.416733 6.371203 4.604934 3.746307 47 H 8.326924 8.714784 10.468347 8.726006 6.887081 48 H 7.085331 7.681930 8.727008 6.979075 6.159766 16 17 18 19 20 16 C 0.000000 17 C 2.368508 0.000000 18 C 6.682800 6.885135 0.000000 19 C 1.385046 2.784695 8.040200 0.000000 20 C 2.755477 1.392972 8.215774 2.425268 0.000000 21 C 3.851864 4.376884 6.854769 4.630399 5.081818 22 C 6.684557 7.343694 1.372825 8.032006 8.603728 23 C 2.362373 2.383600 8.694088 1.384780 1.383829 24 C 7.970814 7.885502 1.474174 9.322193 9.251055 25 C 5.015904 4.469981 7.292947 5.714817 5.227009 26 C 9.158899 9.223368 2.513802 10.526190 10.587763 27 C 8.217561 7.717945 2.492806 9.519561 9.084654 28 C 10.369047 10.237231 3.785827 11.729995 11.615396 29 C 9.544951 8.899031 3.772977 10.832588 10.258011 30 C 10.550638 10.099490 4.284920 11.877553 11.473444 31 C 11.902022 11.326972 5.713158 13.216195 12.693029 32 H 2.755346 3.863519 4.311596 3.981756 4.830606 33 H 4.160237 4.513760 3.659631 5.495283 5.773848 34 H 2.920885 4.138991 4.813742 4.198066 5.138626 35 H 4.574694 3.870024 4.148158 5.589971 5.013505 36 H 3.374839 3.036327 5.374823 4.154412 3.871698 37 H 4.550337 4.655850 4.302075 5.509099 5.596596 38 H 4.065953 2.947136 4.988752 5.128682 4.271672 39 H 3.350568 1.081263 6.699293 3.865923 2.141648 40 H 2.152940 3.866367 8.680415 1.081732 3.409932 41 H 3.837666 2.163942 8.986893 3.400132 1.082243 42 H 3.768120 4.845630 7.124559 4.472220 5.427761 43 H 7.597347 8.379687 2.217404 8.932218 9.625014 44 H 5.910018 5.041106 7.998753 6.511785 5.711779 45 H 9.252745 9.584896 2.744835 10.622790 10.924272 46 H 7.492410 6.794813 2.687095 8.747318 8.145795 47 H 11.280457 11.249892 4.656765 12.650553 12.627535 48 H 9.906597 9.007817 4.638157 11.141048 10.334121 21 22 23 24 25 21 C 0.000000 22 C 6.897159 0.000000 23 C 5.167602 8.875088 0.000000 24 C 7.855963 2.540911 9.866803 0.000000 25 C 2.101024 7.696919 5.780018 7.993456 0.000000 26 C 8.823920 3.025410 11.148764 1.405541 9.028148 27 C 8.118528 3.785275 9.873986 1.404557 7.914943 28 C 9.881408 4.410158 12.271467 2.429774 9.872982 29 C 9.255010 4.966064 11.121454 2.429939 8.862263 30 C 10.084761 5.225269 12.267061 2.810844 9.803542 31 C 11.317294 6.629332 13.547854 4.239090 10.887731 32 H 5.000086 4.212588 4.847316 5.696821 6.106735 33 H 3.198829 3.857818 6.153209 4.695467 3.874244 34 H 2.650424 4.629979 5.130910 6.084218 4.151979 35 H 6.465041 4.913042 5.741754 4.957293 6.610596 36 H 6.225012 5.797257 4.334518 6.433913 6.691894 37 H 7.057177 4.635289 5.945512 5.363646 7.667557 38 H 3.718240 5.717888 5.173732 5.693075 3.199484 39 H 4.746325 7.347942 3.364482 7.533394 4.395989 40 H 5.142029 8.521401 2.160915 10.024882 6.458875 41 H 5.860962 9.477620 2.144401 9.928417 5.693464 42 H 1.078937 6.961796 5.240206 8.240075 3.157608 43 H 7.631516 1.078073 9.839638 2.948488 8.500130 44 H 3.143840 8.515404 6.393821 8.559032 1.079256 45 H 8.904319 2.725493 11.363682 2.165334 9.332056 46 H 7.597697 4.059567 9.001480 2.149209 7.299604 47 H 10.684472 5.063981 13.244083 3.409813 10.732434 48 H 9.638592 5.906555 11.300006 3.410018 9.033627 26 27 28 29 30 26 C 0.000000 27 C 2.414445 0.000000 28 C 1.385597 2.789617 0.000000 29 C 2.789204 1.387267 2.426486 0.000000 30 C 2.415213 2.415414 1.404351 1.402615 0.000000 31 C 3.720862 3.722075 2.454760 2.454441 1.428247 32 H 6.817647 6.160267 8.089251 7.542131 8.413951 33 H 5.716629 5.086340 6.838514 6.319705 7.107178 34 H 7.061266 6.610468 8.296338 7.915650 8.682767 35 H 6.321711 4.721892 7.263442 5.917413 7.097029 36 H 7.748483 6.392375 8.812148 7.642097 8.772767 37 H 6.567374 5.511723 7.659235 6.772457 7.755544 38 H 6.975283 5.423993 7.849088 6.503253 7.649410 39 H 8.902482 7.188529 9.810362 8.279252 9.539297 40 H 11.169148 10.329525 12.420550 11.668933 12.657687 41 H 11.293175 9.631700 12.250181 10.730968 12.001011 42 H 9.142353 8.656403 10.278481 9.847898 10.608303 43 H 2.914693 4.327384 4.251119 5.325813 5.301665 44 H 9.588277 8.337723 10.321939 9.166831 10.133608 45 H 1.082632 3.403249 2.127281 3.871713 3.388009 46 H 3.393478 1.081440 3.871043 2.142471 3.396114 47 H 2.144666 3.872355 1.082739 3.407992 2.159047 48 H 3.872065 2.146293 3.408225 1.082863 2.157333 31 32 33 34 35 31 C 0.000000 32 H 9.815053 0.000000 33 H 8.428140 3.263899 0.000000 34 H 10.047199 2.640509 1.772594 0.000000 35 H 8.338918 3.059232 4.287370 4.779066 0.000000 36 H 10.054745 2.491276 4.735412 4.560215 1.773336 37 H 9.063900 2.466731 4.860670 4.901740 1.771076 38 H 8.822773 4.055920 2.610228 3.477816 3.513833 39 H 10.698992 4.327343 4.558067 4.599292 3.577090 40 H 14.022317 4.506429 6.170851 4.679298 6.456312 41 H 13.160228 5.805931 6.624560 6.134569 5.569891 42 H 11.885973 4.960546 3.584829 2.552331 6.891405 43 H 6.634861 5.140878 4.703164 5.411261 5.965016 44 H 11.122591 7.041778 4.768555 5.203204 7.217571 45 H 4.580138 6.847915 5.851125 7.023158 6.804551 46 H 4.594225 5.604777 4.680340 6.170081 3.827105 47 H 2.677915 8.961937 7.686048 9.098891 8.293599 48 H 2.677749 8.071260 6.853460 8.476140 6.108485 36 37 38 39 40 36 H 0.000000 37 H 1.768432 0.000000 38 H 4.025754 4.838743 0.000000 39 H 3.198238 4.735698 2.459866 0.000000 40 H 4.952215 6.149877 6.104979 4.947591 0.000000 41 H 4.538168 6.300755 4.814027 2.487182 4.297979 42 H 6.477748 7.227158 4.542362 5.393316 4.770131 43 H 6.824940 5.588203 6.715380 8.407111 9.352103 44 H 7.391213 8.424021 3.729300 4.805488 7.290337 45 H 8.071934 6.819453 7.451982 9.375697 11.177093 46 H 5.544494 4.853517 4.593244 6.208863 9.609676 47 H 9.805227 8.593770 8.848504 10.850798 13.302286 48 H 7.873513 7.151889 6.636222 8.283469 12.034759 41 42 43 44 45 41 H 0.000000 42 H 6.296499 0.000000 43 H 10.518696 7.623501 0.000000 44 H 5.998163 4.171287 9.319650 0.000000 45 H 11.701670 9.102071 2.247313 9.971222 0.000000 46 H 8.642752 8.193207 4.807603 7.701569 4.298387 47 H 13.285623 11.035034 4.693186 11.184787 2.446826 48 H 10.704410 10.315331 6.346610 9.229314 4.954555 46 47 48 46 H 0.000000 47 H 4.953781 0.000000 48 H 2.470560 4.303650 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): 0.2702568 0.0615303 0.0587311 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89859 -24.71349 -24.70742 -19.13464 -14.42315 Alpha occ. eigenvalues -- -14.36218 -14.32953 -14.32700 -14.32618 -10.28636 Alpha occ. eigenvalues -- -10.28220 -10.27424 -10.25800 -10.25633 -10.23990 Alpha occ. eigenvalues -- -10.23986 -10.23112 -10.22856 -10.22754 -10.21923 Alpha occ. eigenvalues -- -10.21604 -10.21279 -10.20967 -10.20668 -10.20573 Alpha occ. eigenvalues -- -10.20389 -10.20217 -10.19925 -10.19705 -10.19493 Alpha occ. eigenvalues -- -10.16978 -7.98485 -5.94742 -5.94380 -5.94125 Alpha occ. eigenvalues -- -1.25083 -1.24558 -1.10544 -1.04897 -0.98664 Alpha occ. eigenvalues -- -0.92902 -0.92811 -0.89438 -0.89007 -0.86782 Alpha occ. eigenvalues -- -0.83634 -0.81789 -0.81080 -0.78580 -0.77959 Alpha occ. eigenvalues -- -0.77632 -0.75871 -0.74027 -0.68581 -0.66994 Alpha occ. eigenvalues -- -0.65393 -0.65159 -0.65119 -0.63928 -0.62126 Alpha occ. eigenvalues -- -0.61500 -0.60086 -0.58328 -0.57258 -0.56029 Alpha occ. eigenvalues -- -0.55501 -0.54869 -0.53681 -0.52865 -0.51409 Alpha occ. eigenvalues -- -0.51050 -0.50024 -0.49229 -0.48876 -0.48465 Alpha occ. eigenvalues -- -0.47817 -0.47098 -0.46591 -0.46135 -0.45437 Alpha occ. eigenvalues -- -0.45278 -0.44872 -0.44611 -0.44284 -0.43898 Alpha occ. eigenvalues -- -0.42706 -0.41600 -0.41443 -0.40868 -0.40260 Alpha occ. eigenvalues -- -0.39389 -0.38885 -0.38467 -0.38252 -0.37929 Alpha occ. eigenvalues -- -0.37697 -0.37533 -0.37200 -0.36577 -0.36152 Alpha occ. eigenvalues -- -0.35076 -0.34137 -0.31835 -0.30906 -0.30748 Alpha occ. eigenvalues -- -0.30494 -0.29652 -0.29091 -0.28699 -0.28279 Alpha occ. eigenvalues -- -0.27977 -0.26756 -0.24124 Alpha virt. eigenvalues -- -0.07984 -0.04855 -0.03856 -0.03260 -0.02680 Alpha virt. eigenvalues -- -0.02503 -0.01228 -0.01058 -0.00083 0.00221 Alpha virt. eigenvalues -- 0.00659 0.00725 0.01180 0.01377 0.01403 Alpha virt. eigenvalues -- 0.01651 0.02157 0.02372 0.02476 0.02571 Alpha virt. eigenvalues -- 0.03098 0.03220 0.03956 0.04378 0.04523 Alpha virt. eigenvalues -- 0.04715 0.04979 0.05122 0.05210 0.05955 Alpha virt. eigenvalues -- 0.06293 0.06663 0.06833 0.07238 0.07480 Alpha virt. eigenvalues -- 0.07635 0.07799 0.08125 0.08523 0.08820 Alpha virt. eigenvalues -- 0.09005 0.09208 0.09534 0.09741 0.10367 Alpha virt. eigenvalues -- 0.10462 0.10590 0.10687 0.11043 0.11224 Alpha virt. eigenvalues -- 0.11369 0.11627 0.11820 0.11936 0.12176 Alpha virt. eigenvalues -- 0.12408 0.12491 0.12549 0.12731 0.12826 Alpha virt. eigenvalues -- 0.12929 0.13066 0.13239 0.13587 0.13731 Alpha virt. eigenvalues -- 0.13842 0.13993 0.14293 0.14502 0.14654 Alpha virt. eigenvalues -- 0.14889 0.15114 0.15394 0.15594 0.15655 Alpha virt. eigenvalues -- 0.15950 0.16287 0.16440 0.16649 0.16744 Alpha virt. eigenvalues -- 0.16774 0.17210 0.17310 0.17575 0.17714 Alpha virt. eigenvalues -- 0.17863 0.18107 0.18338 0.18564 0.19048 Alpha virt. eigenvalues -- 0.19153 0.19317 0.19572 0.19585 0.19750 Alpha virt. eigenvalues -- 0.20331 0.20454 0.20742 0.20865 0.21104 Alpha virt. eigenvalues -- 0.21479 0.21635 0.22162 0.22538 0.22541 Alpha virt. eigenvalues -- 0.22733 0.22897 0.23112 0.23354 0.23668 Alpha virt. eigenvalues -- 0.23911 0.24074 0.24181 0.24503 0.24653 Alpha virt. eigenvalues -- 0.24713 0.25211 0.25560 0.25757 0.25796 Alpha virt. eigenvalues -- 0.26085 0.26197 0.26326 0.26489 0.26821 Alpha virt. eigenvalues -- 0.27023 0.27153 0.27560 0.27652 0.27921 Alpha virt. eigenvalues -- 0.28038 0.28195 0.28364 0.28806 0.29165 Alpha virt. eigenvalues -- 0.29310 0.29589 0.29716 0.30160 0.30440 Alpha virt. eigenvalues -- 0.30575 0.30871 0.30980 0.31374 0.31566 Alpha virt. eigenvalues -- 0.31854 0.32129 0.32456 0.32596 0.32923 Alpha virt. eigenvalues -- 0.33277 0.33606 0.33891 0.34456 0.34536 Alpha virt. eigenvalues -- 0.34974 0.35033 0.35151 0.35673 0.36140 Alpha virt. eigenvalues -- 0.36328 0.36415 0.36758 0.37133 0.37282 Alpha virt. eigenvalues -- 0.37981 0.38159 0.38761 0.39245 0.39308 Alpha virt. eigenvalues -- 0.40127 0.40272 0.40582 0.40835 0.41349 Alpha virt. eigenvalues -- 0.41499 0.41918 0.42343 0.42915 0.43098 Alpha virt. eigenvalues -- 0.43405 0.43816 0.44365 0.44669 0.44895 Alpha virt. eigenvalues -- 0.45040 0.45719 0.46530 0.46718 0.47227 Alpha virt. eigenvalues -- 0.47748 0.47982 0.48273 0.49881 0.50064 Alpha virt. eigenvalues -- 0.50269 0.51084 0.51839 0.52651 0.53776 Alpha virt. eigenvalues -- 0.54119 0.54759 0.55458 0.55539 0.56086 Alpha virt. eigenvalues -- 0.56514 0.57242 0.57466 0.57912 0.58197 Alpha virt. eigenvalues -- 0.58690 0.59118 0.59694 0.59921 0.60162 Alpha virt. eigenvalues -- 0.60770 0.61078 0.61723 0.62072 0.62252 Alpha virt. eigenvalues -- 0.63159 0.63451 0.63525 0.63866 0.63998 Alpha virt. eigenvalues -- 0.64412 0.64545 0.65367 0.65544 0.65825 Alpha virt. eigenvalues -- 0.66447 0.67114 0.67835 0.68195 0.68861 Alpha virt. eigenvalues -- 0.69022 0.69202 0.69829 0.70250 0.70538 Alpha virt. eigenvalues -- 0.70894 0.71447 0.71969 0.72155 0.72509 Alpha virt. eigenvalues -- 0.73087 0.73218 0.73973 0.74259 0.75150 Alpha virt. eigenvalues -- 0.75426 0.75811 0.76218 0.76565 0.77085 Alpha virt. eigenvalues -- 0.77475 0.77589 0.78344 0.78587 0.78722 Alpha virt. eigenvalues -- 0.79217 0.80045 0.80505 0.80838 0.81746 Alpha virt. eigenvalues -- 0.82374 0.82779 0.82917 0.83540 0.84419 Alpha virt. eigenvalues -- 0.84663 0.86510 0.86575 0.87188 0.87486 Alpha virt. eigenvalues -- 0.88082 0.88296 0.88719 0.89385 0.89512 Alpha virt. eigenvalues -- 0.89723 0.90037 0.90231 0.90895 0.91523 Alpha virt. eigenvalues -- 0.91918 0.91948 0.92744 0.93218 0.93602 Alpha virt. eigenvalues -- 0.94210 0.94449 0.95297 0.95515 0.96023 Alpha virt. eigenvalues -- 0.96515 0.97114 0.97425 0.97963 0.98267 Alpha virt. eigenvalues -- 0.98496 0.99488 0.99586 1.00600 1.01193 Alpha virt. eigenvalues -- 1.01412 1.02112 1.02522 1.03333 1.03422 Alpha virt. eigenvalues -- 1.03851 1.04808 1.05642 1.05890 1.06081 Alpha virt. eigenvalues -- 1.06334 1.06783 1.06959 1.07886 1.08492 Alpha virt. eigenvalues -- 1.09488 1.10214 1.10436 1.11763 1.12450 Alpha virt. eigenvalues -- 1.13256 1.13878 1.14520 1.15686 1.16656 Alpha virt. eigenvalues -- 1.17426 1.17642 1.18202 1.19088 1.20880 Alpha virt. eigenvalues -- 1.21379 1.23576 1.23865 1.25696 1.27380 Alpha virt. eigenvalues -- 1.27418 1.27998 1.29423 1.29853 1.30196 Alpha virt. eigenvalues -- 1.30810 1.31663 1.32389 1.33773 1.34484 Alpha virt. eigenvalues -- 1.35209 1.36655 1.37463 1.37837 1.39221 Alpha virt. eigenvalues -- 1.39880 1.41360 1.43369 1.44130 1.44284 Alpha virt. eigenvalues -- 1.45036 1.45649 1.46741 1.47593 1.48385 Alpha virt. eigenvalues -- 1.49321 1.49658 1.49977 1.50604 1.51029 Alpha virt. eigenvalues -- 1.51783 1.51877 1.51947 1.52514 1.52949 Alpha virt. eigenvalues -- 1.54070 1.54835 1.55065 1.55473 1.55920 Alpha virt. eigenvalues -- 1.56608 1.57404 1.58178 1.58919 1.59586 Alpha virt. eigenvalues -- 1.60012 1.60587 1.61237 1.61627 1.62093 Alpha virt. eigenvalues -- 1.62976 1.63550 1.64908 1.65346 1.66685 Alpha virt. eigenvalues -- 1.67230 1.67835 1.68079 1.68559 1.68640 Alpha virt. eigenvalues -- 1.69789 1.69841 1.70656 1.71783 1.72413 Alpha virt. eigenvalues -- 1.73217 1.73859 1.74121 1.74531 1.75557 Alpha virt. eigenvalues -- 1.75583 1.75982 1.76184 1.77622 1.78300 Alpha virt. eigenvalues -- 1.78970 1.79334 1.80455 1.81153 1.81680 Alpha virt. eigenvalues -- 1.83072 1.83522 1.84453 1.85854 1.87729 Alpha virt. eigenvalues -- 1.88103 1.89289 1.89396 1.89818 1.90788 Alpha virt. eigenvalues -- 1.91237 1.92101 1.93069 1.93479 1.94387 Alpha virt. eigenvalues -- 1.94883 1.95499 1.95702 1.96074 1.96715 Alpha virt. eigenvalues -- 1.97463 1.98276 1.98673 1.99277 1.99520 Alpha virt. eigenvalues -- 1.99847 2.01219 2.01602 2.03449 2.04678 Alpha virt. eigenvalues -- 2.05042 2.06232 2.07149 2.07966 2.08269 Alpha virt. eigenvalues -- 2.09067 2.09147 2.09763 2.10296 2.11722 Alpha virt. eigenvalues -- 2.12099 2.12519 2.13769 2.14368 2.15111 Alpha virt. eigenvalues -- 2.16428 2.17301 2.19598 2.21085 2.21208 Alpha virt. eigenvalues -- 2.22703 2.23569 2.24760 2.26994 2.28590 Alpha virt. eigenvalues -- 2.29161 2.31266 2.31663 2.32338 2.33347 Alpha virt. eigenvalues -- 2.34189 2.35161 2.35535 2.36155 2.38095 Alpha virt. eigenvalues -- 2.39570 2.41076 2.43399 2.43715 2.44499 Alpha virt. eigenvalues -- 2.45019 2.45600 2.46240 2.46831 2.47416 Alpha virt. eigenvalues -- 2.49383 2.51771 2.52773 2.55084 2.55668 Alpha virt. eigenvalues -- 2.58265 2.59288 2.59937 2.60308 2.60917 Alpha virt. eigenvalues -- 2.62076 2.62287 2.63030 2.63628 2.64205 Alpha virt. eigenvalues -- 2.65550 2.66467 2.67417 2.68613 2.69162 Alpha virt. eigenvalues -- 2.70044 2.71147 2.71295 2.71400 2.72418 Alpha virt. eigenvalues -- 2.72658 2.73552 2.74269 2.74781 2.75801 Alpha virt. eigenvalues -- 2.76328 2.76758 2.77782 2.78893 2.79397 Alpha virt. eigenvalues -- 2.79907 2.80324 2.81201 2.81606 2.82280 Alpha virt. eigenvalues -- 2.82577 2.84030 2.84769 2.85038 2.86041 Alpha virt. eigenvalues -- 2.86514 2.87126 2.88609 2.89766 2.90459 Alpha virt. eigenvalues -- 2.91116 2.91522 2.92556 2.93275 2.95102 Alpha virt. eigenvalues -- 2.95455 2.95901 2.97488 2.97827 2.98320 Alpha virt. eigenvalues -- 2.98783 3.01163 3.02758 3.03897 3.05447 Alpha virt. eigenvalues -- 3.06117 3.07517 3.08260 3.09109 3.10147 Alpha virt. eigenvalues -- 3.11696 3.13025 3.13910 3.14500 3.15383 Alpha virt. eigenvalues -- 3.17116 3.18763 3.19720 3.20348 3.20752 Alpha virt. eigenvalues -- 3.22768 3.25719 3.26231 3.27345 3.29770 Alpha virt. eigenvalues -- 3.33560 3.35475 3.37167 3.39381 3.42868 Alpha virt. eigenvalues -- 3.43420 3.47419 3.50164 3.51919 3.53672 Alpha virt. eigenvalues -- 3.54614 3.55907 3.57286 3.58003 3.61400 Alpha virt. eigenvalues -- 3.63585 3.67420 3.68808 3.71198 3.74207 Alpha virt. eigenvalues -- 3.77264 3.78008 3.78787 3.81370 3.82081 Alpha virt. eigenvalues -- 3.82770 3.84398 3.84581 3.89029 3.90922 Alpha virt. eigenvalues -- 3.91903 3.92578 3.93848 3.95192 3.96671 Alpha virt. eigenvalues -- 3.97422 3.99221 4.00286 4.01588 4.03227 Alpha virt. eigenvalues -- 4.05079 4.06211 4.07793 4.10168 4.11100 Alpha virt. eigenvalues -- 4.12403 4.15590 4.16641 4.19427 4.20566 Alpha virt. eigenvalues -- 4.23806 4.27898 4.33468 4.46998 4.47851 Alpha virt. eigenvalues -- 4.58933 4.61028 4.66244 4.80333 4.81336 Alpha virt. eigenvalues -- 4.82571 4.85722 4.87637 5.07460 5.09588 Alpha virt. eigenvalues -- 5.23599 5.42828 5.49872 5.71524 6.32199 Alpha virt. eigenvalues -- 6.38967 6.43104 6.51805 6.70637 6.80097 Alpha virt. eigenvalues -- 8.06768 17.31269 17.52211 17.54703 23.55555 Alpha virt. eigenvalues -- 23.58803 23.75789 23.77237 23.85947 23.86715 Alpha virt. eigenvalues -- 23.88852 23.89918 23.92450 23.93038 23.93951 Alpha virt. eigenvalues -- 23.94126 23.97386 24.00753 24.01008 24.05894 Alpha virt. eigenvalues -- 24.08390 24.08456 24.09624 24.16184 24.16866 Alpha virt. eigenvalues -- 24.45305 35.47934 35.52622 35.66023 35.67720 Alpha virt. eigenvalues -- 35.88305 50.00594 66.78728 66.82647 189.25731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.766803 -0.006769 0.000015 -0.002270 -0.056806 0.499948 2 F -0.006769 8.992896 -0.000816 0.000020 0.013348 -0.000557 3 F 0.000015 -0.000816 9.163546 -0.000002 -0.000021 0.000000 4 O -0.002270 0.000020 -0.000002 7.866415 0.031290 0.005167 5 N -0.056806 0.013348 -0.000021 0.031290 7.888128 -0.020059 6 N 0.499948 -0.000557 0.000000 0.005167 -0.020059 7.148216 7 N -0.013246 -0.003316 -0.000067 0.061723 0.221182 -0.006990 8 N -0.000136 0.000085 0.000029 -0.000493 0.042122 -0.000449 9 N 0.000045 -0.000000 0.000000 -0.000000 -0.000000 -0.000006 10 C -0.483588 -0.079155 0.002746 0.660198 -0.680719 -0.194183 11 C 0.106992 -0.051839 0.001453 -0.117659 -0.195782 -0.448794 12 C 0.567385 -0.112267 0.001040 -0.229206 -1.306038 0.137027 13 C -0.186802 -0.351002 0.000399 -0.387072 0.051521 -0.066472 14 C -0.009188 0.008930 -0.000254 -0.034884 -0.056474 0.214208 15 C -3.749966 -0.000535 -0.000029 -0.159229 0.047789 -0.765869 16 C -0.078211 0.699622 -0.027402 -0.030424 0.588068 -0.046396 17 C 0.068349 0.063770 -0.062047 0.129245 0.461352 0.011388 18 C 3.782227 0.003361 0.000000 -0.040442 -0.007729 0.753438 19 C -0.077831 -0.076961 -0.223530 0.065206 0.049677 -0.007720 20 C 0.026123 0.006179 -0.213870 0.127177 -0.049562 0.007622 21 C 0.010955 -0.003825 -0.000601 -0.015944 -0.058756 0.006108 22 C -4.197015 -0.001913 -0.000002 0.000582 0.001013 -0.559747 23 C -0.007988 0.054480 0.579248 0.009061 0.104545 -0.001739 24 C 0.276522 0.000339 -0.000000 -0.011541 -0.003148 -0.461457 25 C -0.002666 -0.000491 0.000094 0.004103 -0.190437 0.001764 26 C -0.667095 0.000095 -0.000000 -0.002378 -0.001282 -0.279373 27 C 0.933645 -0.000245 0.000000 0.004486 0.002649 0.624172 28 C -0.217313 0.000005 -0.000000 -0.000531 -0.000414 -0.062517 29 C 0.231687 -0.000022 0.000000 0.008250 0.002485 0.196291 30 C -0.027513 0.000001 -0.000000 0.000323 0.000383 0.016436 31 C -0.019358 0.000000 -0.000000 0.000037 0.000039 -0.002030 32 H -0.095230 0.001995 0.000051 0.018819 -0.008426 -0.019374 33 H -0.081416 0.000598 0.000005 0.010093 0.140038 -0.023848 34 H -0.093511 -0.024619 -0.000242 0.002704 -0.046895 -0.024518 35 H 0.020037 0.000194 0.000012 -0.006627 -0.002033 -0.008298 36 H -0.016657 0.001354 -0.000647 0.005772 0.008949 0.034228 37 H 0.011434 -0.000707 -0.000000 -0.002428 -0.001342 -0.011294 38 H 0.001107 -0.000169 -0.000087 0.192021 -0.037400 -0.009649 39 H -0.000339 0.000877 0.000888 0.020956 0.003122 0.002644 40 H 0.001080 -0.014496 -0.017839 -0.000144 -0.001127 -0.000112 41 H -0.000187 0.000592 -0.023172 -0.000164 -0.002522 -0.000057 42 H 0.005530 -0.000010 -0.000090 0.000128 -0.115936 0.000409 43 H -0.125971 -0.000031 -0.000000 -0.000276 -0.001058 -0.006598 44 H -0.000044 0.000025 0.000002 -0.000995 -0.000561 0.000097 45 H 0.036816 -0.000000 -0.000000 0.000076 -0.000072 0.003260 46 H 0.018673 -0.000021 0.000000 0.001543 -0.001287 0.039258 47 H -0.001435 0.000000 0.000000 -0.000002 0.000000 -0.000281 48 H -0.001055 0.000000 -0.000000 -0.000084 -0.000021 -0.001850 7 8 9 10 11 12 1 S -0.013246 -0.000136 0.000045 -0.483588 0.106992 0.567385 2 F -0.003316 0.000085 -0.000000 -0.079155 -0.051839 -0.112267 3 F -0.000067 0.000029 0.000000 0.002746 0.001453 0.001040 4 O 0.061723 -0.000493 -0.000000 0.660198 -0.117659 -0.229206 5 N 0.221182 0.042122 -0.000000 -0.680719 -0.195782 -1.306038 6 N -0.006990 -0.000449 -0.000006 -0.194183 -0.448794 0.137027 7 N 6.970051 -0.029295 -0.000000 -0.062600 -0.116453 -0.435971 8 N -0.029295 6.663692 -0.000000 0.001002 -0.002012 -0.019852 9 N -0.000000 -0.000000 6.987950 -0.000010 0.000030 0.000003 10 C -0.062600 0.001002 -0.000010 30.835695 -5.630944 -6.800219 11 C -0.116453 -0.002012 0.000030 -5.630944 14.045911 1.625385 12 C -0.435971 -0.019852 0.000003 -6.800219 1.625385 18.488935 13 C 0.189423 0.007010 -0.000001 5.366986 -5.094733 -3.336467 14 C -0.045977 0.001420 0.000003 1.018358 -0.987802 -0.389076 15 C -0.120034 0.006357 -0.000280 -7.475635 1.957923 2.093738 16 C 0.013703 0.006149 0.000000 -9.748301 0.631938 0.435223 17 C 0.288696 0.021008 -0.000000 1.995970 -1.348800 -3.450955 18 C 0.024643 -0.002433 -0.005717 -2.625406 1.124541 0.419243 19 C -0.005479 -0.014750 -0.000000 -0.638659 0.652170 0.059002 20 C 0.028309 0.010548 -0.000000 1.350379 0.336712 0.210227 21 C -0.119819 0.307653 0.000000 -0.315211 0.130256 -0.170921 22 C 0.014047 0.000288 0.000277 0.614718 -0.858692 -0.229846 23 C 0.038660 0.003013 0.000000 -1.555934 -0.318141 -0.548615 24 C 0.008246 -0.000190 0.052965 -0.140325 0.346654 -0.028341 25 C 0.316223 0.310322 -0.000000 0.109510 -0.019042 -0.196933 26 C 0.005397 -0.000048 0.020471 -0.001820 0.067736 -0.046124 27 C -0.011808 0.000078 0.006557 0.040622 -0.180773 0.090124 28 C 0.000552 -0.000005 -0.014731 0.016238 0.026534 -0.007838 29 C -0.003616 0.000038 0.040394 0.051532 -0.109119 0.009989 30 C -0.000170 0.000004 0.967450 0.024228 -0.026904 -0.005248 31 C 0.000018 0.000000 -0.818548 0.006222 -0.008080 -0.002342 32 H 0.010980 -0.000032 0.000001 -0.819759 0.742764 0.191729 33 H -0.005514 0.011376 0.000000 0.096668 -0.098427 0.038013 34 H 0.020611 0.003829 0.000000 -0.002944 0.024312 0.246636 35 H 0.002044 0.000007 0.000004 -0.034055 0.059422 0.012503 36 H 0.002303 -0.000105 0.000000 0.106835 -0.287155 -0.119406 37 H -0.002416 0.000019 -0.000001 -0.171515 0.015772 0.021702 38 H 0.016122 0.005386 0.000000 0.099828 -0.043715 -0.120573 39 H -0.015953 -0.000616 -0.000000 -0.057559 0.046210 -0.002861 40 H -0.001736 0.000233 -0.000000 0.024344 0.000155 0.006496 41 H -0.000597 0.000159 -0.000000 0.044688 0.008728 0.024738 42 H 0.000063 -0.057632 0.000000 -0.019661 0.005000 0.054704 43 H 0.000122 0.000004 0.000020 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-0.024924 0.001523 0.002922 -0.017350 -0.000116 0.002049 12 C -0.002910 -0.012544 -0.001747 -0.002523 0.000178 0.000093 13 C 0.004484 0.001844 0.000363 -0.007503 -0.000024 0.000127 14 C 0.004749 0.000559 -0.000773 0.000807 0.000046 0.000713 15 C 0.118107 -0.000327 -0.032038 -0.009122 0.001407 -0.002887 16 C 0.000243 -0.002523 -0.000079 -0.007106 0.000004 0.000137 17 C -0.001809 -0.003977 0.000173 0.007470 -0.000010 -0.000353 18 C -0.160067 0.000278 -0.000272 -0.033799 -0.008168 0.000877 19 C -0.000651 0.000217 0.000004 -0.000226 0.000001 0.000012 20 C -0.000158 -0.002427 -0.000004 0.001660 -0.000000 -0.000067 21 C -0.000837 0.026927 0.000013 -0.000086 0.000002 0.000012 22 C 0.559667 0.000006 -0.064561 0.011893 0.025520 0.002399 23 C 0.000069 -0.000130 -0.000002 -0.000017 -0.000000 -0.000003 24 C -0.031990 0.000122 -0.041943 -0.200981 0.065363 0.088658 25 C 0.000101 0.437826 -0.000002 0.000228 0.000001 -0.000005 26 C 0.013728 0.000013 0.382297 -0.028936 0.000690 0.031624 27 C -0.066470 -0.000093 0.015448 0.421617 0.010284 0.006702 28 C -0.024280 0.000007 0.096312 -0.042270 0.221746 0.058395 29 C -0.008196 -0.000067 -0.041671 0.196636 0.083144 0.228037 30 C -0.000649 -0.000006 -0.035100 -0.059568 0.031549 -0.000099 31 C 0.000210 0.000001 0.055007 0.063891 -0.144247 -0.129133 32 H 0.000479 -0.000220 -0.000135 -0.002204 0.000052 0.000143 33 H -0.000304 -0.000347 -0.001370 -0.003002 0.000026 -0.000163 34 H 0.001705 0.000403 -0.000057 -0.000829 0.000005 0.000052 35 H -0.000281 -0.000026 0.000183 -0.003976 -0.000040 0.000416 36 H 0.000370 0.000054 -0.000048 -0.000582 0.000000 0.000045 37 H -0.000794 0.000017 0.000103 0.002074 -0.000007 -0.000104 38 H -0.000087 -0.001040 0.000072 -0.003773 -0.000024 0.000105 39 H -0.000011 0.000048 0.000001 0.000400 0.000001 -0.000007 40 H -0.000012 0.000010 0.000000 -0.000002 0.000000 0.000000 41 H 0.000001 -0.000098 -0.000000 -0.000034 0.000000 0.000000 42 H -0.000046 0.000291 0.000003 0.000032 0.000000 -0.000000 43 H 0.431748 0.000002 -0.023993 0.000789 0.004820 -0.000247 44 H 0.000002 0.466830 -0.000001 0.000016 0.000000 0.000000 45 H -0.023993 -0.000001 0.584734 -0.006544 -0.035252 0.003729 46 H 0.000789 0.000016 -0.006544 0.530497 0.003711 -0.031156 47 H 0.004820 0.000000 -0.035252 0.003711 0.504801 -0.004122 48 H -0.000247 0.000000 0.003729 -0.031156 -0.004122 0.504861 Mulliken charges: 1 1 S -0.145768 2 F -0.119000 3 F -0.178813 4 O -0.182603 5 N 0.188203 6 N 0.328560 7 N -0.165746 8 N -0.205930 9 N -0.239973 10 C 1.026907 11 C 0.024161 12 C -1.155292 13 C 0.800351 14 C -0.890302 15 C 0.253271 16 C -1.299987 17 C 0.035796 18 C -0.130275 19 C 0.285072 20 C -0.176360 21 C -0.012610 22 C -0.133795 23 C -0.804322 24 C 1.068398 25 C -0.090003 26 C -0.491277 27 C -0.208527 28 C -0.729052 29 C -0.734733 30 C 2.055090 31 C -1.832010 32 H 0.252765 33 H 0.324598 34 H 0.253633 35 H 0.192514 36 H 0.146904 37 H 0.171652 38 H 0.330758 39 H 0.215496 40 H 0.264778 41 H 0.243485 42 H 0.199510 43 H 0.342174 44 H 0.202077 45 H 0.098703 46 H 0.142501 47 H 0.238700 48 H 0.240325 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.145768 2 F -0.119000 3 F -0.178813 4 O 0.148155 5 N 0.188203 6 N 0.328560 7 N -0.165746 8 N -0.205930 9 N -0.239973 10 C 1.026907 11 C 0.276925 12 C -0.577062 13 C 0.800351 14 C -0.379232 15 C 0.253271 16 C -1.299987 17 C 0.251292 18 C -0.130275 19 C 0.549850 20 C 0.067125 21 C 0.186900 22 C 0.208379 23 C -0.804322 24 C 1.068398 25 C 0.112074 26 C -0.392574 27 C -0.066026 28 C -0.490352 29 C -0.494408 30 C 2.055090 31 C -1.832010 Electronic spatial extent (au): = 17696.0525 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2200 Y= -3.6040 Z= 5.4043 Tot= 8.3333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.0218 YY= -196.6949 ZZ= -171.0939 XY= -4.9901 XZ= 27.0810 YZ= -6.0963 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0849 YY= 15.2419 ZZ= 40.8430 XY= -4.9901 XZ= 27.0810 YZ= -6.0963 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -638.8744 YYY= 2.2565 ZZZ= -37.1814 XYY= 18.0460 XXY= -134.2013 XXZ= 240.4625 XZZ= -22.8107 YZZ= 14.1937 YYZ= -40.7870 XYZ= 33.3489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27856.3329 YYYY= -3218.2112 ZZZZ= -1998.7634 XXXY= -757.1556 XXXZ= 1721.1444 YYYX= 401.2378 YYYZ= -37.4496 ZZZX= 61.6818 ZZZY= 106.1506 XXYY= -4134.6598 XXZZ= -3556.6682 YYZZ= -870.3071 XXYZ= 61.4096 YYXZ= 79.3644 ZZXY= -46.8366 N-N= 3.073204205558D+03 E-N=-1.035427773580D+04 KE= 1.789685596057D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\24-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S,0.7495128435,-1. 7343060664,2.5346433171\F,-3.5766946753,-1.1586589258,1.743896742\F,-7 .0628659618,-1.1840129009,-1.3963245985\O,-0.9221902653,0.3143787642,- 1.3031036561\N,-2.139567364,2.0730469319,0.7359354924\N,1.5609745775,- 1.0123885111,0.2071480923\N,-1.8292557157,2.8132697389,-0.3632498322\N ,-3.454879264,3.8257351027,0.826450931\N,8.7185410913,0.9017733898,-1. 6199673416\C,-1.5883100361,-0.1989921877,-0.1609814568\C,-0.8877802029 ,-1.5557627221,0.2152130698\C,-1.4472824684,0.8169228978,1.0062511648\ C,-3.0752772342,-0.4634284522,-0.4811229648\C,-0.8093726648,-2.5087924 611,-0.9907856722\C,0.4830754918,-1.3785915909,0.8285666149\C,-3.99134 46438,-0.927581975,0.4638182474\C,-3.5794350754,-0.2550489973,-1.76953 31143\C,2.6666821439,-0.972519323,1.0369490632\C,-5.3264753553,-1.1774 564001,0.1930011417\C,-4.9130212781,-0.4904476568,-2.0958850751\C,-3.1 105688001,2.695959902,1.4287208976\C,2.4125890655,-1.3340642406,2.3367 069204\C,-5.7601558907,-0.9481325899,-1.1019686576\C,3.9714105988,-0.5 696767673,0.4814401703\C,-2.6473405853,3.8496284643,-0.2650232965\C,5. 1196036665,-0.4830144412,1.287471859\C,4.0875423018,-0.2618780487,-0.8 840469607\C,6.3410740558,-0.1061510795,0.7528113776\C,5.3053609385,0.1 164538593,-1.4302092116\C,6.4436125181,0.1969839732,-0.6145940828\C,7. 7003362244,0.5864064145,-1.1703673872\H,-1.5150191644,-2.0211801994,0. 9774187128\H,-0.3893783844,1.0375786816,1.1505154766\H,-1.8543071153,0 .4171458042,1.9322686437\H,-0.1735844464,-2.092783191,-1.7710947284\H, -1.8026739919,-2.6901187635,-1.4050654497\H,-0.3915411393,-3.467090251 1,-0.6754278976\H,-1.0938561648,1.2723859995,-1.3518572502\H,-2.899828 5112,0.0934842162,-2.5349018954\H,-5.9951631542,-1.5353397684,0.964311 8364\H,-5.28598656,-0.3248138844,-3.0982388254\H,-3.5232538567,2.30355 79686,2.3451362611\H,3.091569227,-1.3948686048,3.1718900396\H,-2.65568 60402,4.6404886429,-0.9993693314\H,5.0655841807,-0.7096730975,2.344732 5729\H,3.2102003217,-0.3235217809,-1.5133197947\H,7.2165091829,-0.0440 489344,1.3869102141\H,5.3795185802,0.3499590611,-2.4849923777\\Version =ES64L-G16RevA.03\HF=-1795.8225874\RMSD=4.004e-09\RMSF=9.558e-07\Dipol e=-2.0537182,-1.4179266,2.1262159\Quadrupole=-41.6977569,11.332003,30. 3657539,-3.7100536,20.1340726,-4.5324176\PG=C01 [X(C22H17F2N5O1S1)]\\@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 2 days 21 hours 38 minutes 22.0 seconds. Elapsed time: 0 days 17 hours 25 minutes 42.1 seconds. File lengths (MBytes): RWF= 576 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 24 01:02:30 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-18923.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7495128435,-1.7343060664,2.5346433171 F,0,-3.5766946753,-1.1586589258,1.743896742 F,0,-7.0628659618,-1.1840129009,-1.3963245985 O,0,-0.9221902653,0.3143787642,-1.3031036561 N,0,-2.139567364,2.0730469319,0.7359354924 N,0,1.5609745775,-1.0123885111,0.2071480923 N,0,-1.8292557157,2.8132697389,-0.3632498322 N,0,-3.454879264,3.8257351027,0.826450931 N,0,8.7185410913,0.9017733898,-1.6199673416 C,0,-1.5883100361,-0.1989921877,-0.1609814568 C,0,-0.8877802029,-1.5557627221,0.2152130698 C,0,-1.4472824684,0.8169228978,1.0062511648 C,0,-3.0752772342,-0.4634284522,-0.4811229648 C,0,-0.8093726648,-2.5087924611,-0.9907856722 C,0,0.4830754918,-1.3785915909,0.8285666149 C,0,-3.9913446438,-0.927581975,0.4638182474 C,0,-3.5794350754,-0.2550489973,-1.7695331143 C,0,2.6666821439,-0.972519323,1.0369490632 C,0,-5.3264753553,-1.1774564001,0.1930011417 C,0,-4.9130212781,-0.4904476568,-2.0958850751 C,0,-3.1105688001,2.695959902,1.4287208976 C,0,2.4125890655,-1.3340642406,2.3367069204 C,0,-5.7601558907,-0.9481325899,-1.1019686576 C,0,3.9714105988,-0.5696767673,0.4814401703 C,0,-2.6473405853,3.8496284643,-0.2650232965 C,0,5.1196036665,-0.4830144412,1.287471859 C,0,4.0875423018,-0.2618780487,-0.8840469607 C,0,6.3410740558,-0.1061510795,0.7528113776 C,0,5.3053609385,0.1164538593,-1.4302092116 C,0,6.4436125181,0.1969839732,-0.6145940828 C,0,7.7003362244,0.5864064145,-1.1703673872 H,0,-1.5150191644,-2.0211801994,0.9774187128 H,0,-0.3893783844,1.0375786816,1.1505154766 H,0,-1.8543071153,0.4171458042,1.9322686437 H,0,-0.1735844464,-2.092783191,-1.7710947284 H,0,-1.8026739919,-2.6901187635,-1.4050654497 H,0,-0.3915411393,-3.4670902511,-0.6754278976 H,0,-1.0938561648,1.2723859995,-1.3518572502 H,0,-2.8998285112,0.0934842162,-2.5349018954 H,0,-5.9951631542,-1.5353397684,0.9643118364 H,0,-5.28598656,-0.3248138844,-3.0982388254 H,0,-3.5232538567,2.3035579686,2.3451362611 H,0,3.091569227,-1.3948686048,3.1718900396 H,0,-2.6556860402,4.6404886429,-0.9993693314 H,0,5.0655841807,-0.7096730975,2.3447325729 H,0,3.2102003217,-0.3235217809,-1.5133197947 H,0,7.2165091829,-0.0440489344,1.3869102141 H,0,5.3795185802,0.3499590611,-2.4849923777 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.763 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.722 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3653 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3562 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4183 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9745 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.361 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4595 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3457 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.297 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.383 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.324 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3258 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3579 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1569 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5726 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5439 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5391 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5122 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0913 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0903 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0877 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3991 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0891 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.092 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.385 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.393 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0813 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3728 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4742 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3848 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) 1.4055 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4046 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) 1.0826 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3873 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0814 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4044 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0827 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4026 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0829 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4282 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3024 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.2632 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.631 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.18 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.1888 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.6506 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.9981 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 103.0434 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1993 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0035 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.3256 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1176 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3218 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.8042 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.6832 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.5632 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.1996 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.1316 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.208 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.7206 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.366 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.0937 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.2487 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6503 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4248 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.9564 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.2844 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8305 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8827 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.77 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7287 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.6707 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8322 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.5877 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.1841 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2676 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.3882 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.3091 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4587 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4595 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0818 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.381 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.2521 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.3648 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3614 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2996 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.3383 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0561 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0746 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.8693 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.274 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.4032 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.3227 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3646 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0193 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6154 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4139 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.4049 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1794 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.3582 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3176 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3243 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5847 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.9608 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.4545 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.4127 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8628 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.7242 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0394 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4216 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.539 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 121.0036 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.0865 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 119.9099 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9203 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1578 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.922 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9419 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1598 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8983 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6402 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1319 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2278 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9686 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0002 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5651 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.5423 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2676 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.8291 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -158.8295 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -39.6592 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 82.2222 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 179.9565 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1735 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.7794 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.1039 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.4449 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.3813 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.7354 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.3943 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.0353 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7375 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.8183 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 0.1161 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.6977 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.5323 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.4943 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.8047 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3322 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8607 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.2223 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9112 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3547 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8423 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.5297 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.7441 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.2838 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.9803 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.7064 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.2656 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.0642 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.662 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.6899 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.5577 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -54.0018 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.0509 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.106 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.3344 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.7147 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.0334 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.593 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.3579 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.7305 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.8608 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.6221 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.7866 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.9195 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.6718 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6559 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1852 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5017 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.4972 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.6617 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.3452 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8028 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.3561 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9604 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.0178 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.2883 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.883 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.8108 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.6498 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.044 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.4206 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.6207 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8562 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1851 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.6246 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.149 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.174 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3015 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9545 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0786 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0857 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8812 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0685 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9366 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4014 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4667 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.0543 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.4578 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.7306 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2185 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 178.522 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -1.4907 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -1.8161 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 178.1712 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9919 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.034 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0252 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9993 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9846 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0416 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1459 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.828 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.8479 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.2325 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.1396 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.78 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.8436 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1174 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.1441 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8949 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0479 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) 179.9986 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.8732 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0775 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.057 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.9491 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9824 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0115 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0423 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) 179.9771 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9086 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.0262 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0378 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9725 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9561 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) 0.0214 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 0.749513 -1.734306 2.534643 2 9 0 -3.576695 -1.158659 1.743897 3 9 0 -7.062866 -1.184013 -1.396325 4 8 0 -0.922190 0.314379 -1.303104 5 7 0 -2.139567 2.073047 0.735935 6 7 0 1.560975 -1.012389 0.207148 7 7 0 -1.829256 2.813270 -0.363250 8 7 0 -3.454879 3.825735 0.826451 9 7 0 8.718541 0.901773 -1.619967 10 6 0 -1.588310 -0.198992 -0.160981 11 6 0 -0.887780 -1.555763 0.215213 12 6 0 -1.447282 0.816923 1.006251 13 6 0 -3.075277 -0.463428 -0.481123 14 6 0 -0.809373 -2.508792 -0.990786 15 6 0 0.483075 -1.378592 0.828567 16 6 0 -3.991345 -0.927582 0.463818 17 6 0 -3.579435 -0.255049 -1.769533 18 6 0 2.666682 -0.972519 1.036949 19 6 0 -5.326475 -1.177456 0.193001 20 6 0 -4.913021 -0.490448 -2.095885 21 6 0 -3.110569 2.695960 1.428721 22 6 0 2.412589 -1.334064 2.336707 23 6 0 -5.760156 -0.948133 -1.101969 24 6 0 3.971411 -0.569677 0.481440 25 6 0 -2.647341 3.849628 -0.265023 26 6 0 5.119604 -0.483014 1.287472 27 6 0 4.087542 -0.261878 -0.884047 28 6 0 6.341074 -0.106151 0.752811 29 6 0 5.305361 0.116454 -1.430209 30 6 0 6.443613 0.196984 -0.614594 31 6 0 7.700336 0.586406 -1.170367 32 1 0 -1.515019 -2.021180 0.977419 33 1 0 -0.389378 1.037579 1.150515 34 1 0 -1.854307 0.417146 1.932269 35 1 0 -0.173584 -2.092783 -1.771095 36 1 0 -1.802674 -2.690119 -1.405065 37 1 0 -0.391541 -3.467090 -0.675428 38 1 0 -1.093856 1.272386 -1.351857 39 1 0 -2.899829 0.093484 -2.534902 40 1 0 -5.995163 -1.535340 0.964312 41 1 0 -5.285987 -0.324814 -3.098239 42 1 0 -3.523254 2.303558 2.345136 43 1 0 3.091569 -1.394869 3.171890 44 1 0 -2.655686 4.640489 -0.999369 45 1 0 5.065584 -0.709673 2.344733 46 1 0 3.210200 -0.323522 -1.513320 47 1 0 7.216509 -0.044049 1.386910 48 1 0 5.379519 0.349959 -2.484992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435394 0.000000 3 F 8.762910 4.692017 0.000000 4 O 4.660472 4.301214 6.321532 0.000000 5 N 5.106669 3.677668 6.276451 2.955098 0.000000 6 N 2.568437 5.364572 8.773324 3.194883 4.847013 7 N 5.977314 4.823881 6.666047 2.819672 1.361041 8 N 7.176970 5.069589 6.561698 4.824846 2.193206 9 N 9.365635 12.912544 15.920218 9.663805 11.172318 10 C 3.884456 2.916024 5.697991 1.418347 2.504098 11 C 2.844708 3.118465 6.392725 2.409128 3.873807 12 C 3.697386 2.996905 6.427355 2.421031 1.459512 13 C 5.033785 2.384424 4.154239 2.432369 2.964876 14 C 3.931743 4.118182 6.405129 2.842634 5.073878 15 C 1.763014 4.167485 7.869513 3.063485 4.335971 16 C 5.235919 1.365259 3.600018 3.752891 3.536510 17 C 6.281236 3.627769 3.624438 2.757309 3.710879 18 C 2.549303 6.286030 10.031433 4.473473 5.697905 19 C 6.535366 2.338239 2.353944 4.884837 4.584423 20 C 7.419789 4.120218 2.364794 4.147648 4.720462 21 C 5.979176 3.895471 6.217373 4.233650 1.345666 22 C 1.721974 6.021105 10.185396 5.204454 5.907030 23 C 7.497920 3.593157 1.356222 5.004029 5.061035 24 C 3.994074 7.675584 11.209758 5.283321 6.662793 25 C 7.110350 5.475619 6.790748 4.068384 2.101427 26 C 4.713689 8.734439 12.494268 6.621948 7.715776 27 C 4.999793 8.151738 11.200195 5.060148 6.844933 28 C 6.090269 10.022582 13.617863 7.560333 8.756167 29 C 6.316733 9.517971 12.436454 6.231992 7.996712 30 C 6.787514 10.383005 13.599383 7.398843 8.889011 31 C 8.211380 11.777505 14.870695 8.627838 10.132512 32 H 2.763214 2.362612 6.092135 3.317690 4.148623 33 H 3.300944 3.915935 7.480461 2.612882 2.075387 34 H 3.430959 2.342064 6.385321 3.368536 2.062667 35 H 4.418144 4.980855 6.959060 2.563953 5.244467 36 H 4.790464 3.925364 5.471567 3.132515 5.233080 37 H 3.822186 4.618137 7.087927 3.869764 5.978349 38 H 5.248151 4.653833 6.454839 0.974487 2.468491 39 H 6.508364 4.509338 4.501026 2.340336 3.898082 40 H 6.927928 2.568780 2.614579 5.856423 5.285663 41 H 8.375159 5.202235 2.606153 4.761701 5.509136 42 H 5.881904 3.514440 6.220172 4.902246 2.134772 43 H 2.450822 6.823540 11.136678 6.249589 6.732392 44 H 8.045038 6.481040 7.314754 4.670384 3.141563 45 H 4.440091 8.674767 12.701174 7.085819 7.889611 46 H 4.942803 7.574223 10.309705 4.186617 6.278750 47 H 6.782057 10.856475 14.592685 8.579223 9.614678 48 H 7.139878 10.018642 12.583767 6.411682 8.359430 6 7 8 9 10 6 N 0.000000 7 N 5.143411 0.000000 8 N 6.996411 2.254579 0.000000 9 N 7.631063 10.793015 12.756437 0.000000 10 C 3.273397 3.028645 4.545056 10.467641 0.000000 11 C 2.508330 4.506600 5.993674 10.084085 1.572606 12 C 3.610340 2.450885 3.621564 10.499914 1.553835 13 C 4.719100 3.507594 4.500086 11.927066 1.543855 14 C 3.048412 5.455118 7.101218 10.139476 2.574975 15 C 1.296970 4.933458 6.526294 8.889222 2.580949 16 C 5.558896 4.399164 4.797220 13.008839 2.587623 17 C 5.559194 3.802018 4.838124 12.353171 2.560305 18 C 1.383021 6.042037 7.780814 6.870020 4.487576 19 C 6.889442 5.335340 5.379224 14.313369 3.880280 20 C 6.891227 4.840060 5.412546 13.710736 3.857785 21 C 6.088301 2.206056 1.325772 12.346718 3.636643 22 C 2.315976 6.517929 7.958115 7.772983 4.851188 23 C 7.437531 5.490522 5.641180 14.605586 4.341770 24 C 2.466056 6.767980 8.636461 5.395955 5.608975 25 C 6.447641 1.323990 1.357942 11.819856 4.186132 26 C 3.756485 7.866195 9.607269 4.829409 6.868391 27 C 2.852633 6.688517 8.747714 4.831337 5.722069 28 C 4.895750 8.747737 10.555845 3.506899 7.982404 29 C 4.239770 7.701557 9.777172 3.507497 7.016633 30 C 5.096861 8.680350 10.640704 2.585112 8.054461 31 C 6.491953 9.819546 11.786406 1.156865 9.376282 32 H 3.327569 5.026733 6.162164 10.955174 2.149813 33 H 2.982647 2.741863 4.156456 9.520936 2.164848 34 H 4.084576 3.318349 3.924684 11.164155 2.198198 35 H 2.844186 5.365876 7.248655 9.384035 2.860132 36 H 4.090005 5.601194 7.082782 11.119525 2.792742 37 H 3.258346 6.450380 8.051396 10.147548 3.518149 38 H 3.833904 1.972937 4.103541 9.823053 1.956431 39 H 5.351687 3.641350 5.053362 11.682335 2.727842 40 H 7.611964 6.166653 5.934069 15.136417 4.740513 41 H 7.634083 5.410797 5.998600 14.135650 4.723994 42 H 6.435517 3.234933 2.151303 12.944056 4.035764 43 H 3.358378 7.377002 8.695503 7.739462 5.868511 44 H 7.154784 2.103893 2.153173 11.989002 5.026207 45 H 4.116211 8.202628 9.771049 5.626695 7.128373 46 H 2.480825 6.046341 8.192322 5.643983 4.986986 47 H 5.857866 9.646408 11.365205 3.491703 8.941187 48 H 4.866712 7.907978 10.054514 3.493113 7.365664 11 12 13 14 15 11 C 0.000000 12 C 2.562893 0.000000 13 C 2.542287 2.549892 0.000000 14 C 1.539106 3.931344 3.094769 0.000000 15 C 1.512229 2.928846 3.900601 2.501563 0.000000 16 C 3.176244 3.132057 1.395540 3.839407 4.511861 17 C 3.588325 3.660625 1.399142 3.655004 4.951410 18 C 3.694540 4.486396 5.961025 4.307528 2.230797 19 C 4.454843 4.437010 2.456048 4.855721 5.847673 20 C 4.762209 4.831543 2.446526 4.704773 6.201538 21 C 4.948791 2.544756 3.691949 6.183766 5.465934 22 C 3.929672 4.614701 6.230156 4.778413 2.449386 23 C 5.083722 5.114772 2.798028 5.192136 6.549061 24 C 4.965378 5.617857 7.112920 5.365026 3.597683 25 C 5.704817 3.500512 4.339619 6.658406 6.191101 26 C 6.195901 6.700218 8.383578 6.666858 4.744475 27 C 5.257028 5.947380 7.176974 5.388858 4.143944 28 C 7.392342 7.846961 9.503574 7.742203 5.995081 29 C 6.622592 7.212849 8.454119 6.668956 5.530973 30 C 7.583536 8.079461 9.542705 7.750390 6.331915 31 C 8.959044 9.405835 10.848551 9.056912 7.742468 32 H 1.091329 2.839058 2.643547 2.146982 2.104153 33 H 2.801538 1.090258 3.482717 4.163930 2.588958 34 H 2.788337 1.087658 2.844405 4.265823 3.147410 35 H 2.178046 4.219283 3.569124 1.089116 2.774799 36 H 2.179242 4.270842 2.726048 1.091400 3.454543 37 H 2.166257 4.721801 4.032639 1.091956 2.718231 38 H 3.239846 2.427557 2.774394 3.809017 3.777386 39 H 3.785695 3.895256 2.135168 3.677791 4.992391 40 H 5.162066 5.120363 3.429870 5.626939 6.481556 41 H 5.642554 5.734636 3.428665 5.408437 7.057785 42 H 5.135820 2.883115 3.980532 6.453855 5.648795 43 H 4.960146 5.493923 7.227868 5.812576 3.506518 44 H 6.556999 4.483571 5.147291 7.383845 7.030114 45 H 6.379128 6.821984 8.620889 6.991254 4.872945 46 H 4.615159 5.416733 6.371203 4.604934 3.746307 47 H 8.326924 8.714784 10.468347 8.726006 6.887081 48 H 7.085331 7.681930 8.727008 6.979075 6.159766 16 17 18 19 20 16 C 0.000000 17 C 2.368508 0.000000 18 C 6.682800 6.885135 0.000000 19 C 1.385046 2.784695 8.040200 0.000000 20 C 2.755477 1.392972 8.215774 2.425268 0.000000 21 C 3.851864 4.376884 6.854769 4.630399 5.081818 22 C 6.684557 7.343694 1.372825 8.032006 8.603728 23 C 2.362373 2.383600 8.694088 1.384780 1.383829 24 C 7.970814 7.885502 1.474174 9.322193 9.251055 25 C 5.015904 4.469981 7.292947 5.714817 5.227009 26 C 9.158899 9.223368 2.513802 10.526190 10.587763 27 C 8.217561 7.717945 2.492806 9.519561 9.084654 28 C 10.369047 10.237231 3.785827 11.729995 11.615396 29 C 9.544951 8.899031 3.772977 10.832588 10.258011 30 C 10.550638 10.099490 4.284920 11.877553 11.473444 31 C 11.902022 11.326972 5.713158 13.216195 12.693029 32 H 2.755346 3.863519 4.311596 3.981756 4.830606 33 H 4.160237 4.513760 3.659631 5.495283 5.773848 34 H 2.920885 4.138991 4.813742 4.198066 5.138626 35 H 4.574694 3.870024 4.148158 5.589971 5.013505 36 H 3.374839 3.036327 5.374823 4.154412 3.871698 37 H 4.550337 4.655850 4.302075 5.509099 5.596596 38 H 4.065953 2.947136 4.988752 5.128682 4.271672 39 H 3.350568 1.081263 6.699293 3.865923 2.141648 40 H 2.152940 3.866367 8.680415 1.081732 3.409932 41 H 3.837666 2.163942 8.986893 3.400132 1.082243 42 H 3.768120 4.845630 7.124559 4.472220 5.427761 43 H 7.597347 8.379687 2.217404 8.932218 9.625014 44 H 5.910018 5.041106 7.998753 6.511785 5.711779 45 H 9.252745 9.584896 2.744835 10.622790 10.924272 46 H 7.492410 6.794813 2.687095 8.747318 8.145795 47 H 11.280457 11.249892 4.656765 12.650553 12.627535 48 H 9.906597 9.007817 4.638157 11.141048 10.334121 21 22 23 24 25 21 C 0.000000 22 C 6.897159 0.000000 23 C 5.167602 8.875088 0.000000 24 C 7.855963 2.540911 9.866803 0.000000 25 C 2.101024 7.696919 5.780018 7.993456 0.000000 26 C 8.823920 3.025410 11.148764 1.405541 9.028148 27 C 8.118528 3.785275 9.873986 1.404557 7.914943 28 C 9.881408 4.410158 12.271467 2.429774 9.872982 29 C 9.255010 4.966064 11.121454 2.429939 8.862263 30 C 10.084761 5.225269 12.267061 2.810844 9.803542 31 C 11.317294 6.629332 13.547854 4.239090 10.887731 32 H 5.000086 4.212588 4.847316 5.696821 6.106735 33 H 3.198829 3.857818 6.153209 4.695467 3.874244 34 H 2.650424 4.629979 5.130910 6.084218 4.151979 35 H 6.465041 4.913042 5.741754 4.957293 6.610596 36 H 6.225012 5.797257 4.334518 6.433913 6.691894 37 H 7.057177 4.635289 5.945512 5.363646 7.667557 38 H 3.718240 5.717888 5.173732 5.693075 3.199484 39 H 4.746325 7.347942 3.364482 7.533394 4.395989 40 H 5.142029 8.521401 2.160915 10.024882 6.458875 41 H 5.860962 9.477620 2.144401 9.928417 5.693464 42 H 1.078937 6.961796 5.240206 8.240075 3.157608 43 H 7.631516 1.078073 9.839638 2.948488 8.500130 44 H 3.143840 8.515404 6.393821 8.559032 1.079256 45 H 8.904319 2.725493 11.363682 2.165334 9.332056 46 H 7.597697 4.059567 9.001480 2.149209 7.299604 47 H 10.684472 5.063981 13.244083 3.409813 10.732434 48 H 9.638592 5.906555 11.300006 3.410018 9.033627 26 27 28 29 30 26 C 0.000000 27 C 2.414445 0.000000 28 C 1.385597 2.789617 0.000000 29 C 2.789204 1.387267 2.426486 0.000000 30 C 2.415213 2.415414 1.404351 1.402615 0.000000 31 C 3.720862 3.722075 2.454760 2.454441 1.428247 32 H 6.817647 6.160267 8.089251 7.542131 8.413951 33 H 5.716629 5.086340 6.838514 6.319705 7.107178 34 H 7.061266 6.610468 8.296338 7.915650 8.682767 35 H 6.321711 4.721892 7.263442 5.917413 7.097029 36 H 7.748483 6.392375 8.812148 7.642097 8.772767 37 H 6.567374 5.511723 7.659235 6.772457 7.755544 38 H 6.975283 5.423993 7.849088 6.503253 7.649410 39 H 8.902482 7.188529 9.810362 8.279252 9.539297 40 H 11.169148 10.329525 12.420550 11.668933 12.657687 41 H 11.293175 9.631700 12.250181 10.730968 12.001011 42 H 9.142353 8.656403 10.278481 9.847898 10.608303 43 H 2.914693 4.327384 4.251119 5.325813 5.301665 44 H 9.588277 8.337723 10.321939 9.166831 10.133608 45 H 1.082632 3.403249 2.127281 3.871713 3.388009 46 H 3.393478 1.081440 3.871043 2.142471 3.396114 47 H 2.144666 3.872355 1.082739 3.407992 2.159047 48 H 3.872065 2.146293 3.408225 1.082863 2.157333 31 32 33 34 35 31 C 0.000000 32 H 9.815053 0.000000 33 H 8.428140 3.263899 0.000000 34 H 10.047199 2.640509 1.772594 0.000000 35 H 8.338918 3.059232 4.287370 4.779066 0.000000 36 H 10.054745 2.491276 4.735412 4.560215 1.773336 37 H 9.063900 2.466731 4.860670 4.901740 1.771076 38 H 8.822773 4.055920 2.610228 3.477816 3.513833 39 H 10.698992 4.327343 4.558067 4.599292 3.577090 40 H 14.022317 4.506429 6.170851 4.679298 6.456312 41 H 13.160228 5.805931 6.624560 6.134569 5.569891 42 H 11.885973 4.960546 3.584829 2.552331 6.891405 43 H 6.634861 5.140878 4.703164 5.411261 5.965016 44 H 11.122591 7.041778 4.768555 5.203204 7.217571 45 H 4.580138 6.847915 5.851125 7.023158 6.804551 46 H 4.594225 5.604777 4.680340 6.170081 3.827105 47 H 2.677915 8.961937 7.686048 9.098891 8.293599 48 H 2.677749 8.071260 6.853460 8.476140 6.108485 36 37 38 39 40 36 H 0.000000 37 H 1.768432 0.000000 38 H 4.025754 4.838743 0.000000 39 H 3.198238 4.735698 2.459866 0.000000 40 H 4.952215 6.149877 6.104979 4.947591 0.000000 41 H 4.538168 6.300755 4.814027 2.487182 4.297979 42 H 6.477748 7.227158 4.542362 5.393316 4.770131 43 H 6.824940 5.588203 6.715380 8.407111 9.352103 44 H 7.391213 8.424021 3.729300 4.805488 7.290337 45 H 8.071934 6.819453 7.451982 9.375697 11.177093 46 H 5.544494 4.853517 4.593244 6.208863 9.609676 47 H 9.805227 8.593770 8.848504 10.850798 13.302286 48 H 7.873513 7.151889 6.636222 8.283469 12.034759 41 42 43 44 45 41 H 0.000000 42 H 6.296499 0.000000 43 H 10.518696 7.623501 0.000000 44 H 5.998163 4.171287 9.319650 0.000000 45 H 11.701670 9.102071 2.247313 9.971222 0.000000 46 H 8.642752 8.193207 4.807603 7.701569 4.298387 47 H 13.285623 11.035034 4.693186 11.184787 2.446826 48 H 10.704410 10.315331 6.346610 9.229314 4.954555 46 47 48 46 H 0.000000 47 H 4.953781 0.000000 48 H 2.470560 4.303650 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): 0.2702568 0.0615303 0.0587311 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 3073.2042055585 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.42D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-18923.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2472 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1296 577. Error on total polarization charges = 0.01976 SCF Done: E(RB3LYP) = -1795.82258742 A.U. after 2 cycles NFock= 2 Conv=0.30D-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 0.17839052D+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= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 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= 5.08D+02 1.17D+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= 1.13D+02 1.40D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.28D+00 1.38D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.46D-02 8.86D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.25D-05 4.95D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 1.02D-07 2.05D-05. 76 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.51D-10 1.15D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.43D-13 6.57D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 1.00D-13 1.84D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.49D-13 2.08D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 9.64D-14 1.78D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 2.05D-13 2.06D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 6.37D-14 1.18D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 1.12D-13 1.54D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.22D-13 2.16D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-13 1.71D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 7.36D-14 1.35D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 7.79D-14 1.72D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 8.67D-14 1.51D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 6.51D-14 1.46D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-13 1.66D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 9.45D-14 1.56D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 2.79D-14 8.80D-09. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 2.70D-14 8.96D-09. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 5.41D-14 1.13D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 2.13D-14 8.90D-09. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 7.34D-14 1.57D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 7.64D-14 1.56D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D-13 1.55D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 3.58D-14 9.97D-09. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 8.41D-14 1.32D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 6.68D-14 1.61D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 1.37D-13 1.82D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 4.55D-14 1.07D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 6.45D-14 1.36D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 7.55D-14 1.60D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-13 1.61D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 4.15D-14 1.03D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 9.51D-14 1.60D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 3.53D-14 1.04D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 4.89D-14 1.04D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-13 1.66D-08. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 2.02D-14 6.33D-09. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 1.29D-13 1.47D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 7.30D-14 1.16D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 6.76D-14 1.29D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 3.94D-14 1.04D-08. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 4.23D-14 1.16D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 7.64D-14 1.30D-08. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 8.82D-14 1.56D-08. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 2.20D-14 7.56D-09. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 7.84D-14 1.41D-08. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 5.24D-14 1.19D-08. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 8.41D-14 1.66D-08. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 7.92D-14 1.88D-08. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 3.70D-14 8.82D-09. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 1.53D-13 1.72D-08. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 3.03D-14 8.22D-09. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 9.25D-14 1.41D-08. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D-13 1.46D-08. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 9.97D-14 1.32D-08. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 4.37D-14 1.05D-08. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D-13 1.53D-08. 1 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-14 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 9.60D-15 Solved reduced A of dimension 1109 with 147 vectors. Isotropic polarizability for W= 0.000000 419.30 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 -- -88.89859 -24.71349 -24.70742 -19.13464 -14.42315 Alpha occ. eigenvalues -- -14.36218 -14.32953 -14.32700 -14.32618 -10.28636 Alpha occ. eigenvalues -- -10.28220 -10.27424 -10.25800 -10.25633 -10.23990 Alpha occ. eigenvalues -- -10.23986 -10.23112 -10.22856 -10.22754 -10.21923 Alpha occ. eigenvalues -- -10.21604 -10.21279 -10.20967 -10.20668 -10.20573 Alpha occ. eigenvalues -- -10.20389 -10.20217 -10.19925 -10.19705 -10.19493 Alpha occ. eigenvalues -- -10.16978 -7.98485 -5.94742 -5.94380 -5.94125 Alpha occ. eigenvalues -- -1.25083 -1.24558 -1.10544 -1.04897 -0.98664 Alpha occ. eigenvalues -- -0.92902 -0.92811 -0.89438 -0.89007 -0.86782 Alpha occ. eigenvalues -- -0.83634 -0.81789 -0.81080 -0.78580 -0.77959 Alpha occ. eigenvalues -- -0.77632 -0.75871 -0.74027 -0.68581 -0.66994 Alpha occ. eigenvalues -- -0.65393 -0.65159 -0.65119 -0.63928 -0.62126 Alpha occ. eigenvalues -- -0.61500 -0.60086 -0.58328 -0.57258 -0.56029 Alpha occ. eigenvalues -- -0.55501 -0.54869 -0.53681 -0.52865 -0.51409 Alpha occ. eigenvalues -- -0.51050 -0.50024 -0.49229 -0.48876 -0.48465 Alpha occ. eigenvalues -- -0.47817 -0.47098 -0.46591 -0.46135 -0.45437 Alpha occ. eigenvalues -- -0.45278 -0.44872 -0.44611 -0.44284 -0.43898 Alpha occ. eigenvalues -- -0.42706 -0.41600 -0.41443 -0.40868 -0.40260 Alpha occ. eigenvalues -- -0.39389 -0.38885 -0.38467 -0.38252 -0.37929 Alpha occ. eigenvalues -- -0.37697 -0.37533 -0.37200 -0.36577 -0.36152 Alpha occ. eigenvalues -- -0.35076 -0.34137 -0.31835 -0.30906 -0.30748 Alpha occ. eigenvalues -- -0.30494 -0.29652 -0.29091 -0.28699 -0.28279 Alpha occ. eigenvalues -- -0.27977 -0.26756 -0.24124 Alpha virt. eigenvalues -- -0.07984 -0.04855 -0.03856 -0.03260 -0.02680 Alpha virt. eigenvalues -- -0.02503 -0.01228 -0.01058 -0.00083 0.00221 Alpha virt. eigenvalues -- 0.00659 0.00725 0.01180 0.01377 0.01403 Alpha virt. eigenvalues -- 0.01651 0.02157 0.02372 0.02476 0.02571 Alpha virt. eigenvalues -- 0.03098 0.03220 0.03956 0.04378 0.04523 Alpha virt. eigenvalues -- 0.04715 0.04979 0.05122 0.05210 0.05955 Alpha virt. eigenvalues -- 0.06293 0.06663 0.06833 0.07238 0.07480 Alpha virt. eigenvalues -- 0.07635 0.07799 0.08125 0.08523 0.08820 Alpha virt. eigenvalues -- 0.09005 0.09208 0.09534 0.09741 0.10367 Alpha virt. eigenvalues -- 0.10462 0.10590 0.10687 0.11043 0.11224 Alpha virt. eigenvalues -- 0.11369 0.11627 0.11820 0.11936 0.12176 Alpha virt. eigenvalues -- 0.12408 0.12491 0.12549 0.12731 0.12826 Alpha virt. eigenvalues -- 0.12929 0.13066 0.13239 0.13587 0.13731 Alpha virt. eigenvalues -- 0.13842 0.13993 0.14293 0.14502 0.14654 Alpha virt. eigenvalues -- 0.14889 0.15114 0.15394 0.15594 0.15655 Alpha virt. eigenvalues -- 0.15950 0.16287 0.16440 0.16649 0.16744 Alpha virt. eigenvalues -- 0.16774 0.17210 0.17310 0.17575 0.17714 Alpha virt. eigenvalues -- 0.17863 0.18107 0.18338 0.18564 0.19048 Alpha virt. eigenvalues -- 0.19153 0.19317 0.19572 0.19585 0.19750 Alpha virt. eigenvalues -- 0.20331 0.20454 0.20742 0.20865 0.21104 Alpha virt. eigenvalues -- 0.21479 0.21635 0.22162 0.22538 0.22541 Alpha virt. eigenvalues -- 0.22733 0.22897 0.23112 0.23354 0.23668 Alpha virt. eigenvalues -- 0.23911 0.24074 0.24181 0.24503 0.24653 Alpha virt. eigenvalues -- 0.24713 0.25211 0.25560 0.25757 0.25796 Alpha virt. eigenvalues -- 0.26085 0.26197 0.26326 0.26489 0.26821 Alpha virt. eigenvalues -- 0.27023 0.27153 0.27560 0.27652 0.27921 Alpha virt. eigenvalues -- 0.28038 0.28195 0.28364 0.28806 0.29165 Alpha virt. eigenvalues -- 0.29310 0.29589 0.29716 0.30160 0.30440 Alpha virt. eigenvalues -- 0.30575 0.30871 0.30980 0.31374 0.31566 Alpha virt. eigenvalues -- 0.31854 0.32129 0.32456 0.32596 0.32923 Alpha virt. eigenvalues -- 0.33277 0.33606 0.33891 0.34456 0.34536 Alpha virt. eigenvalues -- 0.34974 0.35033 0.35151 0.35673 0.36140 Alpha virt. eigenvalues -- 0.36328 0.36415 0.36758 0.37133 0.37282 Alpha virt. eigenvalues -- 0.37981 0.38159 0.38761 0.39245 0.39308 Alpha virt. eigenvalues -- 0.40127 0.40272 0.40582 0.40835 0.41349 Alpha virt. eigenvalues -- 0.41499 0.41918 0.42343 0.42915 0.43098 Alpha virt. eigenvalues -- 0.43405 0.43816 0.44365 0.44669 0.44895 Alpha virt. eigenvalues -- 0.45040 0.45719 0.46530 0.46718 0.47227 Alpha virt. eigenvalues -- 0.47748 0.47982 0.48273 0.49881 0.50064 Alpha virt. eigenvalues -- 0.50269 0.51084 0.51839 0.52651 0.53776 Alpha virt. eigenvalues -- 0.54119 0.54759 0.55458 0.55539 0.56086 Alpha virt. eigenvalues -- 0.56514 0.57242 0.57466 0.57912 0.58197 Alpha virt. eigenvalues -- 0.58690 0.59118 0.59694 0.59921 0.60162 Alpha virt. eigenvalues -- 0.60770 0.61078 0.61723 0.62072 0.62252 Alpha virt. eigenvalues -- 0.63159 0.63451 0.63525 0.63866 0.63998 Alpha virt. eigenvalues -- 0.64412 0.64545 0.65367 0.65544 0.65825 Alpha virt. eigenvalues -- 0.66447 0.67114 0.67835 0.68195 0.68861 Alpha virt. eigenvalues -- 0.69022 0.69202 0.69829 0.70250 0.70538 Alpha virt. eigenvalues -- 0.70894 0.71447 0.71969 0.72155 0.72509 Alpha virt. eigenvalues -- 0.73087 0.73218 0.73973 0.74259 0.75150 Alpha virt. eigenvalues -- 0.75426 0.75811 0.76218 0.76565 0.77085 Alpha virt. eigenvalues -- 0.77475 0.77589 0.78344 0.78587 0.78722 Alpha virt. eigenvalues -- 0.79217 0.80045 0.80505 0.80838 0.81746 Alpha virt. eigenvalues -- 0.82374 0.82779 0.82917 0.83540 0.84419 Alpha virt. eigenvalues -- 0.84663 0.86510 0.86575 0.87188 0.87486 Alpha virt. eigenvalues -- 0.88082 0.88296 0.88719 0.89385 0.89512 Alpha virt. eigenvalues -- 0.89723 0.90037 0.90231 0.90895 0.91523 Alpha virt. eigenvalues -- 0.91918 0.91948 0.92744 0.93218 0.93602 Alpha virt. eigenvalues -- 0.94210 0.94449 0.95297 0.95515 0.96023 Alpha virt. eigenvalues -- 0.96515 0.97114 0.97425 0.97963 0.98267 Alpha virt. eigenvalues -- 0.98496 0.99488 0.99586 1.00600 1.01193 Alpha virt. eigenvalues -- 1.01412 1.02112 1.02522 1.03333 1.03422 Alpha virt. eigenvalues -- 1.03851 1.04808 1.05642 1.05890 1.06081 Alpha virt. eigenvalues -- 1.06334 1.06783 1.06959 1.07886 1.08492 Alpha virt. eigenvalues -- 1.09488 1.10214 1.10436 1.11763 1.12450 Alpha virt. eigenvalues -- 1.13256 1.13878 1.14520 1.15686 1.16656 Alpha virt. eigenvalues -- 1.17426 1.17642 1.18202 1.19088 1.20880 Alpha virt. eigenvalues -- 1.21379 1.23576 1.23865 1.25696 1.27380 Alpha virt. eigenvalues -- 1.27418 1.27998 1.29423 1.29853 1.30196 Alpha virt. eigenvalues -- 1.30810 1.31663 1.32389 1.33773 1.34484 Alpha virt. eigenvalues -- 1.35209 1.36655 1.37463 1.37837 1.39221 Alpha virt. eigenvalues -- 1.39880 1.41360 1.43369 1.44130 1.44284 Alpha virt. eigenvalues -- 1.45036 1.45649 1.46741 1.47593 1.48385 Alpha virt. eigenvalues -- 1.49321 1.49658 1.49977 1.50604 1.51029 Alpha virt. eigenvalues -- 1.51783 1.51877 1.51947 1.52514 1.52949 Alpha virt. eigenvalues -- 1.54070 1.54835 1.55065 1.55473 1.55920 Alpha virt. eigenvalues -- 1.56608 1.57404 1.58178 1.58919 1.59586 Alpha virt. eigenvalues -- 1.60012 1.60587 1.61237 1.61627 1.62093 Alpha virt. eigenvalues -- 1.62976 1.63550 1.64908 1.65346 1.66685 Alpha virt. eigenvalues -- 1.67230 1.67835 1.68079 1.68559 1.68640 Alpha virt. eigenvalues -- 1.69789 1.69841 1.70656 1.71783 1.72413 Alpha virt. eigenvalues -- 1.73217 1.73859 1.74121 1.74531 1.75557 Alpha virt. eigenvalues -- 1.75583 1.75982 1.76184 1.77622 1.78300 Alpha virt. eigenvalues -- 1.78970 1.79334 1.80455 1.81153 1.81680 Alpha virt. eigenvalues -- 1.83072 1.83522 1.84453 1.85854 1.87729 Alpha virt. eigenvalues -- 1.88103 1.89289 1.89396 1.89818 1.90788 Alpha virt. eigenvalues -- 1.91237 1.92101 1.93069 1.93479 1.94387 Alpha virt. eigenvalues -- 1.94883 1.95499 1.95702 1.96074 1.96715 Alpha virt. eigenvalues -- 1.97463 1.98276 1.98673 1.99277 1.99520 Alpha virt. eigenvalues -- 1.99847 2.01219 2.01602 2.03449 2.04678 Alpha virt. eigenvalues -- 2.05042 2.06232 2.07149 2.07966 2.08269 Alpha virt. eigenvalues -- 2.09067 2.09147 2.09763 2.10296 2.11722 Alpha virt. eigenvalues -- 2.12099 2.12519 2.13769 2.14368 2.15111 Alpha virt. eigenvalues -- 2.16428 2.17301 2.19598 2.21085 2.21208 Alpha virt. eigenvalues -- 2.22703 2.23569 2.24760 2.26994 2.28590 Alpha virt. eigenvalues -- 2.29161 2.31266 2.31663 2.32338 2.33347 Alpha virt. eigenvalues -- 2.34189 2.35161 2.35535 2.36155 2.38095 Alpha virt. eigenvalues -- 2.39570 2.41076 2.43399 2.43715 2.44499 Alpha virt. eigenvalues -- 2.45019 2.45600 2.46240 2.46831 2.47416 Alpha virt. eigenvalues -- 2.49383 2.51771 2.52773 2.55084 2.55668 Alpha virt. eigenvalues -- 2.58265 2.59288 2.59937 2.60308 2.60917 Alpha virt. eigenvalues -- 2.62076 2.62287 2.63030 2.63628 2.64205 Alpha virt. eigenvalues -- 2.65550 2.66467 2.67417 2.68613 2.69162 Alpha virt. eigenvalues -- 2.70044 2.71147 2.71295 2.71400 2.72418 Alpha virt. eigenvalues -- 2.72658 2.73552 2.74269 2.74781 2.75801 Alpha virt. eigenvalues -- 2.76328 2.76758 2.77782 2.78893 2.79397 Alpha virt. eigenvalues -- 2.79907 2.80324 2.81201 2.81606 2.82280 Alpha virt. eigenvalues -- 2.82577 2.84030 2.84769 2.85038 2.86041 Alpha virt. eigenvalues -- 2.86514 2.87126 2.88609 2.89766 2.90459 Alpha virt. eigenvalues -- 2.91116 2.91522 2.92556 2.93275 2.95102 Alpha virt. eigenvalues -- 2.95455 2.95901 2.97488 2.97827 2.98320 Alpha virt. eigenvalues -- 2.98783 3.01163 3.02758 3.03897 3.05447 Alpha virt. eigenvalues -- 3.06117 3.07517 3.08260 3.09109 3.10147 Alpha virt. eigenvalues -- 3.11696 3.13025 3.13910 3.14500 3.15383 Alpha virt. eigenvalues -- 3.17116 3.18763 3.19720 3.20348 3.20752 Alpha virt. eigenvalues -- 3.22768 3.25719 3.26231 3.27345 3.29770 Alpha virt. eigenvalues -- 3.33560 3.35475 3.37167 3.39381 3.42868 Alpha virt. eigenvalues -- 3.43420 3.47419 3.50164 3.51919 3.53672 Alpha virt. eigenvalues -- 3.54614 3.55907 3.57286 3.58003 3.61400 Alpha virt. eigenvalues -- 3.63585 3.67420 3.68808 3.71198 3.74207 Alpha virt. eigenvalues -- 3.77264 3.78008 3.78787 3.81370 3.82081 Alpha virt. eigenvalues -- 3.82770 3.84398 3.84581 3.89029 3.90922 Alpha virt. eigenvalues -- 3.91903 3.92578 3.93848 3.95192 3.96671 Alpha virt. eigenvalues -- 3.97422 3.99221 4.00286 4.01588 4.03227 Alpha virt. eigenvalues -- 4.05079 4.06211 4.07793 4.10168 4.11100 Alpha virt. eigenvalues -- 4.12403 4.15590 4.16641 4.19427 4.20566 Alpha virt. eigenvalues -- 4.23806 4.27898 4.33468 4.46998 4.47851 Alpha virt. eigenvalues -- 4.58933 4.61028 4.66244 4.80333 4.81336 Alpha virt. eigenvalues -- 4.82571 4.85722 4.87637 5.07460 5.09588 Alpha virt. eigenvalues -- 5.23599 5.42828 5.49872 5.71524 6.32199 Alpha virt. eigenvalues -- 6.38967 6.43104 6.51805 6.70637 6.80097 Alpha virt. eigenvalues -- 8.06768 17.31269 17.52211 17.54703 23.55555 Alpha virt. eigenvalues -- 23.58803 23.75789 23.77237 23.85947 23.86715 Alpha virt. eigenvalues -- 23.88852 23.89918 23.92450 23.93038 23.93951 Alpha virt. eigenvalues -- 23.94126 23.97386 24.00753 24.01008 24.05894 Alpha virt. eigenvalues -- 24.08390 24.08456 24.09624 24.16184 24.16866 Alpha virt. eigenvalues -- 24.45305 35.47934 35.52622 35.66023 35.67720 Alpha virt. eigenvalues -- 35.88305 50.00594 66.78728 66.82647 189.25731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.766803 -0.006769 0.000015 -0.002270 -0.056806 0.499948 2 F -0.006769 8.992896 -0.000816 0.000020 0.013348 -0.000557 3 F 0.000015 -0.000816 9.163546 -0.000002 -0.000021 0.000000 4 O -0.002270 0.000020 -0.000002 7.866415 0.031290 0.005167 5 N -0.056806 0.013348 -0.000021 0.031290 7.888128 -0.020059 6 N 0.499948 -0.000557 0.000000 0.005167 -0.020059 7.148216 7 N -0.013246 -0.003316 -0.000067 0.061723 0.221182 -0.006990 8 N -0.000136 0.000085 0.000029 -0.000493 0.042122 -0.000449 9 N 0.000045 -0.000000 0.000000 -0.000000 -0.000000 -0.000006 10 C -0.483588 -0.079155 0.002746 0.660198 -0.680719 -0.194183 11 C 0.106992 -0.051839 0.001453 -0.117659 -0.195782 -0.448794 12 C 0.567385 -0.112267 0.001040 -0.229206 -1.306038 0.137027 13 C -0.186802 -0.351002 0.000399 -0.387072 0.051520 -0.066472 14 C -0.009188 0.008930 -0.000254 -0.034884 -0.056474 0.214208 15 C -3.749966 -0.000535 -0.000029 -0.159229 0.047789 -0.765869 16 C -0.078211 0.699622 -0.027402 -0.030424 0.588068 -0.046396 17 C 0.068349 0.063770 -0.062047 0.129246 0.461352 0.011388 18 C 3.782227 0.003361 0.000000 -0.040442 -0.007729 0.753438 19 C -0.077831 -0.076961 -0.223530 0.065206 0.049677 -0.007720 20 C 0.026123 0.006179 -0.213870 0.127177 -0.049562 0.007622 21 C 0.010955 -0.003825 -0.000601 -0.015944 -0.058756 0.006108 22 C -4.197015 -0.001913 -0.000002 0.000582 0.001013 -0.559747 23 C -0.007988 0.054480 0.579248 0.009061 0.104545 -0.001739 24 C 0.276522 0.000339 -0.000000 -0.011541 -0.003148 -0.461457 25 C -0.002666 -0.000491 0.000094 0.004103 -0.190437 0.001764 26 C -0.667095 0.000095 -0.000000 -0.002378 -0.001282 -0.279373 27 C 0.933645 -0.000245 0.000000 0.004486 0.002649 0.624172 28 C -0.217313 0.000005 -0.000000 -0.000531 -0.000414 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-0.608956 0.018041 0.089916 -0.062615 0.204201 14 C -0.000655 -0.255518 -0.039291 0.010167 0.369391 0.500430 15 C 0.065331 0.276023 -0.052268 0.196837 -0.034744 -0.159011 16 C -0.000120 0.008987 0.041418 0.042705 0.011593 0.060395 17 C 0.000268 -0.065919 0.088628 -0.074118 0.010717 0.067369 18 C 0.285171 0.262172 -0.051576 -0.113585 0.041467 0.014708 19 C -0.000002 0.401369 -0.016073 -0.037376 -0.004245 -0.049901 20 C 0.000014 0.039559 0.008597 -0.005537 0.005396 -0.055580 21 C -0.000040 -0.002728 -0.023794 0.004212 0.000256 -0.001856 22 C -0.058593 -0.004637 0.048732 0.057612 -0.009984 0.002606 23 C 0.000000 -0.010846 0.013554 -0.000444 0.001266 0.047510 24 C -2.444793 0.025045 0.023208 0.001347 0.011276 0.000570 25 C 0.000012 -0.001965 -0.006149 -0.012377 -0.000214 0.001080 26 C -1.039443 0.023395 0.018439 -0.002966 0.006827 0.001319 27 C -0.291863 -0.043376 -0.031277 -0.009036 -0.000545 0.000619 28 C 0.971027 0.001267 0.005494 -0.000206 0.001540 -0.000070 29 C -0.721296 -0.009304 -0.014906 -0.001785 -0.012598 -0.000224 30 C -11.957006 -0.003502 0.003340 -0.000482 0.000799 0.000049 31 C 24.022091 -0.000461 0.000533 0.000007 -0.000570 -0.000012 32 H -0.000461 0.757709 -0.009609 -0.012002 0.007978 -0.029566 33 H 0.000533 -0.009609 0.611293 -0.044227 -0.001030 0.005386 34 H 0.000007 -0.012002 -0.044227 0.566889 -0.000553 -0.001531 35 H -0.000570 0.007978 -0.001030 -0.000553 0.483940 -0.032699 36 H -0.000012 -0.029566 0.005386 -0.001531 -0.032699 0.592532 37 H 0.000190 -0.011706 -0.002465 0.001220 -0.025766 -0.043834 38 H 0.000108 -0.007524 -0.001715 0.005611 0.004171 -0.004006 39 H -0.000002 -0.001206 0.002968 -0.003017 -0.003636 0.002028 40 H 0.000000 -0.002882 -0.000081 -0.000318 -0.000014 -0.001084 41 H 0.000000 0.001923 -0.000418 0.001122 0.000547 -0.003279 42 H -0.000003 0.001886 -0.001775 -0.018362 0.000049 -0.000365 43 H 0.000210 0.000479 -0.000304 0.001705 -0.000281 0.000370 44 H 0.000001 -0.000220 -0.000347 0.000403 -0.000026 0.000054 45 H 0.055007 -0.000135 -0.001370 -0.000057 0.000183 -0.000048 46 H 0.063891 -0.002204 -0.003002 -0.000829 -0.003976 -0.000582 47 H -0.144247 0.000052 0.000026 0.000005 -0.000040 0.000000 48 H -0.129133 0.000143 -0.000163 0.000052 0.000416 0.000045 37 38 39 40 41 42 1 S 0.011434 0.001107 -0.000339 0.001080 -0.000187 0.005530 2 F -0.000707 -0.000169 0.000877 -0.014496 0.000592 -0.000010 3 F -0.000000 -0.000087 0.000888 -0.017839 -0.023172 -0.000090 4 O -0.002428 0.192021 0.020956 -0.000144 -0.000164 0.000128 5 N -0.001342 -0.037400 0.003122 -0.001127 -0.002522 -0.115936 6 N -0.011294 -0.009649 0.002644 -0.000112 -0.000057 0.000409 7 N -0.002416 0.016122 -0.015953 -0.001736 -0.000597 0.000063 8 N 0.000019 0.005386 -0.000616 0.000233 0.000159 -0.057632 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.171515 0.099828 -0.057559 0.024344 0.044688 -0.019661 11 C 0.015772 -0.043715 0.046210 0.000155 0.008728 0.005000 12 C 0.021702 -0.120573 -0.002861 0.006496 0.024738 0.054704 13 C -0.036790 0.066120 -0.094124 0.050800 0.000501 -0.021157 14 C 0.426462 0.020491 0.003312 0.006251 -0.000121 -0.000609 15 C 0.149130 0.050482 0.020523 -0.008572 0.005410 -0.001443 16 C 0.002086 0.014144 0.050984 -0.276261 -0.010905 0.015354 17 C -0.027121 0.017401 0.350962 0.047983 0.001699 -0.006257 18 C -0.032067 -0.039911 0.004270 -0.000793 -0.000137 0.004041 19 C 0.016602 -0.023277 0.102750 0.770772 -0.084399 0.005831 20 C -0.000382 0.041031 -0.149872 -0.047449 0.551521 -0.000314 21 C 0.000665 0.003104 0.008192 -0.001163 -0.000164 0.443694 22 C -0.004064 0.004068 -0.000688 -0.000385 0.000100 -0.002474 23 C -0.005368 0.013750 0.023371 -0.289102 -0.226007 0.004976 24 C -0.004155 -0.008181 -0.001318 -0.000032 0.000027 -0.000367 25 C -0.000109 -0.011616 0.002456 0.000021 -0.002198 0.027196 26 C -0.002937 -0.001973 -0.000185 -0.000028 0.000001 -0.000131 27 C 0.005925 0.005022 0.001031 0.000063 -0.000021 0.000336 28 C -0.000251 -0.000277 -0.000072 -0.000002 0.000000 -0.000035 29 C 0.003751 0.000951 0.000993 0.000012 -0.000009 0.000070 30 C 0.000387 0.001329 -0.000040 0.000000 0.000001 -0.000016 31 C 0.000190 0.000108 -0.000002 0.000000 0.000000 -0.000003 32 H -0.011706 -0.007524 -0.001206 -0.002882 0.001923 0.001886 33 H -0.002465 -0.001715 0.002968 -0.000081 -0.000418 -0.001775 34 H 0.001220 0.005611 -0.003017 -0.000318 0.001122 -0.018362 35 H -0.025766 0.004171 -0.003636 -0.000014 0.000547 0.000049 36 H -0.043834 -0.004006 0.002028 -0.001084 -0.003279 -0.000365 37 H 0.557968 -0.001182 0.001266 0.000242 0.000183 -0.000044 38 H -0.001182 0.430087 -0.008445 -0.000006 0.000712 0.000649 39 H 0.001266 -0.008445 0.490020 0.002276 -0.018779 0.000687 40 H 0.000242 -0.000006 0.002276 0.490489 -0.002017 -0.000351 41 H 0.000183 0.000712 -0.018779 -0.002017 0.489465 -0.000322 42 H -0.000044 0.000649 0.000687 -0.000351 -0.000322 0.476965 43 H -0.000794 -0.000087 -0.000011 -0.000012 0.000001 -0.000046 44 H 0.000017 -0.001040 0.000048 0.000010 -0.000098 0.000291 45 H 0.000103 0.000072 0.000001 0.000000 -0.000000 0.000003 46 H 0.002074 -0.003773 0.000400 -0.000002 -0.000034 0.000032 47 H -0.000007 -0.000024 0.000001 0.000000 0.000000 0.000000 48 H -0.000104 0.000105 -0.000007 0.000000 0.000000 -0.000000 43 44 45 46 47 48 1 S -0.125971 -0.000044 0.036816 0.018673 -0.001435 -0.001055 2 F -0.000031 0.000025 -0.000000 -0.000021 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000276 -0.000995 0.000076 0.001543 -0.000002 -0.000084 5 N -0.001058 -0.000561 -0.000072 -0.001287 0.000000 -0.000021 6 N -0.006598 0.000097 0.003260 0.039258 -0.000281 -0.001850 7 N 0.000122 -0.065705 0.000046 -0.000660 -0.000002 0.000005 8 N 0.000004 -0.067833 -0.000001 -0.000016 -0.000000 -0.000000 9 N 0.000020 -0.000000 -0.000768 -0.001080 0.002087 0.002858 10 C -0.000941 0.019769 0.006170 0.020958 -0.000411 -0.001016 11 C -0.024924 0.001523 0.002922 -0.017350 -0.000116 0.002049 12 C -0.002910 -0.012544 -0.001747 -0.002523 0.000178 0.000093 13 C 0.004484 0.001844 0.000363 -0.007503 -0.000024 0.000127 14 C 0.004749 0.000559 -0.000773 0.000807 0.000046 0.000713 15 C 0.118107 -0.000327 -0.032038 -0.009122 0.001407 -0.002887 16 C 0.000243 -0.002523 -0.000079 -0.007106 0.000004 0.000137 17 C -0.001809 -0.003977 0.000173 0.007470 -0.000010 -0.000353 18 C -0.160067 0.000278 -0.000272 -0.033799 -0.008168 0.000877 19 C -0.000651 0.000217 0.000004 -0.000226 0.000001 0.000012 20 C -0.000158 -0.002427 -0.000004 0.001660 -0.000000 -0.000067 21 C -0.000837 0.026927 0.000013 -0.000086 0.000002 0.000012 22 C 0.559667 0.000006 -0.064561 0.011893 0.025520 0.002399 23 C 0.000069 -0.000130 -0.000002 -0.000017 -0.000000 -0.000003 24 C -0.031990 0.000122 -0.041943 -0.200981 0.065363 0.088658 25 C 0.000101 0.437826 -0.000002 0.000228 0.000001 -0.000005 26 C 0.013728 0.000013 0.382297 -0.028936 0.000690 0.031624 27 C -0.066470 -0.000093 0.015448 0.421617 0.010284 0.006702 28 C -0.024280 0.000007 0.096312 -0.042270 0.221746 0.058395 29 C -0.008196 -0.000067 -0.041671 0.196636 0.083144 0.228037 30 C -0.000649 -0.000006 -0.035100 -0.059568 0.031549 -0.000099 31 C 0.000210 0.000001 0.055007 0.063891 -0.144247 -0.129133 32 H 0.000479 -0.000220 -0.000135 -0.002204 0.000052 0.000143 33 H -0.000304 -0.000347 -0.001370 -0.003002 0.000026 -0.000163 34 H 0.001705 0.000403 -0.000057 -0.000829 0.000005 0.000052 35 H -0.000281 -0.000026 0.000183 -0.003976 -0.000040 0.000416 36 H 0.000370 0.000054 -0.000048 -0.000582 0.000000 0.000045 37 H -0.000794 0.000017 0.000103 0.002074 -0.000007 -0.000104 38 H -0.000087 -0.001040 0.000072 -0.003773 -0.000024 0.000105 39 H -0.000011 0.000048 0.000001 0.000400 0.000001 -0.000007 40 H -0.000012 0.000010 0.000000 -0.000002 0.000000 0.000000 41 H 0.000001 -0.000098 -0.000000 -0.000034 0.000000 0.000000 42 H -0.000046 0.000291 0.000003 0.000032 0.000000 -0.000000 43 H 0.431748 0.000002 -0.023993 0.000789 0.004820 -0.000247 44 H 0.000002 0.466830 -0.000001 0.000016 0.000000 0.000000 45 H -0.023993 -0.000001 0.584734 -0.006544 -0.035252 0.003729 46 H 0.000789 0.000016 -0.006544 0.530497 0.003711 -0.031156 47 H 0.004820 0.000000 -0.035252 0.003711 0.504801 -0.004122 48 H -0.000247 0.000000 0.003729 -0.031156 -0.004122 0.504861 Mulliken charges: 1 1 S -0.145768 2 F -0.119000 3 F -0.178813 4 O -0.182603 5 N 0.188203 6 N 0.328560 7 N -0.165746 8 N -0.205930 9 N -0.239973 10 C 1.026907 11 C 0.024161 12 C -1.155292 13 C 0.800351 14 C -0.890302 15 C 0.253271 16 C -1.299987 17 C 0.035796 18 C -0.130275 19 C 0.285072 20 C -0.176360 21 C -0.012610 22 C -0.133795 23 C -0.804322 24 C 1.068398 25 C -0.090003 26 C -0.491277 27 C -0.208527 28 C -0.729052 29 C -0.734733 30 C 2.055090 31 C -1.832010 32 H 0.252765 33 H 0.324598 34 H 0.253633 35 H 0.192514 36 H 0.146904 37 H 0.171652 38 H 0.330758 39 H 0.215496 40 H 0.264778 41 H 0.243485 42 H 0.199510 43 H 0.342174 44 H 0.202077 45 H 0.098703 46 H 0.142501 47 H 0.238700 48 H 0.240325 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.145768 2 F -0.119000 3 F -0.178813 4 O 0.148155 5 N 0.188203 6 N 0.328560 7 N -0.165746 8 N -0.205930 9 N -0.239973 10 C 1.026907 11 C 0.276925 12 C -0.577062 13 C 0.800351 14 C -0.379232 15 C 0.253271 16 C -1.299987 17 C 0.251292 18 C -0.130275 19 C 0.549850 20 C 0.067125 21 C 0.186900 22 C 0.208379 23 C -0.804322 24 C 1.068398 25 C 0.112074 26 C -0.392574 27 C -0.066026 28 C -0.490352 29 C -0.494408 30 C 2.055090 31 C -1.832010 APT charges: 1 1 S -0.196591 2 F -0.698706 3 F -0.767924 4 O -0.881606 5 N -0.360049 6 N -0.666340 7 N -0.440938 8 N -0.631958 9 N -0.677856 10 C 0.689086 11 C 0.074920 12 C 0.320100 13 C -0.237951 14 C 0.003895 15 C 0.477721 16 C 0.755103 17 C 0.027236 18 C 0.084445 19 C -0.267112 20 C -0.202358 21 C 0.414609 22 C -0.032270 23 C 0.877154 24 C 0.425259 25 C 0.333257 26 C -0.241537 27 C -0.264597 28 C 0.087815 29 C 0.116351 30 C -0.194910 31 C 0.588539 32 H 0.005374 33 H -0.015388 34 H 0.053238 35 H 0.026045 36 H -0.012414 37 H -0.013768 38 H 0.489335 39 H 0.114874 40 H 0.116042 41 H 0.085326 42 H 0.119835 43 H 0.121292 44 H 0.089197 45 H 0.065416 46 H 0.107202 47 H 0.068657 48 H 0.066951 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.196591 2 F -0.698706 3 F -0.767924 4 O -0.392271 5 N -0.360049 6 N -0.666340 7 N -0.440938 8 N -0.631958 9 N -0.677856 10 C 0.689086 11 C 0.080294 12 C 0.357949 13 C -0.237951 14 C 0.003758 15 C 0.477721 16 C 0.755103 17 C 0.142110 18 C 0.084445 19 C -0.151070 20 C -0.117032 21 C 0.534444 22 C 0.089022 23 C 0.877154 24 C 0.425259 25 C 0.422454 26 C -0.176121 27 C -0.157395 28 C 0.156472 29 C 0.183302 30 C -0.194910 31 C 0.588539 Electronic spatial extent (au): = 17696.0525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2200 Y= -3.6040 Z= 5.4043 Tot= 8.3333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.0218 YY= -196.6949 ZZ= -171.0939 XY= -4.9901 XZ= 27.0810 YZ= -6.0963 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0849 YY= 15.2419 ZZ= 40.8430 XY= -4.9901 XZ= 27.0810 YZ= -6.0963 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -638.8744 YYY= 2.2565 ZZZ= -37.1814 XYY= 18.0460 XXY= -134.2013 XXZ= 240.4625 XZZ= -22.8107 YZZ= 14.1937 YYZ= -40.7870 XYZ= 33.3489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27856.3331 YYYY= -3218.2112 ZZZZ= -1998.7634 XXXY= -757.1555 XXXZ= 1721.1442 YYYX= 401.2378 YYYZ= -37.4496 ZZZX= 61.6818 ZZZY= 106.1506 XXYY= -4134.6599 XXZZ= -3556.6682 YYZZ= -870.3071 XXYZ= 61.4096 YYXZ= 79.3644 ZZXY= -46.8366 N-N= 3.073204205558D+03 E-N=-1.035427773385D+04 KE= 1.789685595509D+03 Exact polarizability: 547.036 46.475 301.835 -42.747 -47.610 409.027 Approx polarizability: 608.093 56.632 349.185 -58.202 -71.486 536.084 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 --- -4.4447 -0.0016 0.0013 0.0017 2.3808 4.6364 Low frequencies --- 6.7803 13.2520 23.8827 Diagonal vibrational polarizability: 66.3290137 338.4056426 189.1893381 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 -- 1.2294 13.1626 23.7561 Red. masses -- 3.7849 9.1633 7.8900 Frc consts -- 0.0000 0.0009 0.0026 IR Inten -- 0.0143 0.7609 0.5824 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.02 0.18 0.05 -0.03 0.02 -0.10 2 9 -0.00 -0.02 -0.01 -0.04 -0.05 -0.04 0.11 0.01 0.02 3 9 0.00 0.00 -0.02 0.07 -0.11 -0.16 -0.06 -0.06 0.22 4 8 -0.00 0.03 0.01 0.01 0.10 0.08 -0.07 0.05 -0.12 5 7 -0.01 -0.00 0.03 -0.11 0.01 0.09 -0.03 0.02 -0.05 6 7 0.00 0.01 -0.01 0.03 0.05 0.02 0.03 0.06 -0.07 7 7 -0.02 0.01 0.04 -0.12 0.05 0.11 -0.13 0.02 -0.08 8 7 -0.02 -0.01 0.05 -0.18 -0.04 0.10 -0.09 -0.03 0.03 9 7 0.02 -0.05 -0.01 0.07 -0.25 -0.12 0.16 -0.13 0.18 10 6 -0.00 0.01 0.00 -0.01 0.06 0.05 -0.01 0.04 -0.09 11 6 0.00 0.01 -0.01 0.02 0.07 0.04 0.02 0.04 -0.13 12 6 -0.01 -0.00 0.01 -0.07 0.03 0.08 0.03 0.04 -0.09 13 6 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.02 0.01 -0.01 14 6 0.01 0.02 -0.02 0.04 0.08 0.03 0.05 0.09 -0.16 15 6 0.00 0.01 -0.01 0.02 0.09 0.04 0.01 0.05 -0.11 16 6 0.00 -0.01 -0.01 -0.00 -0.04 -0.05 0.04 -0.00 0.04 17 6 0.00 0.02 -0.00 0.05 0.03 -0.02 -0.10 -0.00 0.02 18 6 0.00 0.01 -0.01 0.03 0.07 0.01 0.01 0.04 -0.05 19 6 0.00 -0.01 -0.01 0.01 -0.08 -0.10 0.03 -0.03 0.12 20 6 0.00 0.02 -0.01 0.07 -0.01 -0.07 -0.11 -0.03 0.09 21 6 -0.02 -0.02 0.04 -0.15 -0.04 0.09 -0.01 -0.02 0.01 22 6 0.00 0.00 -0.01 0.02 0.14 0.03 -0.03 0.02 -0.06 23 6 0.00 0.01 -0.01 0.05 -0.07 -0.11 -0.05 -0.04 0.14 24 6 0.00 0.01 -0.01 0.04 0.01 -0.01 0.03 0.02 -0.00 25 6 -0.02 0.01 0.05 -0.16 0.01 0.12 -0.16 -0.01 -0.03 26 6 -0.05 0.24 0.04 0.07 -0.10 -0.05 0.01 -0.03 0.04 27 6 0.06 -0.22 -0.05 0.01 0.05 -0.01 0.08 0.04 0.01 28 6 -0.04 0.22 0.04 0.07 -0.16 -0.07 0.04 -0.07 0.08 29 6 0.06 -0.23 -0.05 0.02 -0.02 -0.03 0.12 0.01 0.05 30 6 0.01 -0.02 -0.01 0.05 -0.12 -0.06 0.09 -0.05 0.09 31 6 0.02 -0.04 -0.01 0.06 -0.19 -0.09 0.13 -0.09 0.14 32 1 0.00 -0.00 -0.02 0.03 0.05 0.03 0.03 0.00 -0.15 33 1 -0.01 -0.00 0.02 -0.08 0.07 0.11 0.03 0.07 -0.16 34 1 -0.01 -0.02 0.01 -0.08 -0.00 0.06 0.09 0.02 -0.07 35 1 0.00 0.03 -0.02 0.03 0.10 0.03 0.06 0.12 -0.14 36 1 0.01 0.02 -0.03 0.05 0.05 0.03 0.06 0.09 -0.19 37 1 0.01 0.02 -0.04 0.08 0.09 0.02 0.05 0.08 -0.19 38 1 -0.01 0.03 0.02 -0.02 0.10 0.09 -0.11 0.05 -0.12 39 1 0.00 0.03 0.00 0.06 0.07 0.01 -0.15 0.01 -0.02 40 1 0.00 -0.02 -0.02 0.00 -0.12 -0.13 0.08 -0.04 0.16 41 1 0.00 0.03 -0.00 0.10 -0.01 -0.08 -0.17 -0.04 0.11 42 1 -0.01 -0.03 0.03 -0.15 -0.08 0.07 0.07 -0.03 0.04 43 1 0.01 -0.02 -0.02 0.02 0.19 0.04 -0.05 0.01 -0.04 44 1 -0.03 0.01 0.06 -0.18 0.03 0.14 -0.24 -0.01 -0.03 45 1 -0.10 0.44 0.08 0.09 -0.14 -0.05 -0.03 -0.05 0.03 46 1 0.09 -0.38 -0.09 -0.01 0.13 0.02 0.10 0.08 -0.02 47 1 -0.08 0.39 0.08 0.10 -0.24 -0.10 0.02 -0.11 0.11 48 1 0.10 -0.42 -0.09 0.00 0.01 -0.03 0.16 0.02 0.06 4 5 6 A A A Frequencies -- 36.1592 41.3612 48.3014 Red. masses -- 9.8846 7.0227 7.5724 Frc consts -- 0.0076 0.0071 0.0104 IR Inten -- 0.1875 2.1085 0.2254 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.04 0.04 -0.12 -0.01 -0.08 0.22 0.03 2 9 0.04 -0.13 -0.04 -0.04 0.30 0.06 -0.01 0.05 -0.02 3 9 -0.06 0.40 0.06 0.05 -0.00 -0.05 -0.02 0.07 -0.01 4 8 0.06 -0.08 0.01 0.04 0.01 -0.00 0.01 -0.08 -0.06 5 7 -0.05 -0.09 -0.02 -0.03 0.02 0.01 0.04 -0.08 0.01 6 7 0.04 -0.05 0.01 0.01 0.01 0.02 0.01 -0.14 -0.05 7 7 -0.09 -0.10 -0.04 -0.21 -0.03 -0.07 -0.10 -0.10 -0.04 8 7 -0.22 -0.22 -0.12 -0.12 -0.05 0.08 0.19 0.01 0.25 9 7 0.01 0.04 -0.02 -0.02 0.07 -0.00 -0.03 0.07 0.03 10 6 0.04 -0.07 0.01 0.03 0.04 0.00 0.01 -0.07 -0.06 11 6 0.05 -0.06 0.03 0.00 0.03 0.03 0.00 -0.08 -0.06 12 6 0.01 -0.05 -0.00 0.05 0.05 -0.02 0.06 -0.08 -0.05 13 6 0.04 -0.04 -0.01 0.03 0.04 -0.00 0.01 -0.05 -0.05 14 6 0.05 -0.08 0.04 -0.02 -0.00 0.05 0.02 -0.08 -0.06 15 6 0.04 -0.03 0.03 0.01 -0.00 0.02 -0.01 -0.05 -0.04 16 6 0.02 -0.03 -0.01 -0.00 0.17 0.02 -0.01 0.02 -0.03 17 6 0.03 0.07 0.02 0.08 -0.10 -0.05 0.02 -0.09 -0.06 18 6 0.04 -0.00 0.02 0.03 -0.07 -0.00 -0.02 0.01 -0.01 19 6 -0.00 0.11 0.01 -0.00 0.16 0.01 -0.02 0.06 -0.01 20 6 -0.00 0.21 0.04 0.09 -0.12 -0.06 0.01 -0.06 -0.05 21 6 -0.13 -0.16 -0.07 0.02 -0.00 0.10 0.21 -0.01 0.19 22 6 0.03 0.06 0.04 0.05 -0.15 -0.02 -0.08 0.22 0.04 23 6 -0.02 0.24 0.03 0.05 0.01 -0.03 -0.01 0.02 -0.02 24 6 0.04 -0.00 0.01 0.02 -0.05 -0.00 -0.02 -0.02 -0.01 25 6 -0.19 -0.17 -0.10 -0.25 -0.07 -0.03 -0.01 -0.05 0.10 26 6 0.04 0.00 0.00 0.02 -0.03 -0.01 -0.02 -0.02 -0.01 27 6 0.03 -0.01 0.01 0.01 -0.05 -0.00 -0.01 -0.03 -0.01 28 6 0.04 0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.00 29 6 0.02 0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 30 6 0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 31 6 0.02 0.03 -0.01 -0.01 0.04 -0.00 -0.02 0.04 0.02 32 1 0.05 -0.05 0.03 -0.01 0.07 0.04 -0.01 -0.08 -0.07 33 1 0.00 -0.00 -0.01 0.05 0.10 -0.08 0.06 -0.08 -0.10 34 1 0.03 -0.06 0.00 0.13 0.05 0.02 0.11 -0.10 -0.04 35 1 0.05 -0.09 0.04 -0.02 -0.03 0.04 0.04 -0.08 -0.05 36 1 0.05 -0.08 0.04 -0.03 -0.00 0.07 0.03 -0.07 -0.08 37 1 0.05 -0.07 0.05 -0.03 -0.00 0.08 0.01 -0.08 -0.06 38 1 0.03 -0.08 -0.01 -0.05 -0.01 -0.07 -0.04 -0.09 -0.08 39 1 0.04 0.06 0.02 0.11 -0.20 -0.06 0.03 -0.15 -0.07 40 1 -0.02 0.13 0.00 -0.03 0.26 0.03 -0.03 0.12 0.00 41 1 -0.01 0.30 0.06 0.12 -0.24 -0.09 0.01 -0.09 -0.05 42 1 -0.12 -0.17 -0.07 0.16 0.03 0.17 0.35 0.02 0.26 43 1 0.03 0.12 0.04 0.07 -0.22 -0.04 -0.11 0.38 0.08 44 1 -0.25 -0.20 -0.12 -0.39 -0.11 -0.07 -0.09 -0.05 0.10 45 1 0.05 -0.00 0.00 0.03 -0.03 -0.01 -0.02 -0.03 -0.01 46 1 0.02 -0.01 0.01 0.02 -0.06 -0.00 -0.00 -0.04 -0.02 47 1 0.04 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.00 0.01 48 1 0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 7 8 9 A A A Frequencies -- 56.1870 68.0163 71.4198 Red. masses -- 9.4349 6.1314 7.0531 Frc consts -- 0.0175 0.0167 0.0212 IR Inten -- 0.8499 0.7425 0.4282 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.16 0.02 -0.01 0.04 -0.03 0.11 0.01 -0.03 2 9 0.02 -0.00 0.02 -0.06 0.19 0.06 -0.15 -0.05 0.02 3 9 0.03 -0.10 0.01 -0.02 0.03 0.02 -0.08 0.07 -0.06 4 8 -0.00 0.06 0.03 -0.02 -0.01 0.00 -0.06 -0.05 0.06 5 7 -0.01 0.05 0.01 0.04 -0.05 0.05 -0.08 -0.01 0.00 6 7 0.03 -0.16 -0.06 -0.00 -0.03 -0.06 -0.00 0.04 -0.06 7 7 0.05 0.08 0.05 0.22 0.07 0.18 -0.06 -0.06 -0.03 8 7 -0.10 -0.01 -0.09 -0.10 -0.15 -0.06 0.08 0.11 0.02 9 7 -0.05 0.40 0.14 0.06 -0.05 0.06 0.19 0.02 0.20 10 6 -0.01 0.06 0.02 -0.01 -0.03 -0.00 -0.07 -0.04 0.06 11 6 -0.02 0.04 0.01 -0.00 -0.04 -0.04 -0.03 -0.00 0.10 12 6 -0.01 0.06 0.03 0.02 -0.06 0.02 -0.12 -0.02 0.05 13 6 -0.01 0.06 0.03 -0.01 -0.02 0.00 -0.07 -0.07 0.03 14 6 -0.06 0.05 -0.00 -0.02 -0.03 -0.05 -0.11 -0.10 0.17 15 6 -0.00 0.00 -0.02 -0.00 -0.03 -0.05 0.02 0.04 -0.01 16 6 0.01 0.01 0.02 -0.04 0.09 0.03 -0.11 -0.04 0.01 17 6 -0.02 0.08 0.04 0.02 -0.14 -0.03 -0.03 -0.07 0.01 18 6 0.03 -0.16 -0.06 -0.01 0.03 -0.05 0.04 0.02 -0.11 19 6 0.02 -0.04 0.02 -0.04 0.12 0.04 -0.11 0.00 -0.02 20 6 -0.01 0.03 0.03 0.02 -0.14 -0.03 -0.03 -0.03 -0.02 21 6 -0.11 0.00 -0.07 -0.15 -0.18 -0.10 0.01 0.10 0.04 22 6 0.00 -0.01 -0.03 -0.02 0.08 -0.03 0.10 -0.00 -0.11 23 6 0.01 -0.03 0.02 -0.01 0.00 0.01 -0.07 0.01 -0.03 24 6 0.05 -0.24 -0.07 -0.01 0.04 -0.04 0.04 0.02 -0.11 25 6 -0.00 0.04 -0.01 0.14 0.01 0.12 0.04 0.01 -0.02 26 6 0.04 -0.22 -0.05 -0.02 0.03 -0.02 0.02 0.00 -0.07 27 6 0.08 -0.27 -0.08 0.01 0.05 -0.03 0.10 0.03 -0.10 28 6 0.03 -0.13 -0.02 -0.01 0.02 -0.00 0.04 -0.00 -0.02 29 6 0.06 -0.18 -0.04 0.02 0.04 -0.01 0.13 0.03 -0.05 30 6 0.03 -0.07 -0.01 0.01 0.02 0.00 0.10 0.01 -0.01 31 6 -0.01 0.16 0.06 0.04 -0.02 0.03 0.14 0.02 0.08 32 1 -0.01 0.05 0.01 0.00 -0.05 -0.03 0.03 0.04 0.18 33 1 -0.02 0.06 0.04 0.02 -0.07 0.01 -0.12 -0.04 0.10 34 1 -0.02 0.06 0.02 0.03 -0.08 0.02 -0.17 -0.00 0.03 35 1 -0.07 0.04 -0.02 -0.03 -0.01 -0.06 -0.20 -0.14 0.07 36 1 -0.07 0.07 0.02 -0.02 -0.03 -0.03 -0.15 -0.17 0.28 37 1 -0.07 0.04 -0.02 -0.00 -0.03 -0.07 -0.04 -0.06 0.20 38 1 0.03 0.07 0.05 0.07 0.00 0.06 -0.08 -0.05 0.04 39 1 -0.03 0.12 0.04 0.05 -0.23 -0.05 -0.01 -0.10 0.03 40 1 0.04 -0.09 0.01 -0.07 0.23 0.07 -0.14 0.03 -0.04 41 1 -0.02 0.04 0.04 0.04 -0.23 -0.05 -0.00 -0.03 -0.03 42 1 -0.17 -0.03 -0.11 -0.32 -0.30 -0.22 0.02 0.16 0.06 43 1 -0.00 0.03 -0.02 -0.03 0.13 -0.02 0.14 -0.02 -0.14 44 1 0.03 0.05 -0.00 0.25 0.09 0.20 0.07 -0.00 -0.04 45 1 0.03 -0.23 -0.06 -0.04 0.03 -0.02 -0.02 -0.00 -0.07 46 1 0.09 -0.31 -0.10 0.02 0.06 -0.05 0.13 0.04 -0.14 47 1 0.01 -0.07 0.00 -0.02 0.01 0.01 0.02 -0.01 0.02 48 1 0.07 -0.16 -0.04 0.04 0.04 -0.01 0.17 0.04 -0.05 10 11 12 A A A Frequencies -- 93.6061 119.4431 139.1880 Red. masses -- 5.8767 4.2111 8.4293 Frc consts -- 0.0303 0.0354 0.0962 IR Inten -- 3.3318 3.2540 6.1569 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.02 0.01 -0.01 0.02 -0.00 -0.01 0.05 2 9 -0.03 -0.02 -0.03 0.09 -0.01 -0.07 0.16 -0.07 -0.03 3 9 -0.10 0.13 0.05 -0.01 -0.01 0.05 0.06 0.14 0.09 4 8 -0.06 0.03 -0.04 0.02 -0.08 -0.12 0.09 0.06 0.07 5 7 -0.11 -0.01 -0.05 -0.01 0.02 -0.07 -0.10 0.02 -0.02 6 7 0.05 0.09 0.07 -0.01 0.04 0.02 -0.06 -0.05 0.01 7 7 -0.02 0.05 0.01 0.00 0.15 0.02 -0.06 0.03 -0.01 8 7 0.04 0.10 0.04 -0.04 -0.01 0.12 -0.01 0.10 0.00 9 7 -0.07 0.11 -0.13 -0.00 0.01 0.01 0.09 -0.09 0.33 10 6 -0.04 -0.02 -0.04 0.01 0.00 -0.08 0.04 0.02 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 -0.08 0.04 0.03 13 6 -0.02 -0.11 -0.05 0.02 0.00 -0.08 0.09 -0.05 -0.03 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.20 0.07 0.07 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.04 -0.03 0.05 16 6 -0.03 -0.04 -0.03 0.05 -0.01 -0.06 0.12 -0.05 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.12 -0.15 -0.05 18 6 0.05 0.01 0.08 -0.00 0.00 0.01 -0.05 -0.04 -0.03 19 6 -0.05 0.03 0.00 0.04 -0.02 -0.02 0.11 -0.00 0.03 20 6 -0.04 -0.15 -0.04 -0.03 0.02 -0.02 0.11 -0.15 -0.03 21 6 -0.07 0.03 -0.03 -0.04 -0.08 -0.02 -0.07 0.07 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.03 0.00 -0.00 -0.03 -0.02 23 6 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.10 -0.01 0.03 24 6 0.06 -0.04 0.07 -0.00 -0.00 0.00 -0.10 -0.02 -0.09 25 6 0.07 0.11 0.07 -0.01 0.14 0.14 0.00 0.07 0.00 26 6 0.08 -0.05 0.04 -0.00 -0.00 0.00 -0.10 0.00 -0.10 27 6 0.04 -0.07 0.06 -0.01 -0.00 0.00 -0.13 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.00 -0.01 0.00 -0.13 0.02 -0.12 29 6 0.02 -0.08 0.03 -0.00 -0.01 0.00 -0.15 0.02 -0.12 30 6 0.04 -0.05 0.01 -0.00 -0.01 0.00 -0.14 0.02 -0.12 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.08 -0.01 0.02 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.13 -0.04 -0.03 -0.04 33 1 -0.12 0.00 0.01 0.04 0.08 -0.20 -0.09 0.07 0.11 34 1 -0.15 -0.02 -0.06 0.12 0.04 -0.10 -0.12 0.03 0.01 35 1 0.24 0.16 0.00 -0.12 -0.31 0.10 0.14 0.11 0.04 36 1 0.25 0.02 -0.13 -0.12 -0.21 0.28 0.10 0.09 -0.12 37 1 0.26 0.10 -0.07 -0.10 -0.13 0.34 0.05 0.05 -0.05 38 1 -0.08 0.03 -0.02 0.06 -0.08 -0.16 0.04 0.05 0.06 39 1 -0.01 -0.26 -0.09 -0.05 0.03 -0.08 0.13 -0.20 -0.07 40 1 -0.07 0.12 0.04 0.07 -0.04 0.00 0.10 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.03 -0.00 0.10 -0.21 -0.03 42 1 -0.12 0.00 -0.06 -0.05 -0.20 -0.07 -0.09 0.09 -0.02 43 1 0.03 -0.14 0.05 0.03 -0.05 -0.01 0.02 -0.01 -0.04 44 1 0.15 0.16 0.12 -0.01 0.23 0.24 0.05 0.08 0.01 45 1 0.11 -0.03 0.05 -0.00 0.00 0.00 -0.09 0.00 -0.10 46 1 0.02 -0.07 0.08 -0.01 -0.00 0.00 -0.15 -0.02 -0.08 47 1 0.09 -0.04 -0.01 -0.00 -0.01 -0.00 -0.11 0.04 -0.14 48 1 -0.00 -0.09 0.03 -0.00 -0.01 0.00 -0.16 0.02 -0.12 13 14 15 A A A Frequencies -- 144.1244 159.0757 182.7772 Red. masses -- 8.1516 6.0745 6.9575 Frc consts -- 0.0998 0.0906 0.1369 IR Inten -- 8.3627 4.0516 2.3651 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.07 0.03 0.05 0.04 0.11 -0.02 0.03 -0.01 2 9 -0.04 0.03 0.01 -0.10 0.06 0.01 -0.08 -0.21 0.04 3 9 -0.01 -0.05 -0.04 -0.05 -0.09 -0.05 -0.03 0.15 -0.06 4 8 -0.03 -0.05 -0.05 -0.06 -0.06 -0.08 -0.12 0.03 -0.06 5 7 0.11 -0.03 0.02 0.03 -0.00 -0.04 0.26 0.15 0.05 6 7 -0.09 0.27 0.09 0.03 -0.12 0.06 -0.01 0.03 -0.00 7 7 0.06 -0.03 0.00 0.01 0.04 -0.02 0.10 0.15 -0.00 8 7 0.01 -0.10 0.00 -0.00 -0.03 0.03 -0.08 -0.10 -0.02 9 7 0.01 0.21 0.24 0.11 -0.14 0.12 -0.01 -0.03 -0.00 10 6 -0.00 -0.02 -0.02 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.09 -0.03 -0.02 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.02 0.02 0.01 -0.05 0.01 0.00 -0.02 -0.01 0.09 14 6 0.16 0.02 0.01 0.22 0.07 -0.03 -0.05 0.07 0.02 15 6 -0.03 0.09 0.07 0.01 -0.00 0.09 -0.01 0.05 0.00 16 6 -0.03 0.02 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.03 0.07 0.02 -0.08 0.09 0.02 0.04 -0.15 0.04 18 6 -0.07 0.24 0.06 0.06 -0.16 0.01 -0.00 -0.03 -0.01 19 6 -0.02 0.00 -0.01 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.03 0.07 0.01 -0.09 0.11 0.02 0.07 -0.19 -0.03 21 6 0.08 -0.07 0.02 0.02 -0.05 -0.02 0.16 -0.00 0.03 22 6 -0.01 0.12 0.03 0.09 -0.12 0.03 -0.00 -0.05 -0.02 23 6 -0.02 0.01 -0.01 -0.07 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.06 0.13 -0.02 0.03 -0.10 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.08 -0.01 -0.01 0.03 0.03 -0.11 -0.00 -0.03 26 6 -0.03 0.00 -0.06 0.03 -0.01 -0.05 -0.01 -0.02 0.00 27 6 -0.06 -0.00 -0.05 -0.03 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 -0.01 -0.17 -0.12 -0.01 0.12 -0.06 -0.02 0.02 0.01 29 6 -0.03 -0.17 -0.11 -0.07 0.09 -0.04 -0.02 0.02 0.01 30 6 -0.02 -0.21 -0.13 -0.06 0.14 -0.06 -0.02 0.03 0.01 31 6 -0.02 -0.06 -0.02 -0.01 0.05 -0.02 -0.02 0.01 0.01 32 1 -0.02 -0.04 -0.03 -0.01 -0.06 -0.06 -0.01 0.09 0.03 33 1 0.10 -0.06 -0.09 0.05 0.00 -0.13 0.23 0.00 -0.17 34 1 0.13 -0.03 -0.01 0.09 0.02 -0.04 0.27 0.15 0.03 35 1 0.24 0.05 0.09 0.39 0.11 0.12 -0.08 0.07 -0.01 36 1 0.21 0.00 -0.11 0.30 0.13 -0.24 -0.06 0.05 0.06 37 1 0.15 0.02 0.04 0.14 0.03 -0.02 -0.02 0.08 0.01 38 1 0.00 -0.04 -0.04 -0.03 -0.06 -0.09 -0.09 0.04 -0.06 39 1 -0.03 0.09 0.03 -0.10 0.13 0.03 0.08 -0.20 0.06 40 1 -0.02 -0.03 -0.02 -0.06 -0.04 -0.03 -0.08 -0.03 -0.03 41 1 -0.03 0.10 0.01 -0.09 0.16 0.03 0.13 -0.26 -0.06 42 1 0.11 -0.08 0.03 0.04 -0.10 -0.03 0.25 -0.04 0.06 43 1 0.03 0.05 0.00 0.10 -0.14 0.01 0.00 -0.09 -0.02 44 1 -0.05 -0.09 -0.02 -0.03 0.06 0.06 -0.28 -0.04 -0.07 45 1 -0.02 0.05 -0.05 0.08 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.09 0.04 -0.02 -0.04 -0.08 -0.00 -0.01 -0.03 -0.00 47 1 0.02 -0.22 -0.15 -0.00 0.17 -0.08 -0.02 0.03 0.01 48 1 -0.04 -0.23 -0.12 -0.11 0.12 -0.04 -0.01 0.03 0.01 16 17 18 A A A Frequencies -- 196.7726 214.2322 223.8503 Red. masses -- 6.1522 4.0963 1.8018 Frc consts -- 0.1403 0.1108 0.0532 IR Inten -- 2.2285 4.3491 0.0278 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.06 0.04 0.02 -0.03 0.03 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.01 0.00 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 0.00 0.04 0.01 -0.03 4 8 -0.02 -0.13 -0.03 0.01 -0.04 0.01 -0.02 -0.01 -0.02 5 7 -0.10 0.01 -0.17 0.00 -0.01 0.00 -0.03 -0.04 -0.03 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.04 0.00 0.07 -0.02 7 7 -0.08 0.14 -0.09 0.00 -0.01 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 -0.12 -0.02 -0.13 -0.02 -0.03 0.01 10 6 0.03 -0.05 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 0.02 0.04 0.06 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.06 0.05 0.05 0.00 0.08 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.00 0.01 -0.01 0.04 17 6 0.08 0.01 0.14 0.02 0.01 0.00 0.03 0.01 0.04 18 6 -0.01 0.04 -0.00 -0.06 0.00 -0.13 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.03 0.04 0.03 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 0.05 -0.03 -0.12 -0.01 -0.06 -0.03 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.02 0.06 0.00 -0.07 -0.02 -0.12 -0.00 -0.03 -0.00 25 6 -0.02 0.17 0.06 0.00 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.02 0.03 0.01 -0.15 -0.05 -0.02 -0.01 -0.03 0.00 27 6 -0.00 0.03 -0.00 0.02 0.01 -0.10 -0.02 -0.03 -0.00 28 6 0.00 -0.04 0.01 -0.10 -0.04 0.13 -0.02 0.01 0.01 29 6 0.02 -0.03 -0.00 0.08 0.02 0.04 -0.03 0.01 0.00 30 6 0.02 -0.06 0.00 0.00 -0.00 0.15 -0.04 0.02 0.01 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.12 -0.03 0.01 0.01 32 1 0.01 -0.13 -0.05 -0.05 -0.02 -0.00 0.05 0.00 0.01 33 1 0.02 0.18 -0.15 0.00 -0.00 -0.01 -0.00 0.02 -0.02 34 1 0.10 0.15 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.01 35 1 0.13 0.01 -0.00 0.45 -0.05 0.24 -0.35 0.20 -0.20 36 1 0.01 0.21 -0.24 0.26 0.16 -0.25 0.01 -0.47 0.34 37 1 -0.18 -0.07 -0.17 -0.06 -0.05 0.15 0.57 0.18 -0.04 38 1 -0.01 -0.13 -0.10 0.02 -0.04 -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 -0.02 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 41 1 0.15 0.10 0.06 0.01 0.02 0.01 0.04 0.07 0.03 42 1 -0.06 -0.11 -0.12 0.00 -0.01 0.00 -0.02 -0.03 -0.02 43 1 -0.04 0.21 0.04 0.11 -0.07 -0.17 -0.01 -0.12 -0.03 44 1 0.01 0.27 0.16 0.01 -0.01 0.01 0.04 0.01 0.02 45 1 -0.03 0.03 0.01 -0.26 -0.07 -0.03 -0.02 -0.03 0.00 46 1 0.00 0.05 -0.01 0.08 0.03 -0.19 -0.02 -0.04 0.00 47 1 0.00 -0.06 0.01 -0.16 -0.06 0.21 -0.02 0.02 0.00 48 1 0.03 -0.04 -0.00 0.20 0.05 0.05 -0.03 0.01 0.00 19 20 21 A A A Frequencies -- 235.9749 237.5342 275.7331 Red. masses -- 7.5267 2.1076 5.8984 Frc consts -- 0.2469 0.0701 0.2642 IR Inten -- 0.9728 0.3104 0.7782 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.07 -0.03 0.07 -0.04 -0.04 0.09 2 9 0.07 -0.30 -0.06 0.02 0.00 -0.05 0.07 0.01 -0.01 3 9 0.07 -0.21 -0.07 -0.03 -0.02 0.02 0.04 0.04 -0.02 4 8 -0.00 -0.02 -0.01 0.02 -0.01 0.02 -0.03 -0.09 -0.02 5 7 -0.02 -0.02 -0.02 0.03 0.03 -0.01 -0.04 -0.08 -0.06 6 7 -0.00 0.03 0.00 -0.02 -0.08 0.01 -0.12 0.17 0.11 7 7 -0.01 -0.01 -0.01 0.00 0.05 -0.01 -0.01 -0.06 -0.03 8 7 0.01 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 -0.02 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 -0.01 -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 -0.03 -0.01 0.02 0.01 14 6 0.02 -0.01 0.01 -0.02 0.06 -0.06 -0.19 0.16 -0.09 15 6 -0.00 0.03 -0.00 -0.00 -0.08 0.04 -0.09 0.04 0.08 16 6 -0.04 0.18 0.06 -0.01 0.01 -0.03 0.01 0.00 0.01 17 6 0.01 -0.00 0.01 -0.03 0.00 -0.03 0.02 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.06 0.09 0.04 19 6 -0.11 0.48 0.13 -0.01 0.02 -0.01 0.02 -0.02 0.01 20 6 0.03 -0.05 -0.01 -0.03 -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 -0.03 22 6 -0.00 -0.02 -0.01 0.04 0.06 0.01 -0.05 0.05 0.04 23 6 -0.03 0.17 0.05 -0.03 -0.00 -0.01 0.04 -0.01 0.00 24 6 0.00 -0.01 -0.00 -0.02 0.03 -0.03 0.01 -0.09 -0.04 25 6 0.01 0.01 0.01 -0.03 0.02 -0.00 0.05 -0.02 0.02 26 6 0.00 -0.01 -0.00 -0.04 0.02 -0.00 0.04 -0.13 -0.07 27 6 -0.00 -0.01 -0.00 0.00 0.03 -0.02 0.08 -0.13 -0.05 28 6 -0.00 0.00 0.00 -0.02 -0.02 0.03 0.03 0.03 -0.02 29 6 -0.00 0.00 0.00 0.03 -0.00 0.00 0.07 0.02 -0.01 30 6 -0.01 0.01 0.00 0.01 -0.03 0.03 0.05 0.18 0.01 31 6 -0.01 0.01 0.00 0.01 -0.03 0.03 0.08 0.16 0.00 32 1 0.01 -0.00 -0.00 -0.03 -0.07 -0.02 -0.10 -0.03 0.00 33 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.01 0.02 -0.09 34 1 -0.02 -0.01 -0.01 0.01 0.04 0.00 0.07 -0.01 -0.01 35 1 0.02 -0.01 0.00 -0.44 0.36 -0.24 -0.24 0.26 -0.08 36 1 0.03 -0.04 0.01 -0.09 -0.30 0.26 -0.23 0.29 -0.04 37 1 0.04 0.00 0.02 0.46 0.20 -0.27 -0.22 0.09 -0.29 38 1 -0.00 -0.02 -0.03 0.02 -0.01 0.01 0.02 -0.08 -0.05 39 1 0.05 -0.13 -0.02 -0.04 -0.00 -0.04 0.03 -0.00 0.01 40 1 -0.14 0.56 0.15 -0.00 0.02 0.00 0.01 -0.03 -0.00 41 1 0.09 -0.32 -0.08 -0.04 -0.02 -0.02 0.03 -0.05 -0.01 42 1 -0.02 -0.02 -0.02 0.03 -0.00 -0.00 -0.02 -0.10 -0.04 43 1 0.00 -0.04 -0.01 0.06 0.13 -0.00 -0.02 -0.01 0.01 44 1 0.02 0.02 0.02 -0.05 0.02 -0.00 0.08 0.01 0.06 45 1 0.00 -0.01 -0.00 -0.07 0.02 -0.01 0.07 -0.22 -0.09 46 1 -0.00 -0.01 0.00 0.01 0.05 -0.04 0.12 -0.19 -0.11 47 1 -0.00 0.01 -0.00 -0.03 -0.04 0.05 0.00 0.03 0.02 48 1 -0.01 0.00 0.00 0.06 -0.00 0.01 0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 281.0801 283.5948 297.9015 Red. masses -- 6.5733 5.5507 8.7124 Frc consts -- 0.3060 0.2630 0.4555 IR Inten -- 0.3468 0.7379 5.5235 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.10 -0.08 0.18 0.06 0.01 -0.04 0.07 -0.07 2 9 -0.05 0.00 -0.01 -0.01 -0.00 0.01 -0.21 -0.05 -0.00 3 9 -0.04 -0.03 0.02 0.00 0.01 -0.01 -0.10 -0.05 0.15 4 8 0.05 0.04 0.04 -0.07 0.06 -0.08 0.43 -0.13 0.24 5 7 0.03 0.07 0.03 -0.06 -0.10 -0.05 0.05 -0.01 -0.14 6 7 0.06 0.06 -0.03 0.09 0.05 -0.01 0.01 0.13 -0.02 7 7 0.01 0.06 0.01 -0.01 -0.09 -0.03 -0.00 0.07 -0.11 8 7 -0.04 0.03 -0.01 0.06 -0.03 0.02 0.02 -0.06 0.07 9 7 -0.06 -0.16 0.02 -0.15 -0.04 0.08 -0.02 -0.00 0.02 10 6 0.03 -0.00 0.00 0.02 0.03 -0.03 0.08 -0.03 0.08 11 6 0.06 -0.03 -0.02 0.05 0.08 -0.01 0.00 -0.00 0.06 12 6 -0.01 0.02 0.03 0.01 -0.03 -0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.03 0.03 -0.02 14 6 0.07 -0.10 0.03 -0.22 0.12 -0.06 -0.04 0.12 -0.04 15 6 0.08 -0.04 -0.06 0.09 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 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 18 6 0.01 0.15 0.02 0.08 0.01 -0.01 0.01 0.00 -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 0.06 0.01 -0.01 -0.08 -0.03 0.07 -0.10 -0.06 22 6 -0.01 0.32 0.05 0.15 -0.02 -0.02 0.00 -0.11 -0.04 23 6 -0.04 0.01 -0.01 0.00 -0.00 -0.00 -0.06 -0.02 -0.02 24 6 0.03 -0.10 -0.00 0.02 0.00 0.03 0.01 -0.00 0.02 25 6 -0.04 0.03 -0.02 0.06 -0.04 0.02 -0.03 0.05 0.04 26 6 0.03 -0.20 -0.00 -0.02 -0.00 0.07 0.01 0.00 0.02 27 6 -0.00 -0.20 -0.02 -0.07 -0.01 0.03 -0.01 -0.00 0.02 28 6 -0.03 0.01 0.03 -0.04 -0.02 0.05 0.00 0.00 -0.00 29 6 -0.06 -0.02 0.01 -0.10 -0.02 0.02 -0.02 -0.00 0.00 30 6 -0.12 0.18 0.06 -0.12 -0.05 0.04 -0.02 -0.01 -0.00 31 6 -0.13 0.14 0.06 -0.15 -0.06 0.05 -0.02 -0.01 -0.01 32 1 0.08 -0.02 0.00 0.07 0.11 0.03 0.05 -0.06 0.07 33 1 -0.01 -0.02 0.07 0.00 0.03 -0.05 0.01 -0.02 0.10 34 1 -0.05 0.03 0.01 0.05 -0.07 -0.04 -0.10 0.11 0.01 35 1 0.11 -0.16 0.02 -0.19 0.02 -0.09 -0.03 0.19 0.01 36 1 0.09 -0.13 0.01 -0.29 0.41 0.01 -0.05 0.22 -0.05 37 1 0.06 -0.08 0.11 -0.44 -0.01 -0.17 -0.08 0.06 -0.16 38 1 0.01 0.03 0.04 -0.07 0.07 -0.02 0.34 -0.16 -0.01 39 1 -0.03 0.00 -0.02 -0.00 -0.00 0.01 -0.04 0.00 -0.04 40 1 -0.00 0.02 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.03 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 -0.04 -0.10 -0.04 0.12 -0.21 -0.08 43 1 -0.04 0.45 0.08 0.19 -0.04 -0.05 0.00 -0.23 -0.05 44 1 -0.08 0.01 -0.04 0.11 -0.01 0.05 -0.08 0.12 0.11 45 1 0.05 -0.35 -0.03 -0.04 0.01 0.07 0.01 0.02 0.02 46 1 -0.00 -0.30 -0.01 -0.11 -0.02 0.09 -0.02 -0.00 0.04 47 1 -0.01 0.02 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.02 48 1 -0.04 -0.03 0.01 -0.08 -0.02 0.02 -0.03 0.00 0.00 25 26 27 A A A Frequencies -- 315.0186 335.5209 353.6608 Red. masses -- 7.6707 7.0549 4.4287 Frc consts -- 0.4485 0.4679 0.3264 IR Inten -- 2.1637 11.7781 3.3944 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 0.09 -0.04 0.06 -0.02 -0.04 3 9 0.01 -0.02 0.14 -0.02 0.03 -0.21 -0.09 0.08 -0.09 4 8 -0.00 0.40 -0.02 -0.04 0.21 0.23 0.07 0.00 0.02 5 7 -0.02 -0.10 -0.13 0.09 -0.02 -0.19 -0.10 -0.09 -0.02 6 7 -0.05 -0.07 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 -0.11 0.00 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.02 0.00 9 7 0.04 0.02 -0.05 -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 -0.07 -0.00 -0.03 0.02 -0.01 0.05 0.04 12 6 0.02 -0.03 -0.04 -0.08 -0.05 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 0.03 0.08 0.04 0.08 15 6 -0.04 -0.05 0.05 0.00 0.00 -0.01 0.01 -0.00 -0.01 16 6 0.03 0.02 0.00 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.09 0.06 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 -0.09 -0.03 0.09 -0.05 -0.06 0.02 20 6 0.03 -0.01 -0.03 -0.05 0.00 0.09 -0.02 -0.17 0.01 21 6 0.03 -0.13 -0.07 0.13 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.03 0.05 0.04 -0.00 -0.01 -0.01 -0.03 0.07 0.01 23 6 0.03 0.00 -0.02 -0.07 -0.01 0.06 -0.06 -0.11 -0.00 24 6 -0.04 0.00 -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 -0.00 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.01 -0.06 -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 0.06 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 32 1 -0.11 0.19 -0.09 0.03 -0.05 0.03 -0.01 0.07 0.04 33 1 -0.01 0.00 0.07 -0.07 -0.19 0.16 0.16 0.30 -0.29 34 1 -0.08 -0.06 -0.09 -0.28 0.14 0.03 0.46 0.07 0.11 35 1 -0.00 -0.21 -0.02 0.08 -0.08 0.06 0.08 0.07 0.10 36 1 0.02 -0.19 0.11 0.02 0.01 -0.03 0.11 -0.07 0.04 37 1 0.05 -0.03 0.21 -0.06 -0.06 0.06 0.16 0.09 0.13 38 1 -0.12 0.40 0.17 -0.23 0.18 0.24 0.10 0.00 -0.02 39 1 0.03 0.05 0.02 -0.06 -0.02 0.01 -0.11 0.14 0.04 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.12 -0.00 -0.08 0.05 41 1 0.06 -0.02 -0.05 -0.09 0.02 0.11 0.02 -0.28 -0.02 42 1 0.05 -0.19 -0.09 0.21 -0.28 -0.11 -0.13 -0.02 -0.03 43 1 -0.03 0.10 0.04 -0.00 -0.02 -0.01 -0.05 0.14 0.03 44 1 0.05 0.05 0.08 -0.12 0.14 0.11 0.17 -0.01 0.04 45 1 -0.06 -0.02 -0.06 0.01 0.00 0.01 0.00 -0.00 0.00 46 1 0.05 0.03 -0.11 -0.01 -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 -- 382.8116 395.2860 406.6277 Red. masses -- 6.3091 5.1222 2.8918 Frc consts -- 0.5447 0.4716 0.2817 IR Inten -- 0.8395 6.1109 0.2819 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.09 -0.06 -0.06 -0.05 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.06 -0.00 0.02 0.00 -0.00 -0.01 0.02 3 9 -0.07 0.01 -0.21 -0.01 -0.07 -0.06 0.01 0.02 -0.02 4 8 0.24 0.09 -0.04 0.05 0.02 -0.03 0.03 -0.02 -0.03 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 0.01 0.01 0.00 6 7 -0.01 0.10 0.08 0.05 -0.09 -0.02 0.00 -0.01 0.00 7 7 -0.01 -0.01 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 -0.00 -0.01 0.00 9 7 0.00 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.13 0.02 -0.11 0.04 0.04 -0.01 0.00 0.01 -0.03 11 6 0.07 -0.04 -0.15 0.03 0.16 0.13 -0.00 0.02 -0.01 12 6 0.07 0.02 -0.05 0.04 0.04 -0.04 -0.06 -0.03 -0.00 13 6 0.05 -0.08 -0.01 0.07 -0.19 -0.05 -0.01 0.03 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.15 0.00 0.01 0.00 15 6 0.01 -0.02 0.01 0.03 0.04 0.02 -0.00 0.01 0.00 16 6 0.02 -0.04 0.03 0.03 -0.09 -0.03 0.00 0.01 0.01 17 6 -0.05 -0.09 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 0.02 0.00 -0.01 0.02 20 6 -0.09 0.01 0.14 -0.06 0.16 0.07 -0.00 -0.03 0.01 21 6 -0.05 0.09 0.04 -0.01 -0.02 0.01 0.01 -0.00 0.00 22 6 0.03 -0.10 0.02 -0.06 0.09 0.05 0.00 0.00 0.00 23 6 -0.12 -0.01 0.09 -0.07 0.12 0.05 0.01 -0.02 0.01 24 6 -0.03 0.01 -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 0.00 -0.01 -0.00 0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.04 0.04 -0.18 -0.04 27 6 0.00 -0.01 -0.06 -0.01 0.04 -0.04 -0.04 0.20 0.04 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.00 -0.04 0.19 0.04 29 6 0.02 0.01 -0.02 0.02 0.00 -0.02 0.04 -0.18 -0.04 30 6 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.00 31 6 0.02 0.02 0.03 0.03 -0.03 0.02 0.00 -0.02 -0.00 32 1 0.00 -0.00 -0.18 0.03 0.22 0.16 -0.01 0.03 -0.01 33 1 0.06 0.11 -0.11 0.05 0.08 -0.14 -0.06 -0.08 0.14 34 1 0.18 -0.08 -0.04 0.16 -0.00 -0.00 -0.18 -0.06 -0.07 35 1 -0.12 -0.29 -0.25 -0.01 0.27 0.18 -0.01 0.00 -0.00 36 1 -0.13 -0.10 -0.00 -0.01 0.26 0.14 0.00 -0.01 0.01 37 1 -0.13 -0.16 -0.09 -0.01 0.20 0.08 0.01 0.01 0.01 38 1 0.20 0.09 -0.01 0.02 0.01 -0.05 0.07 -0.01 -0.04 39 1 -0.10 -0.11 -0.02 0.04 -0.30 -0.08 -0.03 0.05 0.01 40 1 0.03 -0.02 0.17 0.02 -0.00 0.04 0.01 0.00 0.03 41 1 -0.12 0.05 0.16 -0.09 0.27 0.10 -0.01 -0.05 0.01 42 1 -0.08 0.16 0.06 -0.02 -0.01 0.01 0.02 -0.01 0.00 43 1 0.06 -0.21 -0.01 -0.12 0.18 0.10 -0.01 0.05 0.01 44 1 0.02 -0.05 -0.07 0.05 -0.04 -0.00 -0.02 -0.00 -0.00 45 1 -0.07 0.00 -0.04 -0.06 -0.03 -0.04 0.09 -0.42 -0.09 46 1 0.03 -0.02 -0.09 0.00 0.08 -0.06 -0.09 0.40 0.08 47 1 -0.04 -0.05 0.02 -0.06 0.04 0.04 -0.09 0.41 0.08 48 1 0.05 0.01 -0.01 0.05 0.00 -0.02 0.09 -0.42 -0.09 31 32 33 A A A Frequencies -- 408.8834 443.4783 465.9846 Red. masses -- 2.7716 5.8710 5.1317 Frc consts -- 0.2730 0.6803 0.6565 IR Inten -- 1.4920 0.3041 0.3800 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.01 -0.09 -0.01 -0.03 -0.02 0.03 -0.01 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.00 0.00 -0.01 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.04 -0.01 0.00 -0.00 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.01 -0.02 -0.00 -0.03 5 7 -0.04 -0.02 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 6 7 -0.02 0.05 0.01 0.21 0.04 0.14 0.04 -0.12 -0.02 7 7 -0.02 -0.01 0.00 -0.00 0.02 -0.02 0.00 -0.00 -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 0.00 -0.03 0.02 -0.12 -0.03 10 6 -0.01 -0.05 0.09 0.01 -0.04 0.06 0.02 0.01 0.00 11 6 0.01 -0.08 -0.00 0.15 -0.00 -0.02 0.01 0.02 0.04 12 6 0.16 0.07 0.01 -0.02 -0.00 0.05 -0.01 0.00 0.01 13 6 0.01 -0.06 0.00 -0.00 0.01 0.03 0.01 -0.00 -0.00 14 6 -0.01 -0.06 -0.04 -0.03 -0.02 -0.02 0.01 0.04 0.05 15 6 0.00 -0.03 -0.01 0.14 0.03 -0.01 0.03 -0.06 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 -0.00 -0.01 17 6 0.04 -0.06 -0.02 -0.00 0.10 0.04 -0.00 0.01 0.01 18 6 -0.01 0.02 -0.00 0.13 -0.02 0.18 -0.01 0.06 0.02 19 6 -0.01 0.01 -0.06 -0.02 0.03 -0.03 0.00 0.01 0.00 20 6 0.01 0.07 -0.03 0.03 -0.05 -0.04 0.00 -0.01 0.01 21 6 -0.04 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.05 -0.02 0.01 -0.04 0.20 0.02 -0.15 -0.02 23 6 -0.01 0.06 -0.04 0.01 -0.05 -0.06 -0.01 -0.01 0.00 24 6 -0.00 0.01 0.01 -0.03 0.00 -0.16 -0.07 0.32 0.06 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 0.02 -0.06 -0.01 -0.11 0.00 -0.13 -0.01 0.02 -0.00 27 6 -0.01 0.06 0.02 -0.01 0.04 -0.20 -0.01 0.03 -0.01 28 6 -0.01 0.05 0.01 -0.09 -0.00 0.00 0.03 -0.18 -0.04 29 6 0.01 -0.07 -0.01 0.06 0.04 -0.09 0.04 -0.19 -0.05 30 6 -0.00 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.10 0.02 31 6 -0.00 0.01 -0.00 0.03 -0.05 0.14 -0.06 0.30 0.07 32 1 0.03 -0.11 -0.01 0.22 -0.04 0.03 0.01 0.04 0.04 33 1 0.19 0.23 -0.42 -0.02 -0.02 0.13 -0.02 -0.01 0.07 34 1 0.54 0.18 0.22 -0.09 0.03 0.03 -0.07 -0.02 -0.02 35 1 0.01 -0.07 -0.04 -0.07 -0.12 -0.11 0.01 0.07 0.06 36 1 -0.01 -0.02 -0.05 -0.09 0.09 0.09 0.02 0.04 0.04 37 1 -0.04 -0.08 -0.06 -0.12 -0.08 -0.05 0.03 0.05 0.02 38 1 -0.19 0.04 0.13 -0.10 -0.07 -0.03 0.01 0.00 -0.01 39 1 0.07 -0.11 -0.01 -0.02 0.19 0.07 -0.01 0.03 0.00 40 1 -0.04 -0.00 -0.09 -0.06 0.10 -0.03 0.01 0.02 0.01 41 1 0.04 0.12 -0.04 0.08 -0.06 -0.06 0.00 -0.01 0.00 42 1 -0.06 0.04 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.09 -0.03 -0.12 -0.10 0.31 0.01 -0.15 -0.01 44 1 0.06 0.02 0.00 -0.02 0.02 0.01 -0.00 -0.00 0.00 45 1 0.04 -0.14 -0.02 -0.25 -0.00 -0.14 0.03 -0.20 -0.05 46 1 -0.03 0.11 0.03 0.03 0.08 -0.26 0.04 -0.17 -0.05 47 1 -0.02 0.11 0.02 -0.14 -0.00 0.07 0.10 -0.47 -0.09 48 1 0.03 -0.15 -0.03 0.18 0.09 -0.07 0.12 -0.48 -0.11 34 35 36 A A A Frequencies -- 481.4257 516.5755 526.7411 Red. masses -- 3.0327 6.3376 5.7962 Frc consts -- 0.4141 0.9964 0.9475 IR Inten -- 12.1488 8.4096 36.6823 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 -0.02 -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 0.13 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 -0.01 -0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.04 0.01 -0.07 -0.03 0.02 -0.18 -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 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.10 0.00 16 6 -0.05 0.20 0.05 -0.02 0.04 -0.15 -0.03 -0.02 0.15 17 6 0.05 -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 0.20 0.00 -0.01 0.01 20 6 -0.02 0.09 0.02 -0.01 -0.05 0.19 -0.10 0.03 -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 -0.01 0.02 0.01 -0.01 0.03 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 0.01 -0.01 0.01 0.01 -0.02 0.03 0.04 -0.03 25 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.05 28 6 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.03 -0.02 -0.01 29 6 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.03 -0.01 -0.05 30 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 31 6 -0.00 0.00 0.02 -0.01 -0.00 0.03 -0.04 0.03 0.06 32 1 -0.00 -0.01 -0.04 -0.00 -0.05 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.02 0.16 0.05 0.02 -0.24 0.04 -0.05 -0.57 34 1 -0.13 -0.01 -0.01 0.19 0.06 0.08 0.33 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.02 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.04 38 1 -0.10 -0.06 -0.13 -0.21 -0.04 -0.02 0.02 0.01 0.06 39 1 0.14 -0.56 -0.14 -0.11 0.04 -0.26 -0.03 -0.01 -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 -0.01 -0.15 42 1 -0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 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 0.00 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.05 -0.04 -0.03 48 1 0.02 -0.01 -0.01 0.03 0.01 -0.02 0.07 -0.02 -0.04 37 38 39 A A A Frequencies -- 536.9842 566.7511 570.3417 Red. masses -- 8.8865 1.7219 2.2096 Frc consts -- 1.5097 0.3259 0.4235 IR Inten -- 12.6225 81.9369 72.3381 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 -0.00 0.03 -0.04 0.01 -0.01 0.00 2 9 0.00 -0.01 0.02 0.00 -0.01 0.00 0.01 0.02 -0.05 3 9 0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 4 8 0.01 0.00 0.02 -0.03 0.03 -0.03 -0.01 0.00 -0.02 5 7 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 6 7 0.04 -0.01 0.04 -0.00 0.00 0.03 -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 0.09 -0.15 -0.02 0.04 0.01 0.01 -0.06 -0.01 10 6 -0.03 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 11 6 0.01 0.00 -0.01 -0.03 -0.05 0.06 -0.01 0.00 -0.02 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.00 -0.03 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 0.02 0.03 -0.00 -0.02 -0.02 15 6 0.01 0.03 -0.01 0.01 -0.09 0.00 -0.02 0.06 0.00 16 6 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.06 -0.01 -0.01 17 6 -0.02 0.00 -0.02 0.00 -0.01 -0.01 0.05 -0.01 0.03 18 6 -0.08 -0.05 0.11 -0.00 0.05 0.03 0.01 -0.05 -0.01 19 6 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.06 -0.02 0.01 20 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.05 0.01 0.03 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 22 6 0.06 -0.01 0.13 0.02 -0.04 0.01 -0.01 0.04 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 0.04 0.01 0.02 -0.08 -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 -0.05 -0.01 0.02 -0.03 -0.01 -0.01 0.05 0.01 27 6 -0.17 -0.06 0.14 0.01 -0.03 -0.01 -0.01 0.05 0.01 28 6 -0.24 -0.05 -0.04 -0.00 0.03 -0.00 0.01 -0.03 -0.01 29 6 -0.13 -0.06 0.15 -0.00 0.03 -0.01 0.01 -0.03 -0.01 30 6 0.08 0.02 -0.04 -0.02 0.07 0.01 0.03 -0.13 -0.03 31 6 0.29 0.09 -0.06 0.03 -0.12 0.01 -0.04 0.18 0.04 32 1 0.03 -0.01 0.00 -0.04 -0.04 0.06 0.00 -0.01 -0.02 33 1 0.00 -0.01 -0.08 -0.00 -0.00 -0.04 -0.01 0.01 -0.02 34 1 0.04 0.00 0.00 0.01 -0.02 -0.04 0.01 -0.01 -0.03 35 1 -0.01 -0.02 -0.02 0.02 0.11 0.09 0.00 -0.04 -0.03 36 1 -0.01 0.01 0.00 0.03 0.02 -0.03 -0.01 -0.02 -0.01 37 1 -0.01 -0.01 -0.01 0.03 0.00 -0.05 -0.02 -0.01 0.00 38 1 -0.04 -0.01 -0.01 0.74 0.19 0.50 0.69 0.15 0.41 39 1 -0.01 -0.01 -0.02 0.03 -0.01 0.01 0.09 -0.00 0.07 40 1 -0.02 -0.02 -0.02 0.01 -0.06 -0.01 -0.08 -0.04 -0.01 41 1 -0.04 -0.01 -0.02 -0.01 -0.00 0.00 0.07 0.01 0.02 42 1 0.00 0.01 0.00 0.03 0.02 0.03 0.03 0.02 0.02 43 1 0.03 -0.01 0.15 0.00 -0.10 0.02 -0.01 0.05 0.01 44 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 45 1 -0.18 -0.03 -0.00 0.04 -0.14 -0.03 -0.05 0.26 0.05 46 1 -0.13 -0.04 0.08 0.03 -0.14 -0.03 -0.06 0.25 0.06 47 1 -0.36 -0.12 0.13 0.02 -0.06 -0.03 -0.03 0.15 0.03 48 1 -0.32 -0.10 0.12 0.02 -0.06 -0.03 -0.03 0.14 0.03 40 41 42 A A A Frequencies -- 576.9322 579.6049 606.5164 Red. masses -- 7.0180 4.6129 3.6280 Frc consts -- 1.3763 0.9130 0.7863 IR Inten -- 0.2941 8.5533 24.6115 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.01 -0.04 0.07 -0.02 -0.04 0.08 2 9 -0.00 0.00 0.00 0.02 0.04 -0.12 -0.04 -0.02 0.08 3 9 -0.01 -0.00 -0.00 0.04 -0.01 0.07 -0.00 0.00 -0.06 4 8 0.00 -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 -0.04 0.03 -0.06 -0.05 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 0.01 -0.14 0.00 0.06 0.00 0.02 0.01 -0.01 10 6 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.00 0.01 0.08 11 6 -0.02 0.00 -0.00 0.02 0.12 -0.12 0.08 0.02 -0.04 12 6 0.00 0.01 0.01 -0.02 0.01 -0.03 0.03 0.06 0.11 13 6 0.01 -0.00 0.00 -0.07 -0.04 0.07 0.04 0.04 -0.06 14 6 0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 -0.04 -0.05 15 6 -0.01 -0.00 -0.01 -0.03 0.20 -0.02 0.03 0.17 -0.03 16 6 0.01 -0.01 -0.01 -0.15 -0.07 -0.02 0.14 -0.03 -0.02 17 6 0.00 0.00 0.01 0.09 0.00 0.08 -0.08 -0.00 -0.09 18 6 -0.01 0.01 -0.03 0.01 -0.05 -0.03 0.01 -0.07 -0.05 19 6 0.01 0.01 -0.00 -0.16 -0.04 0.03 0.13 0.03 -0.01 20 6 0.00 -0.00 0.01 0.11 0.01 0.04 -0.09 -0.02 -0.04 21 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.02 -0.01 22 6 -0.02 0.01 -0.04 -0.01 0.02 -0.02 -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 -0.02 0.12 -0.04 0.11 0.03 -0.02 0.03 0.01 25 6 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 26 6 0.05 -0.01 0.11 -0.01 -0.02 0.01 -0.03 0.01 0.02 27 6 0.07 -0.00 0.10 0.00 -0.03 0.01 -0.01 0.00 0.02 28 6 -0.13 0.01 -0.20 -0.02 -0.00 -0.00 -0.03 -0.02 -0.00 29 6 -0.06 0.03 -0.24 -0.01 0.00 0.01 -0.01 -0.02 0.01 30 6 -0.07 0.00 -0.16 -0.03 0.15 0.03 -0.01 0.04 0.00 31 6 0.22 -0.04 0.51 0.05 -0.15 -0.04 0.02 -0.01 -0.03 32 1 -0.02 0.01 -0.00 0.05 0.08 -0.12 0.16 -0.05 -0.02 33 1 0.00 0.00 0.03 -0.02 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 0.12 0.14 35 1 0.01 0.01 0.01 -0.01 -0.23 -0.16 -0.02 -0.17 -0.13 36 1 0.01 -0.02 -0.02 -0.03 -0.08 0.03 -0.05 0.01 0.05 37 1 0.01 0.01 0.01 -0.05 0.01 0.14 -0.07 -0.05 0.01 38 1 -0.13 -0.03 -0.09 0.17 -0.01 -0.03 0.56 0.05 0.36 39 1 -0.01 0.00 -0.00 0.16 0.01 0.15 -0.12 0.00 -0.13 40 1 0.02 0.03 0.01 -0.27 -0.00 -0.05 0.21 0.02 0.06 41 1 0.01 0.00 0.00 0.17 0.03 0.02 -0.16 -0.12 -0.03 42 1 -0.01 -0.01 -0.01 0.02 -0.00 0.01 0.01 -0.05 -0.03 43 1 0.02 0.02 -0.08 -0.01 0.22 -0.01 -0.01 0.21 -0.04 44 1 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 45 1 0.25 0.05 0.14 0.06 -0.30 -0.05 -0.01 -0.08 0.00 46 1 -0.05 -0.04 0.27 0.06 -0.29 -0.05 0.01 -0.07 -0.00 47 1 -0.02 0.09 -0.36 0.04 -0.28 -0.05 -0.02 -0.12 -0.01 48 1 -0.25 0.02 -0.25 0.03 -0.25 -0.05 -0.01 -0.11 -0.01 43 44 45 A A A Frequencies -- 612.2603 622.3708 639.6427 Red. masses -- 5.7787 5.2527 3.2510 Frc consts -- 1.2763 1.1988 0.7837 IR Inten -- 3.3787 12.3950 25.6558 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.04 0.11 0.04 -0.00 -0.10 -0.02 -0.01 0.01 2 9 0.01 -0.05 -0.01 -0.01 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.02 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 -0.15 -0.06 -0.05 0.09 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 0.05 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 -0.07 -0.01 -0.00 -0.10 -0.04 11 6 0.19 -0.03 0.07 -0.09 -0.06 0.00 0.05 -0.08 0.07 12 6 -0.01 -0.09 -0.10 -0.01 -0.05 -0.04 -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 0.01 0.02 15 6 0.14 -0.00 -0.06 -0.14 0.22 0.13 0.02 0.07 0.03 16 6 -0.09 0.29 0.08 0.07 0.18 0.00 0.04 -0.02 -0.02 17 6 -0.01 -0.03 -0.02 0.07 -0.04 0.04 0.01 0.10 0.06 18 6 -0.02 0.05 -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 0.06 -0.00 0.03 0.06 0.09 0.06 -0.10 0.01 21 6 0.02 0.05 0.02 0.02 0.03 0.01 0.05 0.07 0.05 22 6 -0.06 -0.00 -0.10 0.02 0.04 0.06 -0.02 0.01 -0.02 23 6 0.07 -0.25 -0.06 -0.01 -0.22 -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 -0.03 0.04 0.03 0.05 -0.01 -0.02 0.01 0.02 27 6 -0.01 -0.01 0.03 0.01 0.03 -0.01 0.01 0.01 0.01 28 6 -0.07 -0.01 0.00 0.05 -0.02 -0.01 -0.02 -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 0.05 0.01 -0.01 0.01 -0.00 31 6 0.02 0.02 -0.04 -0.01 -0.03 0.03 0.00 -0.00 -0.01 32 1 0.25 -0.02 0.13 -0.12 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.00 -0.07 -0.21 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.10 -0.08 -0.05 0.07 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.06 0.07 0.01 -0.02 0.02 -0.02 -0.04 0.11 0.05 36 1 -0.08 0.26 0.19 -0.02 -0.02 -0.08 -0.04 0.15 0.05 37 1 -0.09 -0.04 -0.12 -0.03 -0.05 -0.10 -0.04 -0.06 -0.16 38 1 -0.05 0.04 0.13 -0.07 0.01 0.09 -0.25 0.00 0.02 39 1 -0.02 0.04 0.00 0.01 0.04 0.02 0.03 -0.02 0.01 40 1 -0.04 -0.04 -0.02 0.20 0.16 0.11 0.16 -0.34 -0.06 41 1 -0.14 0.43 0.10 0.03 0.42 0.15 0.21 -0.51 -0.11 42 1 0.06 0.11 0.07 0.05 0.06 0.04 0.16 0.18 0.15 43 1 0.05 -0.02 -0.19 -0.11 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 -0.05 0.01 0.04 0.07 -0.10 -0.04 -0.00 -0.03 0.01 46 1 -0.01 0.01 0.04 0.03 -0.09 -0.03 0.01 -0.02 0.01 47 1 -0.08 0.02 0.03 0.10 -0.18 -0.06 -0.01 -0.06 -0.01 48 1 -0.07 0.02 0.01 0.07 -0.16 -0.05 0.00 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.3283 660.6202 682.4824 Red. masses -- 4.1721 6.3814 3.9915 Frc consts -- 1.0653 1.6408 1.0954 IR Inten -- 19.2434 4.5277 14.4205 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.02 0.02 0.01 -0.02 0.01 -0.01 0.03 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 0.01 0.00 -0.00 -0.09 -0.02 -0.02 4 8 0.01 0.04 -0.03 -0.00 -0.02 0.00 -0.02 -0.03 0.08 5 7 0.18 0.10 0.14 -0.10 -0.05 -0.08 0.02 0.02 0.02 6 7 -0.01 0.03 0.02 0.01 -0.02 0.06 0.06 -0.13 -0.05 7 7 -0.13 -0.05 -0.07 0.07 0.02 0.03 0.06 0.03 0.04 8 7 0.08 0.12 0.07 -0.04 -0.07 -0.04 0.11 0.06 0.08 9 7 0.01 -0.00 0.02 0.01 -0.01 0.05 0.01 -0.00 0.00 10 6 0.02 -0.06 -0.04 -0.00 0.05 0.02 -0.11 -0.00 -0.02 11 6 0.03 -0.07 0.06 -0.03 0.04 -0.03 -0.07 0.07 -0.06 12 6 0.06 -0.11 -0.01 -0.03 0.08 0.02 -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 0.04 0.05 -0.02 -0.04 0.01 -0.01 0.07 -0.07 16 6 -0.03 0.02 0.01 0.01 -0.02 -0.01 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 -0.08 -0.02 -0.00 0.02 0.03 -0.03 0.21 0.07 19 6 -0.02 -0.03 -0.00 -0.00 0.02 0.00 0.08 0.02 -0.02 20 6 0.01 -0.02 -0.01 -0.01 0.02 -0.00 0.07 -0.00 0.07 21 6 -0.15 -0.06 -0.12 0.08 0.03 0.06 -0.06 -0.05 -0.04 22 6 -0.01 0.01 0.01 0.01 -0.01 0.05 0.01 -0.04 0.01 23 6 -0.01 0.04 0.01 0.01 -0.04 -0.01 -0.03 -0.01 0.01 24 6 0.01 0.00 0.03 0.03 -0.01 0.07 -0.00 0.02 0.00 25 6 -0.03 0.03 -0.01 0.02 -0.02 0.01 -0.08 -0.07 -0.06 26 6 -0.06 -0.01 0.10 -0.14 -0.09 0.24 -0.00 -0.07 -0.01 27 6 0.10 0.04 0.02 0.31 0.05 0.05 0.02 -0.05 -0.02 28 6 -0.09 -0.03 -0.01 -0.26 -0.05 -0.01 -0.03 0.04 0.01 29 6 0.06 0.02 -0.08 0.17 0.08 -0.21 0.00 0.04 -0.00 30 6 -0.02 0.02 -0.02 -0.03 -0.00 -0.06 0.01 -0.06 -0.01 31 6 -0.04 0.01 -0.08 -0.11 0.02 -0.22 -0.01 0.01 -0.01 32 1 0.03 -0.05 0.06 -0.05 0.02 -0.06 -0.01 0.03 -0.03 33 1 0.08 -0.24 0.03 -0.04 0.15 0.03 -0.03 -0.07 -0.30 34 1 0.02 -0.13 -0.04 -0.03 0.09 0.03 0.10 0.02 -0.01 35 1 -0.04 0.10 0.04 0.02 -0.07 -0.03 0.04 -0.07 -0.01 36 1 -0.03 0.12 0.04 0.02 -0.08 -0.03 0.03 -0.11 -0.06 37 1 -0.03 -0.06 -0.14 0.02 0.02 0.07 0.02 0.07 0.15 38 1 0.02 0.05 0.11 -0.00 -0.03 -0.08 0.03 -0.03 0.04 39 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.06 0.02 0.01 40 1 -0.02 -0.12 -0.04 -0.02 0.10 0.03 0.18 0.01 0.07 41 1 0.03 -0.11 -0.03 -0.04 0.09 0.02 0.13 0.01 0.05 42 1 -0.51 -0.25 -0.36 0.28 0.13 0.19 -0.21 -0.16 -0.15 43 1 -0.05 0.15 0.05 -0.03 -0.08 0.07 0.09 -0.39 -0.07 44 1 -0.07 -0.01 -0.06 0.05 0.01 0.04 -0.27 -0.21 -0.21 45 1 -0.02 -0.06 0.09 -0.08 -0.06 0.25 -0.03 0.04 0.02 46 1 0.10 -0.01 0.03 0.28 0.05 0.08 0.00 0.04 0.00 47 1 -0.06 -0.09 -0.04 -0.23 -0.01 -0.06 -0.07 0.21 0.05 48 1 0.05 -0.05 -0.09 0.12 0.09 -0.21 -0.03 0.21 0.03 49 50 51 A A A Frequencies -- 689.5395 704.5301 731.3429 Red. masses -- 3.8548 5.5687 2.4771 Frc consts -- 1.0799 1.6286 0.7806 IR Inten -- 32.6557 7.4585 6.9495 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.00 0.00 0.08 -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 -0.02 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.03 0.03 0.03 -0.02 7 7 0.17 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 -0.03 -0.03 -0.07 0.04 12 6 -0.02 0.07 0.02 -0.08 0.00 -0.12 0.02 -0.05 -0.01 13 6 -0.02 0.00 0.01 0.02 0.05 -0.01 -0.04 0.16 0.03 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 0.01 0.08 -0.22 -0.22 0.02 0.03 -0.03 16 6 -0.02 -0.01 0.00 0.06 -0.03 -0.02 0.02 -0.13 -0.03 17 6 -0.03 -0.01 -0.01 0.10 0.00 -0.01 0.03 -0.04 -0.02 18 6 0.02 -0.12 -0.04 0.09 -0.20 -0.01 0.02 -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 0.07 0.02 21 6 -0.05 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.00 22 6 -0.01 0.03 -0.00 -0.01 0.05 0.04 0.02 -0.09 -0.02 23 6 0.01 -0.00 -0.00 -0.02 -0.03 0.00 0.01 -0.06 -0.01 24 6 0.00 -0.02 -0.00 0.02 -0.06 -0.02 -0.02 0.11 0.02 25 6 -0.15 -0.14 -0.12 0.04 -0.00 0.02 -0.01 0.01 -0.01 26 6 -0.00 0.04 0.01 -0.04 0.08 0.02 0.00 -0.05 -0.00 27 6 -0.01 0.03 0.01 -0.03 0.08 0.00 0.00 -0.07 -0.02 28 6 0.01 -0.02 -0.01 -0.01 -0.07 -0.00 -0.02 0.06 0.02 29 6 0.00 -0.03 -0.00 0.01 -0.06 -0.01 -0.02 0.06 0.01 30 6 -0.01 0.04 0.01 -0.02 0.09 0.02 0.02 -0.12 -0.02 31 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.00 0.04 0.00 32 1 0.00 -0.00 0.00 -0.05 0.07 0.04 0.01 -0.03 0.09 33 1 -0.05 0.17 0.08 -0.04 -0.11 -0.30 0.01 -0.04 0.03 34 1 -0.04 0.07 0.01 0.06 0.02 -0.05 -0.01 -0.08 -0.04 35 1 -0.01 0.01 -0.00 0.13 0.08 0.16 0.02 0.13 0.10 36 1 -0.00 0.02 0.01 0.13 -0.22 -0.20 0.03 0.01 -0.07 37 1 0.00 -0.02 -0.03 0.13 0.15 0.21 0.04 -0.03 -0.10 38 1 -0.09 -0.02 -0.09 0.03 -0.03 -0.02 -0.05 0.01 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.02 -0.02 0.08 -0.24 -0.07 40 1 -0.07 0.02 -0.02 0.11 0.13 0.10 -0.10 0.35 0.09 41 1 -0.06 0.00 -0.02 0.12 0.07 0.07 0.00 0.02 0.01 42 1 -0.13 -0.14 -0.11 -0.02 -0.04 -0.01 0.00 0.03 0.00 43 1 -0.04 0.20 0.04 -0.01 0.12 0.05 -0.13 0.65 0.16 44 1 -0.52 -0.39 -0.38 0.10 0.04 0.07 -0.02 -0.00 -0.02 45 1 0.01 -0.02 -0.01 -0.05 0.01 0.01 0.02 -0.21 -0.04 46 1 -0.00 -0.02 0.00 -0.01 0.01 -0.01 0.02 -0.15 -0.03 47 1 0.04 -0.13 -0.03 0.02 -0.27 -0.03 -0.04 0.13 0.04 48 1 0.02 -0.13 -0.02 0.06 -0.26 -0.05 -0.04 0.17 0.04 52 53 54 A A A Frequencies -- 734.3177 742.8510 758.8469 Red. masses -- 2.5543 7.3065 4.8253 Frc consts -- 0.8115 2.3755 1.6371 IR Inten -- 25.0402 5.5184 9.7108 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 -0.01 -0.02 0.02 0.01 -0.01 0.04 0.03 0.05 -0.03 5 7 0.01 0.04 0.01 0.01 -0.00 0.01 0.03 0.15 0.04 6 7 -0.02 0.05 0.03 0.01 0.02 -0.01 0.02 -0.03 -0.02 7 7 -0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.11 -0.01 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 0.01 0.05 -0.03 -0.06 0.04 -0.03 0.06 -0.17 0.14 12 6 -0.05 0.09 -0.01 -0.01 -0.07 -0.05 -0.20 0.29 -0.15 13 6 0.04 -0.16 -0.05 0.03 -0.03 0.18 -0.01 0.04 0.03 14 6 0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.10 -0.06 15 6 -0.00 -0.07 -0.01 -0.00 -0.03 -0.07 0.03 0.07 0.08 16 6 -0.03 0.13 0.03 0.09 0.02 -0.02 0.01 -0.03 -0.01 17 6 -0.00 0.05 0.00 -0.31 -0.18 0.38 -0.02 -0.03 0.05 18 6 0.00 -0.04 -0.01 0.01 -0.02 0.01 0.02 0.05 -0.02 19 6 0.01 -0.02 -0.00 0.19 0.09 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.07 -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 0.06 22 6 0.02 -0.08 -0.02 0.00 -0.01 0.02 0.01 -0.00 -0.03 23 6 -0.02 0.06 0.02 0.01 0.01 -0.04 0.00 -0.01 -0.01 24 6 -0.02 0.10 0.02 -0.01 0.02 0.00 0.03 -0.02 -0.02 25 6 0.02 -0.02 0.01 -0.00 0.01 -0.00 0.08 -0.09 0.03 26 6 0.01 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.04 27 6 0.02 -0.06 -0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.02 28 6 -0.01 0.06 0.01 -0.00 0.01 -0.00 -0.00 -0.02 0.03 29 6 -0.01 0.06 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.02 30 6 0.03 -0.11 -0.02 0.01 -0.02 -0.00 -0.02 0.03 0.01 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 -0.06 -0.04 0.04 -0.02 0.09 -0.17 0.16 33 1 -0.04 0.07 -0.06 0.00 -0.10 -0.09 -0.18 0.23 -0.14 34 1 -0.00 0.12 0.03 0.02 -0.08 -0.05 -0.17 0.33 -0.12 35 1 0.01 -0.08 -0.04 0.04 0.00 0.05 -0.04 0.12 0.01 36 1 0.01 -0.05 0.01 0.04 -0.09 -0.06 -0.03 0.10 -0.06 37 1 0.00 0.04 0.10 0.04 0.08 0.12 -0.01 -0.22 -0.39 38 1 0.04 -0.01 -0.00 0.09 0.01 0.07 -0.05 0.04 -0.07 39 1 -0.06 0.27 0.05 -0.29 -0.17 0.41 0.01 -0.10 0.04 40 1 0.09 -0.36 -0.09 0.24 0.10 -0.11 0.00 0.10 0.01 41 1 0.01 -0.01 0.00 0.05 0.04 -0.07 0.05 -0.01 -0.01 42 1 -0.00 -0.06 -0.00 -0.03 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.14 0.65 0.16 -0.02 0.10 0.05 0.02 0.02 -0.04 44 1 0.03 -0.01 0.03 0.01 0.01 -0.00 0.11 -0.06 0.07 45 1 0.06 -0.20 -0.05 0.01 -0.04 -0.01 -0.06 0.06 0.05 46 1 0.04 -0.16 -0.03 0.02 -0.03 -0.02 -0.07 0.06 0.03 47 1 -0.02 0.11 0.02 -0.01 0.01 0.00 0.01 -0.01 0.02 48 1 -0.03 0.15 0.03 0.00 0.02 0.00 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 770.5131 774.1532 777.3635 Red. masses -- 3.1974 2.0912 6.7226 Frc consts -- 1.1184 0.7384 2.3935 IR Inten -- 25.9523 42.3079 6.5858 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.05 -0.00 0.01 -0.01 -0.07 -0.01 -0.01 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 -0.00 5 7 0.02 0.02 0.02 0.01 -0.00 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.01 0.09 -0.02 -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 0.18 0.06 -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 0.05 0.05 -0.03 -0.08 0.03 -0.03 12 6 -0.06 -0.03 -0.11 -0.01 -0.03 -0.03 0.04 -0.05 0.05 13 6 -0.03 0.10 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 14 6 0.04 0.04 0.00 0.01 0.02 0.01 -0.02 0.01 -0.01 15 6 0.01 -0.12 0.15 -0.00 -0.03 0.04 -0.03 -0.02 0.07 16 6 0.03 -0.05 -0.02 0.01 -0.01 -0.00 -0.00 0.02 0.00 17 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.07 -0.07 -0.04 0.13 0.02 0.15 0.06 -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 0.07 -0.05 0.03 -0.14 -0.05 0.10 0.04 -0.10 23 6 0.01 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 24 6 -0.01 0.06 0.01 0.02 -0.12 -0.02 0.18 0.05 -0.08 25 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 26 6 0.02 -0.02 0.01 -0.00 0.04 0.00 0.01 -0.06 0.30 27 6 0.00 -0.02 0.01 -0.00 0.03 0.01 -0.21 -0.01 -0.18 28 6 0.01 0.04 0.01 0.02 -0.06 -0.02 0.01 -0.05 0.23 29 6 -0.02 0.03 0.01 0.02 -0.06 -0.01 -0.17 -0.01 -0.17 30 6 0.01 -0.06 -0.02 -0.02 0.11 0.02 -0.11 -0.03 0.05 31 6 0.00 0.02 0.01 0.00 -0.03 -0.00 0.13 0.04 -0.06 32 1 0.10 -0.04 -0.22 0.03 0.00 -0.08 -0.13 0.04 -0.06 33 1 -0.04 -0.07 -0.21 -0.00 -0.04 -0.06 0.04 -0.04 0.04 34 1 0.03 -0.03 -0.07 0.02 -0.03 -0.02 0.04 -0.05 0.04 35 1 -0.09 -0.34 -0.30 -0.02 -0.12 -0.09 0.03 -0.00 0.03 36 1 -0.13 0.13 0.36 -0.04 0.03 0.12 0.03 -0.11 -0.08 37 1 -0.15 0.00 0.16 -0.04 0.03 0.09 0.03 0.06 0.09 38 1 0.08 -0.03 0.06 0.03 -0.01 0.02 0.02 -0.01 -0.01 39 1 0.07 -0.22 -0.05 0.02 -0.06 -0.02 -0.03 0.10 0.03 40 1 -0.00 0.21 0.07 0.00 0.05 0.02 0.02 -0.08 -0.02 41 1 0.03 -0.11 -0.02 0.01 -0.03 -0.01 -0.01 0.06 0.02 42 1 -0.03 -0.02 -0.01 -0.01 0.00 -0.00 0.01 0.04 0.00 43 1 0.06 -0.25 -0.13 -0.16 0.77 0.17 0.03 0.05 -0.04 44 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 45 1 0.06 -0.16 -0.02 -0.05 0.28 0.05 -0.27 -0.10 0.28 46 1 0.02 -0.17 -0.01 -0.06 0.31 0.07 -0.41 -0.08 0.10 47 1 0.03 0.01 -0.01 0.01 -0.01 -0.01 0.11 0.00 0.11 48 1 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.03 -0.15 58 59 60 A A A Frequencies -- 836.4354 845.7338 853.6432 Red. masses -- 1.4996 1.3251 5.0068 Frc consts -- 0.6181 0.5584 2.1496 IR Inten -- 16.1425 10.0616 35.2370 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 -0.16 -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 -0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -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 -0.02 -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 -0.01 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 0.01 -0.03 -0.01 0.12 0.04 -0.07 19 6 -0.01 0.06 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 0.00 0.01 0.00 0.38 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 0.01 0.01 -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 0.03 0.01 0.06 -0.02 0.13 28 6 -0.01 0.00 -0.01 0.02 -0.09 -0.02 -0.12 -0.00 -0.10 29 6 0.00 -0.00 0.02 -0.01 0.05 0.01 0.01 -0.04 0.15 30 6 0.00 0.00 -0.00 -0.01 0.03 0.01 0.03 0.01 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.01 32 1 0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.11 0.04 -0.01 33 1 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.02 -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 0.04 0.04 0.05 36 1 -0.01 0.03 0.03 0.00 -0.00 -0.00 0.04 -0.11 -0.14 37 1 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.05 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 -0.00 -0.00 0.03 -0.08 -0.01 40 1 0.07 -0.28 -0.07 -0.00 0.00 0.00 -0.00 0.08 0.02 41 1 -0.16 0.73 0.19 0.00 -0.00 -0.00 0.05 -0.17 -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 0.02 -0.03 -0.00 0.04 0.01 0.61 0.18 -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 -0.13 0.60 0.12 0.05 0.01 -0.10 46 1 0.01 0.00 0.01 0.07 -0.30 -0.06 0.07 0.04 0.11 47 1 -0.02 -0.00 -0.00 -0.13 0.59 0.12 -0.18 -0.06 -0.01 48 1 -0.01 -0.01 0.01 0.06 -0.31 -0.06 -0.14 -0.02 0.15 61 62 63 A A A Frequencies -- 867.9971 868.0523 877.7021 Red. masses -- 1.6595 1.6154 1.4206 Frc consts -- 0.7366 0.7172 0.6448 IR Inten -- 9.8734 108.6933 21.0723 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 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.01 0.00 0.00 -0.02 -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 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.01 -0.03 -0.01 -0.02 0.07 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 0.01 -0.07 -0.02 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 19 6 -0.02 0.07 0.02 0.04 -0.15 -0.04 0.00 0.00 0.00 20 6 -0.01 0.02 0.01 0.01 -0.05 -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 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 23 6 0.01 -0.04 -0.01 -0.02 0.10 0.02 0.00 -0.00 -0.00 24 6 -0.03 0.12 0.02 -0.01 0.05 0.01 -0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 26 6 0.01 -0.05 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 27 6 0.02 -0.09 -0.02 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 28 6 0.01 -0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 29 6 0.02 -0.09 -0.02 0.01 -0.04 -0.01 0.00 -0.00 -0.00 30 6 -0.02 0.07 0.02 -0.01 0.03 0.01 -0.00 0.00 0.00 31 6 0.01 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 32 1 0.00 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 -0.00 -0.00 -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 0.01 -0.04 -0.01 -0.03 0.10 0.02 0.00 -0.00 0.01 40 1 0.08 -0.35 -0.09 -0.19 0.80 0.21 0.01 -0.02 -0.00 41 1 0.02 -0.11 -0.03 -0.06 0.25 0.06 0.01 -0.00 0.00 42 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.67 0.47 0.50 43 1 0.01 -0.07 -0.01 -0.00 -0.03 -0.00 -0.01 -0.00 0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 0.09 0.10 45 1 -0.04 0.18 0.04 -0.02 0.08 0.02 -0.00 0.00 0.00 46 1 -0.11 0.51 0.11 -0.05 0.22 0.04 -0.00 0.00 -0.00 47 1 -0.04 0.19 0.04 -0.02 0.08 0.02 0.00 0.00 0.00 48 1 -0.13 0.62 0.13 -0.06 0.26 0.05 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 902.8398 903.8186 917.0645 Red. masses -- 2.4853 1.5229 5.0884 Frc consts -- 1.1936 0.7330 2.5213 IR Inten -- 28.3747 7.6644 4.2706 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 -0.04 -0.01 -0.01 2 9 -0.01 0.00 -0.02 0.00 -0.00 0.01 -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 0.08 0.04 -0.13 -0.03 -0.01 0.04 0.02 0.01 -0.03 5 7 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 0.01 6 7 0.01 -0.00 0.03 -0.01 0.00 -0.01 -0.15 0.02 -0.22 7 7 0.04 0.03 -0.04 0.01 0.01 0.03 0.01 0.00 -0.01 8 7 0.01 0.01 0.01 0.02 0.02 0.01 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 -0.16 -0.02 0.00 0.06 0.01 0.00 -0.02 -0.03 0.00 11 6 0.03 -0.02 -0.00 -0.01 0.01 0.00 0.06 -0.03 -0.02 12 6 -0.09 -0.04 0.18 0.03 0.01 -0.06 -0.03 0.00 0.04 13 6 -0.04 -0.00 -0.00 0.02 0.00 0.00 -0.01 0.02 0.01 14 6 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.05 0.05 0.04 15 6 0.02 -0.02 0.02 -0.01 0.01 -0.01 -0.04 0.00 -0.08 16 6 0.02 -0.00 0.02 -0.01 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 0.01 -0.17 -0.06 0.09 19 6 0.05 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.00 0.00 20 6 0.03 -0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.00 21 6 0.05 0.01 -0.01 0.01 0.02 0.02 0.00 -0.00 -0.00 22 6 -0.05 -0.00 -0.04 0.02 0.00 0.01 0.30 0.00 0.26 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.02 0.03 25 6 -0.07 -0.03 -0.04 -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 -0.07 28 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.10 0.01 0.08 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.03 -0.13 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -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 0.07 -0.11 -0.02 -0.02 0.04 0.01 0.07 -0.15 -0.09 33 1 -0.01 -0.01 -0.38 0.00 0.01 0.12 -0.02 0.02 -0.10 34 1 0.34 0.18 0.47 -0.11 -0.06 -0.15 0.08 0.07 0.12 35 1 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.07 -0.11 -0.13 36 1 -0.04 0.09 0.11 0.01 -0.03 -0.04 -0.08 0.19 0.30 37 1 -0.05 -0.04 -0.03 0.02 0.01 0.01 -0.11 -0.03 0.03 38 1 0.08 0.04 -0.14 -0.04 -0.02 0.04 -0.00 0.01 -0.01 39 1 0.05 -0.01 0.06 -0.02 0.00 -0.02 0.01 -0.01 0.01 40 1 0.09 0.02 0.03 -0.03 -0.01 -0.01 0.02 -0.00 0.01 41 1 0.06 0.03 0.01 -0.02 -0.01 -0.00 -0.01 0.06 0.02 42 1 -0.07 -0.11 -0.11 -0.13 -0.07 -0.08 0.01 -0.01 -0.00 43 1 -0.08 -0.00 -0.01 0.03 0.00 0.01 0.54 0.10 0.10 44 1 0.28 0.27 0.28 0.66 0.45 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 -0.02 0.01 -0.08 47 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.16 0.03 0.01 48 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.11 0.05 -0.12 67 68 69 A A A Frequencies -- 961.9288 966.4768 974.7591 Red. masses -- 2.9517 3.7716 5.9815 Frc consts -- 1.6092 2.0757 3.3486 IR Inten -- 4.3899 146.6594 13.1969 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 -0.01 0.06 -0.02 0.12 -0.01 0.00 -0.02 3 9 -0.02 0.00 -0.00 0.13 0.02 0.04 -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 -0.01 -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 0.31 -0.27 -0.15 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.10 0.24 0.01 0.00 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 -0.01 -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 -0.01 -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 0.01 -0.00 0.01 17 6 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 0.00 -0.00 0.00 18 6 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.02 -0.01 0.01 -0.10 0.03 -0.23 0.01 -0.01 0.04 20 6 -0.00 0.06 0.01 -0.01 -0.05 0.26 -0.00 0.01 -0.05 21 6 0.02 0.01 -0.04 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 0.01 -0.01 0.00 -0.12 -0.01 -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 0.26 0.22 -0.02 0.04 0.02 -0.00 0.08 0.04 33 1 0.06 -0.15 -0.04 -0.03 -0.00 -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 0.01 35 1 -0.02 0.09 -0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 36 1 0.03 -0.01 -0.20 0.00 -0.02 -0.02 0.01 -0.02 -0.07 37 1 0.06 -0.22 -0.39 0.01 -0.01 -0.02 0.03 -0.02 -0.06 38 1 0.17 -0.02 -0.29 0.04 -0.00 -0.01 -0.02 -0.01 0.00 39 1 -0.04 0.32 0.11 -0.42 0.13 -0.30 0.05 -0.00 0.05 40 1 0.04 0.04 0.05 -0.35 0.05 -0.44 0.04 -0.01 0.07 41 1 0.11 -0.32 -0.10 0.05 -0.16 0.23 -0.01 0.01 -0.05 42 1 0.01 0.02 -0.04 -0.01 0.02 0.02 -0.38 0.30 0.23 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 -0.01 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 -- 979.9145 985.1555 999.4584 Red. masses -- 1.3301 1.4813 1.3559 Frc consts -- 0.7525 0.8470 0.7980 IR Inten -- 0.0216 2.8238 0.1975 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 0.01 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 0.08 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 0.01 -0.03 -0.01 0.01 0.00 -0.01 -0.00 0.02 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 0.02 -0.00 -0.00 -0.00 -0.01 0.05 0.01 27 6 -0.01 0.04 0.01 0.00 -0.00 0.00 0.03 -0.11 -0.02 28 6 0.02 -0.11 -0.02 -0.01 -0.00 -0.01 0.01 -0.05 -0.01 29 6 0.01 -0.04 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.02 30 6 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.01 -0.22 -0.11 -0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.02 -0.00 0.11 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.08 0.00 -0.07 0.00 0.00 0.00 35 1 -0.00 -0.00 -0.00 -0.03 -0.06 -0.05 0.00 -0.00 -0.00 36 1 -0.00 0.00 0.00 -0.04 0.08 0.18 0.00 -0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.07 0.03 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 0.17 -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 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.00 44 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 45 1 0.13 -0.58 -0.12 -0.01 0.00 -0.00 0.05 -0.25 -0.05 46 1 0.06 -0.27 -0.06 -0.00 -0.00 0.01 -0.15 0.65 0.14 47 1 -0.14 0.65 0.13 -0.01 -0.01 -0.00 -0.06 0.25 0.05 48 1 -0.06 0.26 0.05 -0.01 -0.00 0.01 0.13 -0.58 -0.12 73 74 75 A A A Frequencies -- 1007.4888 1021.7768 1029.8059 Red. masses -- 2.5251 2.5256 3.2708 Frc consts -- 1.5101 1.5535 2.0437 IR Inten -- 44.0861 75.5014 6.1408 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 0.01 -0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.03 0.00 0.03 6 7 -0.00 0.00 -0.02 0.02 0.02 -0.09 -0.01 0.01 -0.05 7 7 0.05 -0.00 -0.07 -0.09 -0.01 0.13 0.10 0.02 -0.16 8 7 -0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 -0.00 0.04 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.15 -0.13 0.05 -0.03 0.01 0.15 0.01 0.08 0.05 11 6 0.00 0.09 0.02 -0.05 -0.01 0.10 -0.02 -0.05 0.03 12 6 -0.13 -0.04 0.00 0.00 -0.02 -0.05 0.00 -0.04 -0.02 13 6 0.06 0.08 0.04 0.01 -0.02 0.01 0.04 -0.02 0.00 14 6 -0.07 -0.02 -0.07 -0.03 0.06 -0.10 0.02 0.03 -0.01 15 6 0.04 -0.00 0.05 0.06 0.00 0.10 -0.01 0.01 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 17 6 0.01 -0.07 -0.02 -0.00 0.02 -0.01 -0.01 0.02 0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 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 -0.01 -0.01 -0.00 -0.03 21 6 -0.01 0.01 0.01 0.05 -0.02 -0.05 -0.07 0.03 0.07 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 -0.01 0.03 -0.05 0.01 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.02 0.15 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.01 -0.14 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.11 0.01 -0.15 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.02 0.17 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 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 -0.38 -0.09 -0.05 -0.20 -0.09 33 1 -0.11 0.09 -0.34 0.01 -0.10 -0.01 0.01 -0.04 -0.04 34 1 0.23 0.08 0.21 -0.07 0.04 -0.06 0.06 -0.20 -0.07 35 1 0.12 0.02 0.10 0.11 -0.40 -0.22 -0.00 -0.15 -0.12 36 1 0.09 -0.28 -0.33 0.02 -0.34 -0.03 -0.03 -0.02 0.11 37 1 0.13 0.13 0.14 -0.05 0.23 0.48 -0.06 0.03 0.13 38 1 -0.10 -0.00 0.16 -0.03 0.03 -0.03 0.04 0.01 -0.09 39 1 -0.10 0.40 0.10 0.01 -0.06 -0.04 0.02 -0.09 -0.02 40 1 -0.05 0.01 0.09 0.01 -0.00 -0.01 -0.01 -0.02 0.02 41 1 -0.01 -0.17 -0.13 -0.07 0.01 0.02 -0.02 0.03 -0.02 42 1 0.02 -0.02 0.01 0.07 -0.03 -0.06 -0.13 0.10 0.08 43 1 0.02 0.00 -0.00 -0.09 -0.04 0.09 -0.10 -0.05 0.11 44 1 -0.05 0.01 0.06 0.11 -0.05 -0.11 -0.13 0.05 0.13 45 1 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.30 0.03 0.18 46 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.06 0.09 -0.35 47 1 0.02 0.00 0.01 -0.01 0.00 -0.01 0.02 0.08 -0.35 48 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.29 0.02 0.21 76 77 78 A A A Frequencies -- 1031.7096 1055.8038 1065.3399 Red. masses -- 3.0255 3.9979 2.4359 Frc consts -- 1.8974 2.6257 1.6289 IR Inten -- 29.6041 94.7650 17.7741 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 0.03 -0.00 -0.03 0.03 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.02 -0.02 -0.02 0.05 0.05 -0.03 0.17 7 7 -0.12 -0.02 0.18 -0.06 -0.01 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.04 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 -0.09 -0.06 0.09 0.20 0.07 -0.03 0.03 0.12 11 6 0.04 0.07 -0.03 -0.00 -0.10 -0.02 0.05 -0.03 0.01 12 6 -0.02 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 -0.01 15 6 -0.01 -0.01 -0.02 -0.10 0.03 -0.14 -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 -0.00 -0.02 0.00 0.05 0.01 0.01 -0.02 18 6 -0.02 -0.00 0.00 0.05 0.00 0.01 -0.10 -0.03 0.01 19 6 0.01 0.00 -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 0.09 -0.04 -0.08 0.09 -0.03 -0.09 -0.02 0.01 0.02 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 -0.11 -0.03 0.05 25 6 -0.03 0.06 -0.01 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.04 -0.02 0.13 -0.00 0.00 -0.02 0.01 -0.01 0.04 27 6 -0.07 0.01 -0.11 0.01 -0.00 0.02 -0.03 0.00 -0.03 28 6 -0.06 0.01 -0.11 -0.02 -0.00 0.00 0.05 0.01 0.01 29 6 0.04 -0.01 0.11 -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 0.30 0.11 -0.01 -0.11 -0.05 0.30 -0.13 0.15 33 1 -0.02 0.06 -0.01 -0.11 0.06 -0.43 0.02 -0.09 0.01 34 1 -0.03 0.24 0.12 0.28 -0.13 0.14 -0.04 -0.04 -0.08 35 1 -0.02 0.19 0.13 -0.07 0.03 -0.03 0.09 0.01 0.10 36 1 0.02 0.07 -0.11 -0.06 0.20 0.22 0.05 -0.15 -0.15 37 1 0.07 -0.08 -0.21 -0.07 -0.10 -0.11 0.07 0.11 0.14 38 1 -0.04 -0.01 0.11 0.13 -0.01 -0.24 0.02 0.02 -0.07 39 1 -0.03 0.11 0.03 -0.05 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.01 0.02 -0.01 -0.06 -0.07 0.17 -0.00 0.00 -0.02 41 1 0.03 -0.03 0.01 0.09 0.09 -0.17 -0.10 -0.02 0.02 42 1 0.17 -0.13 -0.10 0.19 -0.13 -0.10 -0.05 0.05 0.02 43 1 0.06 0.03 -0.03 -0.03 -0.02 0.02 0.48 0.21 -0.48 44 1 0.15 -0.06 -0.15 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.28 0.03 0.16 -0.06 -0.01 -0.03 0.21 0.03 0.07 46 1 0.06 0.08 -0.31 -0.03 -0.02 0.08 0.03 0.03 -0.13 47 1 0.06 0.07 -0.28 -0.04 -0.02 0.03 0.09 0.03 -0.03 48 1 0.25 0.02 0.14 -0.04 -0.01 0.01 0.12 0.04 -0.04 79 80 81 A A A Frequencies -- 1096.9058 1107.1191 1119.9889 Red. masses -- 2.9924 2.3914 1.9719 Frc consts -- 2.1213 1.7270 1.4574 IR Inten -- 8.6564 150.8531 5.7396 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 -0.03 6 7 -0.10 -0.03 0.03 -0.01 -0.01 0.04 -0.08 -0.01 -0.01 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 8 7 -0.00 -0.00 0.00 -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 -0.03 0.17 -0.06 -0.11 0.05 -0.07 0.01 0.07 11 6 0.03 0.09 0.05 -0.05 0.13 0.11 0.14 -0.03 -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 -0.05 -0.03 0.09 -0.04 -0.07 -0.10 0.00 0.05 15 6 -0.12 -0.01 -0.15 -0.04 -0.02 -0.09 -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 -0.02 -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 -0.03 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 0.03 -0.07 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.08 0.03 -0.05 0.01 0.00 -0.00 0.03 0.02 -0.04 25 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 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 0.02 28 6 -0.04 -0.01 -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 0.07 0.14 0.30 0.02 0.08 33 1 -0.02 -0.07 -0.04 0.07 -0.16 0.10 0.05 -0.14 0.04 34 1 0.00 0.02 -0.02 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.02 -0.06 -0.10 -0.15 -0.27 0.12 0.22 0.34 36 1 -0.03 0.13 0.06 -0.07 0.16 0.21 0.09 -0.17 -0.32 37 1 -0.02 -0.12 -0.17 -0.13 -0.16 -0.15 0.19 0.13 0.06 38 1 -0.04 0.01 0.02 -0.10 0.01 0.15 0.06 0.01 -0.10 39 1 0.10 0.05 -0.01 -0.07 0.01 0.01 -0.01 -0.02 -0.00 40 1 -0.19 0.03 -0.30 0.34 -0.02 0.38 0.24 -0.00 0.24 41 1 -0.54 -0.18 0.19 0.40 0.13 -0.16 0.19 0.07 -0.07 42 1 -0.04 0.05 0.02 -0.10 0.09 0.04 -0.06 0.06 0.03 43 1 -0.21 -0.09 0.24 0.03 0.04 -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 -0.02 -0.03 0.00 0.00 -0.01 -0.16 -0.04 -0.01 46 1 -0.03 -0.03 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 -0.09 -0.03 0.04 0.01 0.00 0.00 -0.15 -0.04 0.03 82 83 84 A A A Frequencies -- 1139.1580 1147.4945 1159.5514 Red. masses -- 1.4240 1.5333 2.3465 Frc consts -- 1.0887 1.1895 1.8588 IR Inten -- 7.3908 46.2315 12.4553 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 -0.01 0.00 -0.01 -0.01 -0.02 -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 -0.01 -0.02 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.05 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.06 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.04 0.07 -0.03 0.12 12 6 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.02 0.03 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.12 -0.01 -0.03 14 6 -0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.03 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 -0.01 -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 -0.01 -0.09 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 6 -0.01 -0.00 -0.00 0.08 0.01 0.03 -0.03 -0.00 -0.02 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 -0.05 0.01 0.06 26 6 0.04 0.02 -0.06 0.01 0.00 -0.01 0.01 0.00 -0.00 27 6 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -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 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 30 6 0.02 -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 0.23 -0.06 0.23 33 1 0.01 -0.02 -0.00 0.03 -0.07 0.03 -0.10 0.37 0.05 34 1 -0.01 0.02 -0.00 -0.04 0.07 0.01 0.12 -0.31 -0.07 35 1 0.02 0.06 0.07 0.04 -0.05 -0.01 0.12 -0.21 -0.09 36 1 0.02 -0.02 -0.06 0.01 -0.08 -0.05 0.02 -0.22 -0.05 37 1 0.04 0.02 -0.00 0.02 0.05 0.07 0.01 0.16 0.25 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 0.02 -0.43 -0.05 -0.32 0.05 0.02 0.06 40 1 0.08 0.00 0.06 -0.44 -0.03 -0.31 0.26 0.02 0.17 41 1 -0.02 -0.01 0.00 0.49 0.16 -0.12 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 -0.05 0.05 0.01 0.08 -0.01 -0.10 43 1 0.02 0.01 -0.02 -0.03 -0.02 0.04 -0.03 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.24 0.13 0.20 45 1 0.36 0.09 -0.04 0.02 0.01 -0.01 -0.03 -0.00 -0.01 46 1 -0.37 -0.17 0.41 -0.05 -0.03 0.07 -0.04 -0.02 0.07 47 1 -0.31 -0.13 0.29 -0.03 -0.01 0.02 -0.02 -0.00 -0.00 48 1 0.50 0.11 -0.00 0.05 0.01 0.01 0.01 -0.00 0.01 85 86 87 A A A Frequencies -- 1164.2411 1187.2998 1199.1729 Red. masses -- 1.8069 2.3349 1.4245 Frc consts -- 1.4430 1.9393 1.2069 IR Inten -- 74.7486 24.4358 21.0198 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 0.00 -0.00 0.00 5 7 0.05 -0.05 -0.02 0.01 0.01 0.03 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.01 -0.00 0.00 7 7 0.00 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.07 0.01 0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.11 0.02 0.17 -0.01 -0.00 -0.01 11 6 -0.01 0.00 -0.03 -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 0.04 0.01 0.01 -0.15 -0.05 0.01 0.01 0.00 -0.00 14 6 0.00 -0.01 0.02 0.02 -0.03 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 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 -0.01 -0.00 0.00 0.06 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.06 0.00 0.04 -0.00 -0.00 -0.00 21 6 0.02 0.07 -0.09 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 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.02 25 6 -0.08 -0.05 0.16 -0.01 -0.00 0.02 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.00 0.04 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.00 -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 -0.05 0.01 -0.06 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.01 -0.08 -0.02 -0.09 0.18 -0.02 0.00 -0.00 0.00 34 1 -0.08 0.18 0.01 0.10 -0.14 -0.05 -0.00 -0.00 -0.00 35 1 -0.03 0.05 0.03 -0.09 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.05 0.01 -0.01 0.17 0.04 0.00 -0.01 -0.00 37 1 0.00 -0.03 -0.06 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.02 0.00 -0.02 0.02 0.01 -0.02 -0.00 -0.00 0.00 39 1 0.02 0.00 0.02 -0.31 -0.02 -0.32 0.01 0.00 0.01 40 1 -0.06 -0.01 -0.04 0.28 0.02 0.16 -0.01 -0.00 -0.01 41 1 -0.09 -0.03 0.01 0.52 0.15 -0.09 -0.02 -0.01 0.00 42 1 -0.38 0.60 -0.06 0.03 -0.01 -0.02 0.00 -0.01 -0.00 43 1 0.00 0.00 -0.01 0.03 0.02 -0.04 -0.14 -0.06 0.11 44 1 -0.41 0.15 0.40 -0.05 0.02 0.05 -0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.03 0.01 0.01 0.37 0.07 0.07 46 1 0.01 0.00 -0.01 0.04 0.02 -0.07 0.12 0.08 -0.27 47 1 0.00 -0.00 0.00 -0.02 -0.01 0.04 -0.34 -0.18 0.52 48 1 0.00 0.00 -0.00 -0.05 -0.01 -0.01 -0.50 -0.09 -0.09 88 89 90 A A A Frequencies -- 1219.4500 1225.4178 1234.6803 Red. masses -- 2.1939 1.8404 1.9415 Frc consts -- 1.9222 1.6283 1.7438 IR Inten -- 35.7673 40.8572 1.5546 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 0.02 -0.01 6 7 0.03 0.00 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.02 0.01 8 7 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.01 0.01 -0.02 9 7 -0.06 -0.02 0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.02 10 6 -0.03 -0.02 0.02 0.10 0.05 -0.06 -0.02 -0.00 0.01 11 6 -0.03 0.02 -0.01 0.01 -0.05 0.04 0.02 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.02 0.02 0.01 -0.01 0.00 13 6 0.02 0.00 0.01 -0.07 -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 0.01 15 6 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.02 16 6 0.01 0.00 -0.01 -0.03 -0.02 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 -0.00 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 0.01 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 0.01 -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 0.01 0.00 26 6 -0.06 -0.02 0.06 -0.02 -0.01 0.03 -0.04 -0.02 0.04 27 6 -0.09 -0.03 0.03 -0.03 -0.01 0.00 -0.03 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 0.14 0.05 -0.08 0.07 0.02 -0.04 0.16 0.05 -0.06 31 6 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 32 1 0.04 -0.06 -0.00 -0.09 0.14 0.07 -0.01 -0.00 -0.04 33 1 -0.02 0.08 0.05 0.01 -0.15 -0.13 0.01 -0.02 0.01 34 1 0.00 -0.13 -0.08 0.03 0.32 0.20 -0.01 -0.01 -0.01 35 1 -0.03 0.03 -0.01 0.04 -0.11 -0.07 0.00 0.03 0.03 36 1 -0.00 0.04 0.02 -0.01 -0.07 0.04 0.01 -0.00 -0.03 37 1 -0.01 -0.04 -0.05 -0.02 0.06 0.11 0.02 0.00 -0.01 38 1 -0.04 -0.00 0.07 0.10 0.00 -0.16 -0.00 0.00 0.01 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 -0.02 -0.00 -0.01 41 1 -0.02 -0.00 -0.00 0.06 0.01 0.01 -0.01 -0.00 -0.00 42 1 0.11 -0.13 -0.02 -0.35 0.44 0.05 0.10 -0.14 0.00 43 1 -0.44 -0.18 0.36 -0.03 -0.01 0.02 0.47 0.19 -0.38 44 1 -0.09 0.06 0.06 0.33 -0.22 -0.23 -0.13 0.08 0.09 45 1 -0.28 -0.07 0.05 -0.18 -0.04 0.01 -0.49 -0.11 -0.00 46 1 -0.29 -0.13 0.30 -0.12 -0.05 0.12 -0.23 -0.11 0.26 47 1 0.20 0.08 -0.17 0.05 0.02 -0.04 -0.04 -0.01 0.02 48 1 0.28 0.07 -0.03 0.02 0.01 -0.01 -0.25 -0.06 0.01 91 92 93 A A A Frequencies -- 1240.1360 1249.8316 1275.4341 Red. masses -- 2.4571 3.9388 1.8326 Frc consts -- 2.2265 3.6251 1.7564 IR Inten -- 11.0442 104.8129 35.5587 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 0.02 -0.00 0.02 3 9 0.01 0.00 0.00 0.09 0.02 0.02 -0.06 -0.01 -0.01 4 8 -0.02 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 5 7 -0.01 0.15 -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 -0.11 0.07 0.00 0.01 -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 -0.01 11 6 0.01 -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 0.00 0.16 -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 -0.01 0.04 0.01 -0.07 0.26 -0.12 -0.02 -0.05 17 6 0.01 0.01 -0.01 0.13 0.06 -0.09 -0.01 -0.02 0.06 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 0.00 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 -0.21 -0.03 -0.08 0.19 0.06 -0.06 24 6 -0.03 -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 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 -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 -0.02 -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 0.04 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 -0.08 -0.06 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 -0.05 0.04 0.00 -0.02 -0.01 0.00 -0.00 -0.00 37 1 -0.02 0.04 0.07 0.00 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 0.00 0.02 39 1 -0.05 0.00 -0.07 -0.43 0.04 -0.62 -0.55 -0.04 -0.42 40 1 0.11 0.01 0.08 0.26 -0.01 0.28 0.36 0.01 0.29 41 1 0.02 0.00 0.00 -0.05 0.01 -0.09 -0.42 -0.14 0.17 42 1 0.24 -0.41 0.07 -0.02 0.03 -0.01 0.01 -0.01 -0.00 43 1 -0.10 -0.04 0.08 0.01 0.01 -0.01 0.00 0.00 0.00 44 1 -0.43 0.26 0.31 0.04 -0.02 -0.04 -0.01 0.01 0.00 45 1 0.07 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.03 0.01 -0.04 -0.00 -0.00 0.00 -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 0.05 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.4197 1310.6528 1323.2273 Red. masses -- 4.6069 3.0456 2.6706 Frc consts -- 4.5690 3.0825 2.7550 IR Inten -- 13.2472 55.8595 5.8656 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.07 -0.01 -0.05 0.06 6 7 -0.14 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.07 0.14 -0.03 -0.00 0.04 -0.03 8 7 -0.00 0.01 0.00 0.10 -0.01 -0.13 0.01 0.06 -0.06 9 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.00 -0.00 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 11 6 0.05 0.01 0.01 -0.00 0.03 0.01 0.01 -0.10 -0.03 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.02 -0.03 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.05 0.18 14 6 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.04 -0.08 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.09 18 6 0.25 0.00 0.20 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.10 0.04 -0.05 21 6 0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.01 -0.04 0.02 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 -0.04 0.13 24 6 0.00 -0.06 0.30 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 -0.04 -0.18 0.21 -0.01 -0.02 0.04 26 6 -0.13 -0.02 -0.06 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.02 0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.01 28 6 0.07 0.03 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.01 29 6 -0.08 0.00 -0.09 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 30 6 0.07 -0.01 0.11 0.00 -0.00 0.01 0.01 -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 0.71 0.27 33 1 0.01 -0.04 -0.01 -0.04 0.23 0.03 0.02 -0.12 0.04 34 1 -0.03 0.02 -0.01 0.10 -0.34 -0.04 -0.09 0.21 0.01 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.11 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.02 -0.02 -0.07 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 0.12 0.02 -0.17 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 0.00 -0.06 40 1 0.00 -0.00 0.00 -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 -0.02 0.00 42 1 0.01 -0.02 -0.00 0.06 -0.11 0.02 0.08 -0.13 0.02 43 1 0.02 0.04 -0.17 -0.00 0.00 -0.00 -0.00 -0.01 0.01 44 1 -0.02 0.02 0.01 0.52 -0.56 -0.16 0.04 -0.05 -0.00 45 1 -0.44 -0.08 -0.09 -0.01 -0.00 -0.00 0.02 0.00 0.00 46 1 0.26 0.16 -0.49 0.01 0.00 -0.01 -0.01 -0.01 0.02 47 1 0.05 0.02 -0.06 -0.00 -0.00 -0.00 0.01 0.01 -0.02 48 1 0.28 0.07 -0.06 0.00 0.00 -0.00 -0.03 -0.00 -0.00 97 98 99 A A A Frequencies -- 1325.3057 1329.6563 1345.0974 Red. masses -- 2.8732 3.4928 1.7501 Frc consts -- 2.9734 3.6383 1.8656 IR Inten -- 10.5701 21.3931 9.3393 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 0.06 -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 -0.08 0.06 -0.01 -0.01 0.02 8 7 -0.00 -0.01 0.01 -0.01 -0.13 0.13 0.00 -0.06 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 -0.03 0.00 -0.06 -0.07 -0.02 0.05 11 6 -0.01 -0.00 -0.00 -0.01 0.05 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 -0.01 -0.05 0.17 0.03 0.02 -0.05 14 6 0.01 0.00 0.00 -0.01 -0.02 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 -0.01 -0.00 0.01 0.09 0.04 -0.08 -0.03 -0.01 0.02 17 6 0.01 -0.00 0.01 -0.07 0.00 -0.08 0.04 0.00 0.03 18 6 -0.09 -0.00 -0.08 0.00 -0.00 0.00 -0.05 -0.00 -0.04 19 6 0.01 -0.00 0.01 -0.08 0.00 -0.08 0.03 -0.00 0.04 20 6 -0.01 -0.00 0.00 0.11 0.04 -0.05 -0.05 -0.01 0.01 21 6 -0.00 0.01 -0.00 -0.01 0.09 -0.07 0.01 0.05 -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 -0.01 -0.01 -0.03 0.12 0.00 0.01 -0.04 24 6 0.05 -0.00 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 -0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.08 0.04 -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 -0.04 -0.01 0.01 30 6 0.11 -0.03 0.26 -0.00 0.00 -0.00 -0.01 0.00 -0.02 31 6 -0.01 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.05 -0.01 0.04 0.12 -0.34 -0.12 -0.03 0.60 0.36 33 1 -0.01 0.04 0.01 -0.11 0.48 0.01 -0.10 0.38 0.15 34 1 0.02 -0.02 0.00 0.15 -0.44 -0.05 0.07 -0.20 -0.06 35 1 -0.01 -0.00 -0.02 -0.01 0.03 0.04 0.00 -0.09 -0.11 36 1 0.00 0.01 0.01 0.01 0.00 -0.07 -0.01 -0.03 0.12 37 1 -0.01 -0.01 0.00 0.03 -0.02 -0.06 -0.09 0.01 0.07 38 1 -0.01 -0.00 0.01 -0.05 -0.01 0.06 0.02 0.00 -0.03 39 1 0.00 -0.00 0.01 -0.05 0.00 -0.06 -0.02 -0.01 -0.02 40 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 -0.06 -0.00 -0.05 41 1 0.01 0.00 -0.00 -0.14 -0.04 0.02 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.15 0.28 -0.07 -0.01 0.07 -0.06 43 1 -0.11 -0.06 0.14 -0.00 0.00 -0.00 -0.02 -0.02 0.04 44 1 -0.01 0.01 0.00 -0.07 0.10 0.00 -0.03 0.03 0.02 45 1 0.42 0.09 0.03 -0.01 -0.00 -0.00 -0.20 -0.04 -0.02 46 1 -0.25 -0.13 0.33 0.01 0.00 -0.01 0.08 0.04 -0.11 47 1 0.17 0.11 -0.33 -0.01 -0.00 0.01 -0.13 -0.07 0.18 48 1 -0.50 -0.09 -0.08 0.01 0.00 0.00 0.18 0.03 0.03 100 101 102 A A A Frequencies -- 1349.7598 1367.0274 1386.8785 Red. masses -- 2.1327 1.7461 1.8026 Frc consts -- 2.2893 1.9225 2.0428 IR Inten -- 1.9462 11.8957 39.9605 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 -0.00 -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 -0.00 -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 -0.02 -0.06 0.09 -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 -0.02 0.03 -0.04 0.01 -0.01 -0.00 -0.03 -0.02 11 6 0.02 -0.04 -0.02 -0.01 0.02 -0.00 0.02 0.03 0.04 12 6 0.01 -0.02 -0.00 0.00 -0.09 -0.05 0.02 -0.07 -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 0.11 0.01 0.00 0.01 -0.01 -0.00 -0.00 19 6 0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 0.00 0.03 -0.03 0.01 -0.11 0.09 -0.01 0.09 -0.06 22 6 -0.04 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 24 6 -0.11 -0.00 -0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.07 0.08 0.02 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 -0.02 0.08 -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 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.10 0.31 0.10 0.09 -0.09 0.02 -0.11 -0.18 -0.21 33 1 -0.04 0.18 0.07 -0.21 0.69 0.32 -0.10 0.25 0.33 34 1 0.02 -0.12 -0.04 0.03 0.35 0.16 0.03 0.49 0.19 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 0.05 0.01 -0.00 -0.02 -0.02 0.03 -0.01 37 1 -0.03 0.01 0.03 -0.01 -0.02 -0.02 0.05 0.02 0.04 38 1 0.02 0.00 -0.03 0.07 0.01 -0.13 0.23 0.03 -0.39 39 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 40 1 -0.04 -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 0.03 -0.04 -0.21 0.17 0.13 0.23 -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 -0.17 0.07 0.16 45 1 0.40 0.08 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.08 0.22 -0.00 -0.00 0.00 0.00 0.00 0.00 47 1 0.30 0.15 -0.41 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 -0.39 -0.07 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1397.7911 1404.3551 1424.9229 Red. masses -- 1.3719 1.3183 1.4021 Frc consts -- 1.5793 1.5318 1.6773 IR Inten -- 15.2325 10.7316 149.9674 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 -0.02 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 0.04 0.03 -0.01 0.04 0.01 -0.02 -0.02 0.11 0.01 11 6 -0.08 0.00 -0.05 -0.08 0.00 -0.06 0.03 -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 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 14 6 0.02 0.06 0.09 0.03 -0.05 -0.07 -0.01 -0.01 -0.02 15 6 0.04 -0.00 0.03 0.03 -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 0.02 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 0.00 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 0.02 0.00 0.00 0.04 0.01 0.01 21 6 -0.01 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 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.01 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 -0.01 -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 0.01 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 0.46 -0.11 0.33 0.52 -0.10 0.38 -0.14 0.09 -0.08 33 1 -0.01 -0.03 0.04 0.01 -0.04 -0.01 -0.02 0.01 0.15 34 1 0.01 0.18 0.07 0.00 0.06 0.03 0.04 0.30 0.14 35 1 -0.16 -0.34 -0.29 -0.01 0.38 0.14 0.08 0.04 0.09 36 1 0.20 -0.20 -0.28 -0.17 0.24 0.29 -0.06 0.05 0.09 37 1 -0.09 -0.15 -0.39 -0.08 0.07 0.42 0.07 0.04 0.05 38 1 -0.07 -0.01 0.11 0.02 0.00 -0.03 -0.44 -0.06 0.73 39 1 0.01 -0.00 0.02 0.01 -0.00 0.03 0.02 -0.02 0.05 40 1 0.03 -0.00 0.03 0.03 -0.00 0.04 0.04 -0.01 0.06 41 1 -0.03 -0.01 0.02 -0.05 -0.02 0.03 -0.08 -0.03 0.05 42 1 0.06 -0.06 -0.02 0.02 -0.03 -0.01 0.02 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 -0.00 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 0.00 -0.02 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 -- 1437.8097 1440.7862 1478.2279 Red. masses -- 3.0257 3.5258 2.2844 Frc consts -- 3.6853 4.3123 2.9411 IR Inten -- 14.8164 26.5439 38.2861 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 0.01 -0.00 -0.02 0.17 -0.13 -0.10 6 7 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.06 0.05 0.03 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 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 -0.09 0.07 -0.01 13 6 -0.00 -0.00 0.01 0.00 0.05 -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 0.16 -0.01 0.00 -0.01 17 6 0.01 0.00 -0.00 -0.14 -0.04 0.02 0.01 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.01 -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 -0.11 0.06 0.09 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 0.04 -0.18 0.00 -0.00 0.01 24 6 0.08 0.00 0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.04 -0.04 -0.02 26 6 0.18 0.05 -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 -0.05 0.03 -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 -0.01 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 -0.04 -0.00 -0.03 -0.15 0.11 -0.06 -0.01 0.03 0.01 33 1 -0.00 -0.00 0.01 0.01 -0.05 0.03 -0.12 0.01 0.43 34 1 0.01 0.01 0.01 0.10 -0.28 -0.09 0.64 -0.35 0.13 35 1 0.01 -0.00 0.00 -0.00 -0.06 -0.03 0.08 -0.02 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.03 0.08 37 1 0.01 0.00 -0.00 -0.01 -0.02 -0.06 0.01 -0.00 -0.03 38 1 -0.01 -0.00 0.01 0.18 0.02 -0.30 -0.10 -0.02 0.17 39 1 -0.00 0.00 -0.01 0.07 -0.04 0.24 -0.02 0.00 -0.02 40 1 -0.01 0.00 -0.01 0.14 -0.05 0.32 -0.01 0.00 -0.02 41 1 0.02 0.01 -0.01 -0.45 -0.18 0.26 0.01 0.01 -0.01 42 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.07 -0.19 0.09 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 -0.13 0.07 0.11 45 1 -0.48 -0.07 -0.16 -0.02 -0.00 -0.01 0.00 0.00 0.00 46 1 0.10 0.10 -0.36 0.00 0.00 -0.02 0.00 -0.00 0.00 47 1 0.08 0.09 -0.36 0.00 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.46 -0.07 -0.16 -0.02 -0.00 -0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1486.4364 1487.0981 1493.6252 Red. masses -- 1.1609 1.2385 1.2182 Frc consts -- 1.5112 1.6137 1.6012 IR Inten -- 4.6977 16.3443 11.4190 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 -0.00 0.01 0.00 5 7 0.04 -0.03 -0.01 -0.06 0.05 0.01 -0.02 0.02 0.01 6 7 0.01 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.01 7 7 -0.03 0.03 0.01 0.03 -0.04 -0.01 0.01 -0.01 -0.00 8 7 -0.01 0.02 -0.01 0.01 -0.02 0.01 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 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 11 6 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.02 12 6 0.01 -0.01 0.03 -0.01 0.02 -0.04 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 -0.03 -0.01 0.02 16 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 17 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 0.01 0.00 -0.01 0.03 0.02 -0.06 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.02 0.00 0.02 0.03 -0.00 -0.03 0.01 -0.00 -0.01 22 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.02 0.05 23 6 -0.00 0.00 -0.01 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 0.03 -0.03 -0.01 -0.04 0.04 0.02 -0.01 0.01 0.00 26 6 -0.00 -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 -0.02 -0.01 0.03 28 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.02 29 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.02 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 0.08 0.03 0.02 0.05 0.12 -0.05 0.07 33 1 -0.01 0.25 -0.29 0.01 -0.35 0.43 0.01 -0.07 0.06 34 1 -0.29 -0.02 -0.11 0.44 -0.00 0.15 0.06 0.01 0.02 35 1 0.03 -0.32 -0.11 -0.12 -0.17 -0.16 0.54 -0.26 0.30 36 1 -0.06 0.50 -0.11 0.00 0.40 -0.20 -0.18 -0.15 0.45 37 1 0.53 0.23 0.02 0.34 0.17 0.10 0.18 -0.02 -0.40 38 1 -0.02 -0.00 0.04 0.06 0.01 -0.11 0.04 0.01 -0.08 39 1 0.01 -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 0.01 0.02 0.01 -0.01 0.01 0.00 -0.00 42 1 0.00 -0.04 0.03 -0.01 0.05 -0.03 -0.00 0.02 -0.01 43 1 0.03 0.01 -0.01 0.01 0.00 -0.00 0.08 0.02 -0.02 44 1 -0.07 0.04 0.06 0.10 -0.05 -0.08 0.03 -0.01 -0.02 45 1 0.02 0.00 -0.00 0.01 0.00 -0.00 0.05 0.01 -0.00 46 1 0.02 0.01 -0.03 0.01 0.00 -0.01 0.06 0.03 -0.08 47 1 0.02 0.01 -0.02 0.01 0.00 -0.01 0.05 0.02 -0.07 48 1 0.02 0.01 -0.00 0.01 0.00 -0.00 0.07 0.02 -0.01 112 113 114 A A A Frequencies -- 1496.5076 1513.4129 1536.6497 Red. masses -- 2.6303 3.0049 3.5290 Frc consts -- 3.4707 4.0551 4.9097 IR Inten -- 2.6823 167.2874 117.0187 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 0.01 0.00 0.00 -0.00 -0.00 0.06 -0.12 0.04 6 7 -0.03 -0.01 0.00 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 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.03 -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 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.10 0.02 -0.00 -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 -0.12 -0.07 0.20 -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 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.24 -0.03 22 6 0.06 0.05 -0.17 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 0.05 0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.07 0.04 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.02 0.02 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.05 -0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.09 -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 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 33 1 0.01 -0.03 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 0.13 -0.05 35 1 0.35 -0.23 0.16 -0.02 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.15 0.08 0.27 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.27 0.06 -0.23 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.02 -0.00 -0.00 -0.03 0.02 0.01 -0.03 39 1 -0.00 0.00 -0.00 0.48 0.03 0.37 -0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 0.38 0.02 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 -0.09 43 1 -0.27 -0.07 0.06 -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 0.40 -0.21 -0.34 45 1 -0.17 -0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.21 -0.11 0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.01 47 1 -0.18 -0.09 0.23 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.26 -0.07 0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1544.8828 1550.1963 1590.6325 Red. masses -- 7.4511 3.1910 6.7387 Frc consts -- 10.4776 4.5181 10.0454 IR Inten -- 31.3694 45.8315 0.2059 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 -0.02 -0.01 0.01 -0.08 -0.03 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -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 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.51 0.14 -0.15 0.07 0.02 -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 0.03 0.04 -0.15 -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 -0.10 -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 -0.04 0.00 -0.05 0.18 0.06 -0.09 0.14 -0.04 0.35 25 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.08 0.01 0.03 -0.12 -0.02 -0.05 -0.16 0.00 -0.17 27 6 -0.00 -0.01 0.07 -0.01 -0.02 0.09 -0.00 0.05 -0.24 28 6 -0.02 0.01 -0.07 -0.05 -0.04 0.13 -0.02 -0.06 0.25 29 6 -0.08 -0.01 -0.06 -0.13 -0.02 -0.03 0.17 0.01 0.15 30 6 0.07 -0.01 0.11 0.13 0.04 -0.07 -0.12 0.03 -0.29 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.44 0.02 -0.28 -0.04 0.00 -0.02 -0.10 0.00 -0.07 33 1 0.01 -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 -0.04 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.13 -0.01 0.02 0.02 -0.01 0.02 0.02 37 1 0.12 0.04 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 38 1 -0.02 -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 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.08 0.01 0.04 -0.19 -0.06 0.06 0.03 -0.01 0.06 44 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.21 -0.05 -0.00 0.49 0.11 -0.00 0.28 0.09 -0.14 46 1 0.10 0.04 -0.07 0.24 0.11 -0.25 -0.28 -0.09 0.13 47 1 -0.08 -0.02 -0.00 0.28 0.12 -0.31 0.31 0.11 -0.20 48 1 0.14 0.04 -0.04 0.41 0.09 0.02 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1627.1498 1642.0044 1648.0966 Red. masses -- 8.1912 5.6518 7.5430 Frc consts -- 12.7777 8.9781 12.0714 IR Inten -- 82.0240 180.1028 143.6917 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 3 9 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 13 6 0.03 0.09 -0.33 0.00 0.00 -0.00 -0.23 -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 0.12 -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 -0.31 -0.04 -0.13 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 0.29 0.07 -0.04 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.08 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.08 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.07 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 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -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 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 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 0.18 -0.04 0.32 41 1 -0.24 -0.01 -0.16 -0.01 -0.00 0.00 0.32 0.12 -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 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.38 -0.06 -0.12 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.09 0.33 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.12 0.10 -0.34 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.36 0.05 0.12 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2315.7707 3047.3390 3084.1643 Red. masses -- 12.6807 1.0357 1.0836 Frc consts -- 40.0668 5.6666 6.0729 IR Inten -- 306.4229 31.4691 3.8634 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 0.04 -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 -0.00 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 -0.57 -0.42 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.06 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 0.01 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.26 0.57 -0.20 -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 -- 3088.2060 3110.0486 3137.8068 Red. masses -- 1.0634 1.1023 1.1015 Frc consts -- 5.9751 6.2816 6.3900 IR Inten -- 22.9774 37.6234 15.7067 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 0.00 -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 -0.07 -0.05 0.08 -0.03 -0.02 0.03 -0.09 -0.06 0.10 33 1 0.86 0.18 0.11 0.01 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.17 0.37 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.01 -0.07 -0.03 0.06 -0.51 -0.34 0.63 36 1 -0.00 -0.00 -0.00 0.64 0.12 0.26 -0.33 -0.05 -0.15 37 1 -0.00 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 -- 3157.1614 3189.2003 3193.7445 Red. masses -- 1.1030 1.0883 1.0906 Frc consts -- 6.4777 6.5217 6.5538 IR Inten -- 0.8992 6.6513 3.6404 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 0.04 -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 0.01 -0.07 -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 -0.33 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 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 -0.04 -0.16 0.76 0.00 0.01 -0.07 46 1 -0.00 0.00 -0.00 -0.03 -0.00 -0.02 -0.25 -0.02 -0.18 47 1 0.00 -0.00 0.00 -0.49 -0.03 -0.36 0.07 0.01 0.05 48 1 -0.00 0.00 -0.00 -0.01 -0.02 0.10 -0.06 -0.20 0.92 130 131 132 A A A Frequencies -- 3203.2236 3203.7508 3215.4100 Red. masses -- 1.0900 1.0954 1.0933 Frc consts -- 6.5894 6.6242 6.6600 IR Inten -- 0.7757 6.9027 0.7977 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 0.01 0.01 -0.05 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.00 -0.05 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 0.29 0.15 -0.33 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.30 -0.14 0.82 -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 -0.04 -0.13 0.60 0.00 0.01 -0.03 46 1 0.00 0.00 0.00 0.05 0.00 0.04 0.77 0.05 0.55 47 1 0.00 0.00 0.00 0.63 0.05 0.46 -0.04 -0.00 -0.03 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.07 0.30 133 134 135 A A A Frequencies -- 3216.3357 3217.2765 3251.9679 Red. masses -- 1.0935 1.0936 1.0970 Frc consts -- 6.6647 6.6696 6.8353 IR Inten -- 3.0146 2.3158 1.4822 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 0.03 0.01 -0.03 0.04 0.02 -0.04 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 0.04 0.02 -0.05 -0.03 -0.02 0.04 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.03 -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 -0.32 -0.17 0.37 -0.45 -0.23 0.51 -0.00 -0.00 0.00 40 1 -0.49 -0.26 0.57 0.37 0.20 -0.43 0.00 0.00 -0.00 41 1 0.10 -0.05 0.28 0.12 -0.05 0.32 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.11 0.10 -0.24 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 -0.65 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 -- 3256.9463 3259.2471 3594.8988 Red. masses -- 1.0949 1.1014 1.0678 Frc consts -- 6.8432 6.8936 8.1307 IR Inten -- 3.9994 3.2870 506.2103 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 0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.03 0.03 -0.07 -0.00 0.00 0.00 22 6 -0.05 0.01 -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 -0.08 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 0.81 -0.00 0.00 0.00 43 1 0.63 -0.05 0.77 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.21 -0.19 0.00 0.00 -0.00 45 1 -0.00 -0.01 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 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6677.87455******************** X 0.99975 0.01822 -0.01315 Y -0.01373 0.95874 0.28396 Z 0.01778 -0.28371 0.95874 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01297 0.00295 0.00282 Rotational constants (GHZ): 0.27026 0.06153 0.05873 Zero-point vibrational energy 934102.1 (Joules/Mol) 223.25577 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 1.77 18.94 34.18 52.03 59.51 (Kelvin) 69.49 80.84 97.86 102.76 134.68 171.85 200.26 207.36 228.87 262.98 283.11 308.23 322.07 339.52 341.76 396.72 404.41 408.03 428.61 453.24 482.74 508.84 550.78 568.73 585.05 588.29 638.07 670.45 692.66 743.24 757.86 772.60 815.43 820.59 830.08 833.92 872.64 880.91 895.45 920.30 947.19 950.49 981.94 992.09 1013.66 1052.24 1056.52 1068.80 1091.81 1108.60 1113.83 1118.45 1203.44 1216.82 1228.20 1248.85 1248.93 1262.82 1298.99 1300.39 1319.45 1384.00 1390.54 1402.46 1409.88 1417.42 1438.00 1449.55 1470.11 1481.66 1484.40 1519.07 1532.79 1578.20 1592.90 1611.41 1638.99 1650.99 1668.34 1675.08 1708.26 1725.34 1754.52 1763.10 1776.43 1784.28 1798.23 1835.07 1866.70 1885.74 1903.83 1906.82 1913.08 1935.30 1942.00 1966.85 1995.41 2011.11 2020.55 2050.15 2068.69 2072.97 2126.84 2138.65 2139.60 2148.99 2153.14 2177.46 2210.90 2222.74 2230.39 2288.57 2341.11 2362.48 2371.24 3331.88 4384.44 4437.42 4443.24 4474.67 4514.60 4542.45 4588.55 4595.09 4608.72 4609.48 4626.26 4627.59 4628.94 4678.86 4686.02 4689.33 5172.26 Zero-point correction= 0.355781 (Hartree/Particle) Thermal correction to Energy= 0.382430 Thermal correction to Enthalpy= 0.383374 Thermal correction to Gibbs Free Energy= 0.292748 Sum of electronic and zero-point Energies= -1795.466807 Sum of electronic and thermal Energies= -1795.440158 Sum of electronic and thermal Enthalpies= -1795.439214 Sum of electronic and thermal Free Energies= -1795.529839 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.978 102.193 190.737 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.041 Vibrational 238.201 96.231 109.582 Vibration 1 0.592 1.987 12.176 Vibration 2 0.593 1.987 7.465 Vibration 3 0.593 1.985 6.293 Vibration 4 0.594 1.982 5.459 Vibration 5 0.594 1.981 5.193 Vibration 6 0.595 1.978 4.886 Vibration 7 0.596 1.975 4.587 Vibration 8 0.598 1.969 4.210 Vibration 9 0.598 1.968 4.114 Vibration 10 0.603 1.954 3.583 Vibration 11 0.609 1.933 3.109 Vibration 12 0.615 1.914 2.815 Vibration 13 0.616 1.909 2.748 Vibration 14 0.621 1.892 2.561 Vibration 15 0.630 1.863 2.300 Vibration 16 0.636 1.844 2.163 Vibration 17 0.644 1.819 2.007 Vibration 18 0.649 1.805 1.928 Vibration 19 0.655 1.786 1.833 Vibration 20 0.656 1.783 1.821 Vibration 21 0.677 1.718 1.560 Vibration 22 0.681 1.709 1.527 Vibration 23 0.682 1.704 1.512 Vibration 24 0.691 1.678 1.429 Vibration 25 0.702 1.645 1.336 Vibration 26 0.717 1.605 1.233 Vibration 27 0.730 1.568 1.150 Vibration 28 0.752 1.507 1.028 Vibration 29 0.762 1.480 0.980 Vibration 30 0.771 1.456 0.939 Vibration 31 0.773 1.451 0.931 Vibration 32 0.803 1.375 0.816 Vibration 33 0.823 1.326 0.749 Vibration 34 0.838 1.291 0.706 Vibration 35 0.872 1.213 0.618 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.572 Vibration 38 0.923 1.103 0.511 Vibration 39 0.926 1.095 0.504 Vibration 40 0.933 1.081 0.491 Vibration 41 0.936 1.075 0.486 Vibration 42 0.965 1.018 0.439 Vibration 43 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.221390-134 -134.654842 -310.054231 Total V=0 0.983519D+29 28.992783 66.758349 Vib (Bot) 0.221929-150 -150.653786 -346.893162 Vib (Bot) 1 0.168560D+03 2.226753 5.127289 Vib (Bot) 2 0.157408D+02 1.197026 2.756254 Vib (Bot) 3 0.871825D+01 0.940429 2.165419 Vib (Bot) 4 0.572363D+01 0.757671 1.744602 Vib (Bot) 5 0.500182D+01 0.699128 1.609802 Vib (Bot) 6 0.428054D+01 0.631499 1.454080 Vib (Bot) 7 0.367685D+01 0.565476 1.302057 Vib (Bot) 8 0.303306D+01 0.481880 1.109570 Vib (Bot) 9 0.288719D+01 0.460475 1.060284 Vib (Bot) 10 0.219508D+01 0.341451 0.786220 Vib (Bot) 11 0.171114D+01 0.233285 0.537158 Vib (Bot) 12 0.146119D+01 0.164706 0.379250 Vib (Bot) 13 0.140924D+01 0.148986 0.343052 Vib (Bot) 14 0.127124D+01 0.104226 0.239989 Vib (Bot) 15 0.109782D+01 0.040532 0.093328 Vib (Bot) 16 0.101457D+01 0.006281 0.014464 Vib (Bot) 17 0.925520D+00 -0.033614 -0.077399 Vib (Bot) 18 0.882205D+00 -0.054430 -0.125331 Vib (Bot) 19 0.832451D+00 -0.079641 -0.183380 Vib (Bot) 20 0.826407D+00 -0.082806 -0.190668 Vib (Bot) 21 0.698834D+00 -0.155626 -0.358342 Vib (Bot) 22 0.683619D+00 -0.165186 -0.380354 Vib (Bot) 23 0.676652D+00 -0.169634 -0.390598 Vib (Bot) 24 0.639139D+00 -0.194405 -0.447633 Vib (Bot) 25 0.598500D+00 -0.222936 -0.513329 Vib (Bot) 26 0.554982D+00 -0.255721 -0.588820 Vib (Bot) 27 0.520440D+00 -0.283629 -0.653080 Vib (Bot) 28 0.471378D+00 -0.326630 -0.752094 Vib (Bot) 29 0.452454D+00 -0.344425 -0.793068 Vib (Bot) 30 0.436191D+00 -0.360324 -0.829676 Vib (Bot) 31 0.433056D+00 -0.363455 -0.836887 Vib (Bot) 32 0.388725D+00 -0.410357 -0.944882 Vib (Bot) 33 0.363195D+00 -0.439860 -1.012815 Vib (Bot) 34 0.346973D+00 -0.459704 -1.058508 Vib (Bot) 35 0.313448D+00 -0.503834 -1.160120 Vib (Bot) 36 0.304540D+00 -0.516356 -1.188953 Vib (Bot) 37 0.295886D+00 -0.528875 -1.217781 Vib (Bot) 38 0.272428D+00 -0.564749 -1.300382 Vib (Bot) 39 0.269756D+00 -0.569029 -1.310237 Vib (Bot) 40 0.264935D+00 -0.576860 -1.328269 Vib (Bot) 41 0.263010D+00 -0.580027 -1.335562 Vib (Bot) 42 0.244541D+00 -0.611649 -1.408374 Vib (Bot) 43 0.240802D+00 -0.618339 -1.423779 Vib (V=0) 0.985912D+13 12.993838 29.919418 Vib (V=0) 1 0.169060D+03 2.228041 5.130255 Vib (V=0) 2 0.162487D+02 1.210819 2.788013 Vib (V=0) 3 0.923258D+01 0.965323 2.222738 Vib (V=0) 4 0.624542D+01 0.795562 1.831849 Vib (V=0) 5 0.552675D+01 0.742470 1.709599 Vib (V=0) 6 0.480965D+01 0.682113 1.570624 Vib (V=0) 7 0.421069D+01 0.624354 1.437627 Vib (V=0) 8 0.357399D+01 0.553154 1.273683 Vib (V=0) 9 0.343016D+01 0.535315 1.232608 Vib (V=0) 10 0.275131D+01 0.439539 1.012077 Vib (V=0) 11 0.228269D+01 0.358447 0.825355 Vib (V=0) 12 0.204437D+01 0.310559 0.715088 Vib (V=0) 13 0.199531D+01 0.300011 0.690802 Vib (V=0) 14 0.186603D+01 0.270919 0.623813 Vib (V=0) 15 0.170632D+01 0.232061 0.534340 Vib (V=0) 16 0.163108D+01 0.212476 0.489244 Vib (V=0) 17 0.155194D+01 0.190876 0.439509 Vib (V=0) 18 0.151404D+01 0.180139 0.414784 Vib (V=0) 19 0.147107D+01 0.167633 0.385989 Vib (V=0) 20 0.146589D+01 0.166102 0.382464 Vib (V=0) 21 0.135928D+01 0.133310 0.306958 Vib (V=0) 22 0.134696D+01 0.129354 0.297848 Vib (V=0) 23 0.134134D+01 0.127540 0.293671 Vib (V=0) 24 0.131148D+01 0.117761 0.271156 Vib (V=0) 25 0.127987D+01 0.107167 0.246761 Vib (V=0) 26 0.124700D+01 0.095865 0.220738 Vib (V=0) 27 0.122171D+01 0.086966 0.200248 Vib (V=0) 28 0.118717D+01 0.074512 0.171569 Vib (V=0) 29 0.117433D+01 0.069789 0.160694 Vib (V=0) 30 0.116352D+01 0.065775 0.151452 Vib (V=0) 31 0.116147D+01 0.065007 0.149683 Vib (V=0) 32 0.113333D+01 0.054357 0.125161 Vib (V=0) 33 0.111799D+01 0.048438 0.111532 Vib (V=0) 34 0.110860D+01 0.044774 0.103095 Vib (V=0) 35 0.109013D+01 0.037477 0.086294 Vib (V=0) 36 0.108544D+01 0.035607 0.081989 Vib (V=0) 37 0.108099D+01 0.033821 0.077877 Vib (V=0) 38 0.106940D+01 0.029140 0.067098 Vib (V=0) 39 0.106813D+01 0.028623 0.065907 Vib (V=0) 40 0.106585D+01 0.027698 0.063776 Vib (V=0) 41 0.106496D+01 0.027331 0.062933 Vib (V=0) 42 0.105660D+01 0.023909 0.055053 Vib (V=0) 43 0.105496D+01 0.023238 0.053507 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.277716D+08 7.443601 17.139525 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 -0.000000054 -0.000001809 2 9 0.000000168 -0.000000630 0.000000013 3 9 0.000000059 -0.000000029 -0.000000040 4 8 -0.000000898 0.000000164 0.000000484 5 7 -0.000001718 -0.000000471 -0.000000717 6 7 0.000001132 0.000001759 -0.000000441 7 7 -0.000000504 -0.000000448 0.000001430 8 7 -0.000000892 -0.000000695 0.000000075 9 7 0.000002736 0.000001670 -0.000001078 10 6 0.000001945 -0.000001070 -0.000000621 11 6 -0.000000996 0.000000991 0.000000088 12 6 0.000000437 0.000000086 0.000000314 13 6 -0.000000608 0.000000203 0.000000423 14 6 0.000000080 -0.000000704 -0.000000708 15 6 -0.000000075 -0.000001920 0.000000622 16 6 -0.000000162 -0.000000049 -0.000000474 17 6 0.000000018 0.000000319 -0.000000691 18 6 -0.000000626 -0.000001892 -0.000001879 19 6 -0.000000108 -0.000000360 -0.000000169 20 6 0.000000107 0.000000210 -0.000000323 21 6 0.000001388 -0.000000033 0.000002750 22 6 -0.000002815 0.000000236 0.000003397 23 6 -0.000000460 -0.000000131 -0.000000072 24 6 0.000002152 -0.000000030 0.000001644 25 6 0.000000654 0.000001593 0.000000436 26 6 -0.000002260 -0.000001016 -0.000000145 27 6 0.000000054 0.000000746 -0.000000344 28 6 0.000001946 0.000000816 -0.000001571 29 6 -0.000001523 0.000000269 -0.000000733 30 6 0.000000057 0.000000313 0.000001482 31 6 -0.000002183 -0.000000474 0.000001250 32 1 0.000000206 -0.000000749 -0.000000500 33 1 -0.000000125 0.000000159 0.000000456 34 1 -0.000000073 -0.000000777 -0.000000109 35 1 0.000000169 0.000000732 -0.000000318 36 1 0.000000112 0.000000292 -0.000000579 37 1 0.000000199 0.000000183 -0.000000606 38 1 0.000000330 0.000000780 0.000000089 39 1 -0.000000138 0.000000319 0.000000370 40 1 -0.000000051 -0.000000462 -0.000000356 41 1 -0.000000085 0.000000519 0.000000056 42 1 -0.000000317 -0.000001082 0.000000377 43 1 0.000001269 -0.000001239 -0.000001641 44 1 -0.000000105 0.000000019 0.000000880 45 1 0.000000966 0.000000642 -0.000000618 46 1 0.000000085 0.000000323 -0.000000208 47 1 -0.000000165 -0.000000008 -0.000000164 48 1 0.000000347 0.000000981 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000000956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003197 RMS 0.000000539 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 --- 0.00003 0.00235 0.00297 0.00337 0.00520 Eigenvalues --- 0.00573 0.00881 0.00994 0.01436 0.01477 Eigenvalues --- 0.01503 0.01658 0.01683 0.01729 0.01785 Eigenvalues --- 0.01814 0.01938 0.02155 0.02282 0.02311 Eigenvalues --- 0.02342 0.02357 0.02410 0.02471 0.02483 Eigenvalues --- 0.02617 0.02754 0.02868 0.02870 0.03355 Eigenvalues --- 0.03659 0.03716 0.03789 0.04171 0.04348 Eigenvalues --- 0.04482 0.04552 0.04720 0.04892 0.05199 Eigenvalues --- 0.05385 0.05788 0.06156 0.06579 0.07238 Eigenvalues --- 0.07476 0.08189 0.08233 0.08413 0.09492 Eigenvalues --- 0.10045 0.10681 0.10965 0.11187 0.11595 Eigenvalues --- 0.11735 0.11825 0.11909 0.12011 0.12345 Eigenvalues --- 0.12681 0.13423 0.14191 0.14678 0.15799 Eigenvalues --- 0.16223 0.17146 0.17277 0.17630 0.17888 Eigenvalues --- 0.18093 0.18242 0.18742 0.19208 0.19362 Eigenvalues --- 0.19511 0.19781 0.20355 0.20567 0.20716 Eigenvalues --- 0.21840 0.22409 0.22733 0.23011 0.24008 Eigenvalues --- 0.25233 0.25995 0.26086 0.26446 0.27784 Eigenvalues --- 0.28163 0.29086 0.29202 0.30657 0.31271 Eigenvalues --- 0.32925 0.33583 0.33641 0.33853 0.34084 Eigenvalues --- 0.34204 0.34813 0.34843 0.35181 0.35601 Eigenvalues --- 0.35921 0.35937 0.36190 0.36287 0.36347 Eigenvalues --- 0.36629 0.36937 0.36966 0.37003 0.37220 Eigenvalues --- 0.37236 0.37597 0.38400 0.40297 0.41400 Eigenvalues --- 0.41510 0.42304 0.42697 0.43778 0.45048 Eigenvalues --- 0.45089 0.45859 0.46167 0.46932 0.47458 Eigenvalues --- 0.48087 0.48617 0.50598 0.51563 0.51809 Eigenvalues --- 0.55828 0.59383 1.21047 Angle between quadratic step and forces= 84.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00763642 RMS(Int)= 0.00002769 Iteration 2 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33161 -0.00000 0.00000 -0.00001 -0.00001 3.33161 R2 3.25406 -0.00000 0.00000 0.00000 0.00000 3.25406 R3 2.57997 0.00000 0.00000 -0.00000 -0.00000 2.57996 R4 2.56289 -0.00000 0.00000 0.00000 0.00000 2.56289 R5 2.68029 -0.00000 0.00000 -0.00000 -0.00000 2.68028 R6 1.84151 0.00000 0.00000 -0.00001 -0.00001 1.84151 R7 2.57199 -0.00000 0.00000 -0.00001 -0.00001 2.57199 R8 2.75808 0.00000 0.00000 -0.00001 -0.00001 2.75807 R9 2.54294 -0.00000 0.00000 -0.00001 -0.00001 2.54293 R10 2.45092 0.00000 0.00000 0.00001 0.00001 2.45093 R11 2.61353 0.00000 0.00000 0.00001 0.00001 2.61354 R12 2.50198 0.00000 0.00000 0.00000 0.00000 2.50198 R13 2.50535 0.00000 0.00000 0.00000 0.00000 2.50535 R14 2.56614 0.00000 0.00000 0.00000 0.00000 2.56614 R15 2.18616 0.00000 0.00000 0.00000 0.00000 2.18616 R16 2.97180 0.00000 0.00000 -0.00001 -0.00001 2.97179 R17 2.93632 0.00000 0.00000 -0.00001 -0.00001 2.93632 R18 2.91746 0.00000 0.00000 0.00001 0.00001 2.91747 R19 2.90849 0.00000 0.00000 0.00000 0.00000 2.90849 R20 2.85770 0.00000 0.00000 0.00000 0.00000 2.85770 R21 2.06231 0.00000 0.00000 0.00000 0.00000 2.06232 R22 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R23 2.05538 -0.00000 0.00000 0.00000 0.00000 2.05538 R24 2.63719 0.00000 0.00000 -0.00000 -0.00000 2.63718 R25 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R26 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R27 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R28 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.63234 0.00000 0.00000 -0.00000 -0.00000 2.63233 R31 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R32 2.59426 0.00000 0.00000 0.00001 0.00001 2.59427 R33 2.78578 0.00000 0.00000 0.00003 0.00003 2.78581 R34 2.61685 -0.00000 0.00000 -0.00000 -0.00000 2.61685 R35 2.04418 0.00000 0.00000 -0.00000 -0.00000 2.04418 R36 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R37 2.04514 -0.00000 0.00000 -0.00000 -0.00000 2.04514 R38 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R39 2.03726 -0.00000 0.00000 0.00001 0.00001 2.03728 R40 2.65609 -0.00000 0.00000 -0.00001 -0.00001 2.65608 R41 2.65423 0.00000 0.00000 0.00001 0.00001 2.65424 R42 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R43 2.61840 0.00000 0.00000 0.00002 0.00002 2.61842 R44 2.04588 -0.00000 0.00000 -0.00001 -0.00001 2.04587 R45 2.62156 -0.00000 0.00000 -0.00001 -0.00001 2.62155 R46 2.04363 0.00000 0.00000 -0.00001 -0.00001 2.04362 R47 2.65384 -0.00000 0.00000 -0.00002 -0.00002 2.65382 R48 2.04608 -0.00000 0.00000 -0.00000 -0.00000 2.04608 R49 2.65056 0.00000 0.00000 0.00000 0.00000 2.65056 R50 2.04631 -0.00000 0.00000 -0.00000 -0.00000 2.04631 R51 2.69899 0.00000 0.00000 0.00001 0.00001 2.69900 A1 1.55862 0.00000 0.00000 0.00001 0.00001 1.55863 A2 1.88955 0.00000 0.00000 -0.00000 -0.00000 1.88955 A3 2.10541 -0.00000 0.00000 0.00002 0.00002 2.10543 A4 1.90555 0.00000 0.00000 0.00001 0.00001 1.90556 A5 2.27222 0.00000 0.00000 -0.00003 -0.00003 2.27220 A6 1.96612 0.00000 0.00000 -0.00001 -0.00001 1.96611 A7 1.79766 0.00000 0.00000 -0.00000 -0.00000 1.79765 A8 1.79845 0.00000 0.00000 -0.00000 -0.00000 1.79845 A9 1.87098 0.00000 0.00000 0.00000 0.00000 1.87098 A10 1.90247 -0.00000 0.00000 0.00001 0.00001 1.90248 A11 1.92555 0.00000 0.00000 -0.00000 -0.00000 1.92554 A12 1.92192 0.00000 0.00000 -0.00001 -0.00001 1.92190 A13 1.90803 -0.00000 0.00000 0.00001 0.00001 1.90804 A14 1.93390 -0.00000 0.00000 -0.00000 -0.00000 1.93389 A15 1.94924 -0.00000 0.00000 0.00001 0.00001 1.94925 A16 1.98205 0.00000 0.00000 0.00003 0.00003 1.98208 A17 1.85353 -0.00000 0.00000 -0.00000 -0.00000 1.85353 A18 1.92216 -0.00000 0.00000 -0.00004 -0.00004 1.92212 A19 1.88859 0.00000 0.00000 0.00000 0.00000 1.88859 A20 1.86263 -0.00000 0.00000 0.00000 0.00000 1.86263 A21 1.96116 0.00000 0.00000 0.00000 0.00000 1.96116 A22 1.88659 -0.00000 0.00000 0.00000 0.00000 1.88659 A23 1.87184 -0.00000 0.00000 -0.00002 -0.00002 1.87182 A24 1.89630 0.00000 0.00000 0.00001 0.00001 1.89631 A25 1.94473 -0.00000 0.00000 -0.00000 -0.00000 1.94473 A26 1.90165 0.00000 0.00000 0.00001 0.00001 1.90166 A27 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A28 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A29 2.02253 -0.00000 0.00000 -0.00000 -0.00000 2.02253 A30 1.93330 -0.00000 0.00000 0.00000 0.00000 1.93330 A31 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A32 1.91412 -0.00000 0.00000 0.00000 0.00000 1.91412 A33 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A34 1.89521 0.00000 0.00000 -0.00000 -0.00000 1.89521 A35 1.88817 0.00000 0.00000 0.00000 0.00000 1.88817 A36 1.97689 -0.00000 0.00000 0.00000 0.00000 1.97689 A37 2.10117 -0.00000 0.00000 0.00001 0.00001 2.10118 A38 2.20451 0.00000 0.00000 -0.00001 -0.00001 2.20450 A39 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A40 2.03260 -0.00000 0.00000 0.00000 0.00000 2.03260 A41 2.16564 0.00000 0.00000 0.00000 0.00000 2.16564 A42 2.13595 0.00000 0.00000 -0.00000 -0.00000 2.13595 A43 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 A44 2.08331 0.00000 0.00000 -0.00000 -0.00000 2.08331 A45 1.99598 -0.00000 0.00000 0.00001 0.00001 1.99599 A46 2.08217 -0.00000 0.00000 0.00002 0.00002 2.08219 A47 2.20502 0.00000 0.00000 -0.00004 -0.00004 2.20498 A48 2.04301 0.00000 0.00000 -0.00000 -0.00000 2.04301 A49 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A50 2.12702 -0.00000 0.00000 -0.00000 -0.00000 2.12702 A51 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A52 2.11889 0.00000 0.00000 -0.00000 -0.00000 2.11888 A53 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14709 0.00000 0.00000 -0.00001 -0.00001 2.14708 A56 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A57 1.92709 -0.00000 0.00000 -0.00001 -0.00001 1.92707 A58 2.10146 0.00000 0.00000 0.00002 0.00002 2.10148 A59 2.25461 -0.00000 0.00000 -0.00002 -0.00002 2.25459 A60 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A63 2.12205 0.00000 0.00000 0.00001 0.00001 2.12206 A64 2.09371 -0.00000 0.00000 0.00001 0.00001 2.09372 A65 2.06742 -0.00000 0.00000 -0.00002 -0.00002 2.06741 A66 1.99688 -0.00000 0.00000 -0.00000 -0.00000 1.99688 A67 2.12691 0.00000 0.00000 0.00000 0.00000 2.12691 A68 2.15939 0.00000 0.00000 -0.00000 -0.00000 2.15939 A69 2.11254 0.00000 0.00000 0.00000 0.00000 2.11254 A70 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A71 2.06890 -0.00000 0.00000 -0.00001 -0.00001 2.06888 A72 2.11191 0.00000 0.00000 0.00001 0.00001 2.11192 A73 2.07845 -0.00000 0.00000 0.00004 0.00004 2.07849 A74 2.09282 -0.00000 0.00000 -0.00006 -0.00006 2.09277 A75 2.09300 0.00000 0.00000 0.00000 0.00000 2.09301 A76 2.09715 -0.00000 0.00000 0.00000 0.00000 2.09715 A77 2.09303 -0.00000 0.00000 -0.00001 -0.00001 2.09303 A78 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A79 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A80 2.09262 -0.00000 0.00000 0.00001 0.00001 2.09262 A81 2.08812 -0.00000 0.00000 -0.00000 -0.00000 2.08811 A82 2.09670 -0.00000 0.00000 -0.00001 -0.00001 2.09669 A83 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A84 3.14104 0.00000 0.00000 0.00000 0.00000 3.14105 A85 3.14160 -0.00000 0.00000 0.00005 0.00005 3.14165 D1 0.00986 -0.00000 0.00000 0.00010 0.00010 0.00996 D2 3.11615 -0.00000 0.00000 0.00014 0.00014 3.11629 D3 -0.00467 -0.00000 0.00000 0.00008 0.00008 -0.00459 D4 -3.13861 0.00000 0.00000 0.00138 0.00138 -3.13723 D5 -2.77210 0.00000 0.00000 -0.00008 -0.00008 -2.77217 D6 -0.69218 0.00000 0.00000 -0.00009 -0.00009 -0.69227 D7 1.43505 0.00000 0.00000 -0.00009 -0.00009 1.43496 D8 3.14083 0.00000 0.00000 0.00002 0.00002 3.14086 D9 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D10 -1.00844 -0.00000 0.00000 0.00002 0.00002 -1.00842 D11 1.08392 -0.00000 0.00000 0.00003 0.00003 1.08395 D12 3.13191 -0.00000 0.00000 0.00004 0.00004 3.13195 D13 2.13596 0.00000 0.00000 0.00005 0.00005 2.13601 D14 -2.05487 0.00000 0.00000 0.00006 0.00006 -2.05481 D15 -0.00688 0.00000 0.00000 0.00007 0.00007 -0.00681 D16 -0.00062 0.00000 0.00000 0.00001 0.00001 -0.00061 D17 -3.13701 -0.00000 0.00000 0.00000 0.00000 -3.13701 D18 3.13842 -0.00000 0.00000 -0.00002 -0.00002 3.13840 D19 0.00203 -0.00000 0.00000 -0.00002 -0.00002 0.00200 D20 -0.01218 0.00000 0.00000 -0.00026 -0.00026 -0.01244 D21 -3.11598 0.00000 0.00000 -0.00030 -0.00030 -3.11627 D22 0.00863 -0.00000 0.00000 0.00033 0.00033 0.00896 D23 -3.13818 -0.00000 0.00000 -0.00048 -0.00048 -3.13867 D24 0.00580 -0.00000 0.00000 -0.00001 -0.00001 0.00579 D25 -3.13916 0.00000 0.00000 0.00000 0.00000 -3.13916 D26 0.00388 -0.00000 0.00000 -0.00001 -0.00001 0.00387 D27 3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D28 -0.00619 0.00000 0.00000 0.00001 0.00001 -0.00618 D29 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D30 -0.91682 0.00000 0.00000 -0.00018 -0.00018 -0.91700 D31 1.26962 -0.00000 0.00000 -0.00021 -0.00021 1.26942 D32 -2.97201 0.00000 0.00000 -0.00019 -0.00019 -2.97220 D33 -2.98417 0.00000 0.00000 -0.00019 -0.00019 -2.98436 D34 -0.79773 -0.00000 0.00000 -0.00021 -0.00021 -0.79794 D35 1.24382 0.00000 0.00000 -0.00019 -0.00019 1.24363 D36 1.17049 0.00000 0.00000 -0.00018 -0.00018 1.17031 D37 -2.92625 -0.00000 0.00000 -0.00020 -0.00020 -2.92646 D38 -0.88471 0.00000 0.00000 -0.00019 -0.00019 -0.88489 D39 1.14420 -0.00000 0.00000 0.00010 0.00010 1.14430 D40 -0.94251 -0.00000 0.00000 0.00010 0.00010 -0.94241 D41 -3.03776 -0.00000 0.00000 0.00008 0.00008 -3.03769 D42 -3.09108 0.00000 0.00000 0.00010 0.00010 -3.09098 D43 1.10539 0.00000 0.00000 0.00010 0.00010 1.10549 D44 -0.98986 0.00000 0.00000 0.00008 0.00008 -0.98978 D45 -0.97797 -0.00000 0.00000 0.00010 0.00010 -0.97786 D46 -3.06468 -0.00000 0.00000 0.00010 0.00010 -3.06458 D47 1.12326 0.00000 0.00000 0.00008 0.00008 1.12334 D48 -3.10198 0.00000 0.00000 -0.00004 -0.00004 -3.10202 D49 0.04993 0.00000 0.00000 -0.00004 -0.00004 0.04989 D50 1.12787 -0.00000 0.00000 -0.00005 -0.00005 1.12782 D51 -2.00340 0.00000 0.00000 -0.00005 -0.00005 -2.00345 D52 -0.99343 -0.00000 0.00000 -0.00004 -0.00004 -0.99347 D53 2.15848 0.00000 0.00000 -0.00004 -0.00004 2.15844 D54 1.12846 0.00000 0.00000 -0.00004 -0.00004 1.12842 D55 -0.98062 0.00000 0.00000 -0.00004 -0.00004 -0.98065 D56 -3.06308 0.00000 0.00000 -0.00004 -0.00004 -3.06312 D57 -1.09078 -0.00000 0.00000 -0.00005 -0.00005 -1.09083 D58 3.08333 -0.00000 0.00000 -0.00005 -0.00005 3.08328 D59 1.00086 -0.00000 0.00000 -0.00005 -0.00005 1.00081 D60 -3.12070 0.00000 0.00000 -0.00004 -0.00004 -3.12073 D61 1.05341 0.00000 0.00000 -0.00003 -0.00003 1.05338 D62 -1.02905 0.00000 0.00000 -0.00004 -0.00004 -1.02909 D63 1.92017 0.00000 0.00000 -0.00022 -0.00022 1.91996 D64 -1.26167 0.00000 0.00000 -0.00018 -0.00018 -1.26185 D65 -2.16217 0.00000 0.00000 -0.00022 -0.00022 -2.16238 D66 0.93918 0.00000 0.00000 -0.00018 -0.00018 0.93900 D67 -0.11606 -0.00000 0.00000 -0.00023 -0.00023 -0.11629 D68 2.98528 -0.00000 0.00000 -0.00019 -0.00019 2.98509 D69 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D70 -3.13497 0.00000 0.00000 0.00002 0.00002 -3.13496 D71 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13909 D72 -0.00323 0.00000 0.00000 0.00002 0.00002 -0.00321 D73 3.13504 -0.00000 0.00000 -0.00001 -0.00001 3.13503 D74 0.00260 -0.00000 0.00000 -0.00001 -0.00001 0.00259 D75 0.00304 -0.00000 0.00000 -0.00001 -0.00001 0.00303 D76 -3.12940 0.00000 0.00000 -0.00001 -0.00001 -3.12941 D77 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D78 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D79 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00148 D80 -3.13952 -0.00000 0.00000 -0.00002 -0.00002 -3.13954 D81 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D82 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D83 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D84 -0.00815 -0.00000 0.00000 -0.00000 -0.00000 -0.00815 D85 -0.00095 0.00000 0.00000 -0.00025 -0.00025 -0.00119 D86 3.13213 -0.00000 0.00000 -0.00169 -0.00169 3.13044 D87 -3.13689 0.00000 0.00000 0.00063 0.00063 -3.13626 D88 -0.00381 -0.00000 0.00000 -0.00081 -0.00081 -0.00463 D89 3.11580 -0.00000 0.00000 -0.01275 -0.01275 3.10305 D90 -0.02602 -0.00000 0.00000 -0.01290 -0.01290 -0.03892 D91 -0.03170 -0.00000 0.00000 -0.01367 -0.01367 -0.04536 D92 3.10967 -0.00000 0.00000 -0.01382 -0.01382 3.09585 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D95 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D96 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.14132 0.00000 0.00000 0.00001 0.00001 3.14133 D98 -0.00073 0.00000 0.00000 0.00001 0.00001 -0.00072 D99 -0.00255 0.00000 0.00000 0.00001 0.00001 -0.00254 D100 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D101 3.13894 0.00000 0.00000 -0.00078 -0.00078 3.13816 D102 -0.00406 -0.00000 0.00000 -0.00167 -0.00167 -0.00573 D103 -0.00244 -0.00000 0.00000 -0.00063 -0.00063 -0.00306 D104 3.13775 -0.00000 0.00000 -0.00151 -0.00151 3.13624 D105 -3.13886 -0.00000 0.00000 0.00072 0.00072 -3.13814 D106 0.00205 -0.00000 0.00000 0.00053 0.00053 0.00258 D107 0.00252 0.00000 0.00000 0.00057 0.00057 0.00309 D108 -3.13976 0.00000 0.00000 0.00038 0.00038 -3.13938 D109 0.00084 0.00000 0.00000 0.00027 0.00027 0.00110 D110 3.14157 -0.00000 0.00000 -0.00017 -0.00017 3.14140 D111 -3.13938 0.00000 0.00000 0.00114 0.00114 -3.13824 D112 0.00135 0.00000 0.00000 0.00071 0.00071 0.00206 D113 -0.00099 -0.00000 0.00000 -0.00016 -0.00016 -0.00115 D114 3.14070 0.00000 0.00000 -0.00026 -0.00026 3.14044 D115 3.14128 0.00000 0.00000 0.00003 0.00003 3.14132 D116 -0.00020 0.00000 0.00000 -0.00007 -0.00007 -0.00027 D117 0.00074 0.00000 0.00000 0.00016 0.00016 0.00090 D118 3.14119 0.00000 0.00000 0.00001 0.00001 3.14121 D119 -3.14000 0.00000 0.00000 0.00059 0.00059 -3.13940 D120 0.00046 0.00000 0.00000 0.00045 0.00045 0.00090 D121 -0.00066 -0.00000 0.00000 -0.00021 -0.00021 -0.00087 D122 -3.14111 -0.00000 0.00000 -0.00007 -0.00007 -3.14118 D123 3.14083 -0.00000 0.00000 -0.00011 -0.00011 3.14072 D124 0.00037 -0.00000 0.00000 0.00004 0.00004 0.00041 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.050811 0.001800 NO RMS Displacement 0.007638 0.001200 NO Predicted change in Energy=-1.031025D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.763 -DE/DX = 0.0 ! ! R2 R(1,22) 1.722 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3653 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3562 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4183 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,7) 1.361 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4595 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3457 -DE/DX = 0.0 ! ! R10 R(6,15) 1.297 -DE/DX = 0.0 ! ! R11 R(6,18) 1.383 -DE/DX = 0.0 ! ! R12 R(7,25) 1.324 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3258 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3579 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5726 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5122 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0913 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0903 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0877 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3955 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0891 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.393 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0813 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3848 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3838 -DE/DX = 0.0 ! ! 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) 1.4055 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4046 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0826 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3873 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4044 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4026 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4282 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3024 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2632 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.631 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.18 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1888 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6506 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.9981 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0434 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1993 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0035 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3256 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1176 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3218 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8042 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.6832 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5632 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1996 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1316 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.208 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7206 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.366 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0937 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2487 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6503 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4248 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9564 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2844 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8305 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8827 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.77 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7287 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6707 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8322 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5877 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1841 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2676 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3882 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3091 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4587 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4595 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0818 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.381 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2521 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3648 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3614 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2996 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3383 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0561 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0746 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8693 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.274 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4032 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3227 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3646 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0193 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6154 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4139 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4049 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1794 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3582 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3176 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3243 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5847 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9608 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4545 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.4127 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8628 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7242 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0394 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4216 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.539 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0036 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0865 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.9099 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9203 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1578 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.922 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9419 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1598 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8983 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6402 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1319 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2278 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9686 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0002 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5651 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5423 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2676 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.8291 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.8295 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.6592 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 82.2222 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9565 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1735 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.7794 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.1039 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4449 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.3813 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.7354 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.3943 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0353 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7375 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.8183 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.1161 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.6977 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.5323 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.4943 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8047 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3322 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8607 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2223 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9112 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3547 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8423 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.5297 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.7441 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.2838 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.9803 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.7064 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.2656 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0642 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.662 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.6899 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.5577 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.0018 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.0509 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.106 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.3344 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.7147 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0334 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.593 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.3579 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7305 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8608 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.6221 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.7866 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.9195 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6718 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6559 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1852 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5017 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.4972 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.6617 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.3452 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8028 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3561 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9604 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0178 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.2883 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.883 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8108 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.6498 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.044 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4206 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6207 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8562 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1851 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6246 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.149 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.174 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3015 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9545 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0786 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0857 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8812 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0685 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9366 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4014 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4667 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0543 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4578 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.7306 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2185 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 178.522 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -1.4907 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -1.8161 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 178.1712 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9919 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.034 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0252 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9993 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9846 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0416 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1459 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.828 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8479 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.2325 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.1396 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.78 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8436 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1174 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1441 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8949 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0479 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) 179.9986 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.8732 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0775 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.057 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9491 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9824 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0115 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0423 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9771 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9086 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0262 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0378 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9725 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9561 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0214 -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 0.327858D+01 0.833331D+01 0.277969D+02 x -0.205372D+01 -0.522003D+01 -0.174121D+02 y -0.141793D+01 -0.360401D+01 -0.120217D+02 z 0.212622D+01 0.540430D+01 0.180268D+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 0.419299D+03 0.621338D+02 0.691331D+02 aniso 0.253163D+03 0.375149D+02 0.417410D+02 xx 0.547036D+03 0.810623D+02 0.901940D+02 yx 0.464746D+02 0.688682D+01 0.766262D+01 yy 0.301835D+03 0.447274D+02 0.497659D+02 zx -0.427470D+02 -0.633446D+01 -0.704803D+01 zy -0.476101D+02 -0.705509D+01 -0.784984D+01 zz 0.409027D+03 0.606116D+02 0.674395D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.61817596 -1.06677812 3.63643652 9 -2.72605855 0.59485355 7.31798003 9 -11.45521457 -0.93141649 7.61699435 8 -2.96804757 -0.25192260 -0.76228607 7 -2.85345501 4.73891113 1.74033910 7 2.80729722 -2.01153363 -0.76651732 7 -3.93764646 4.98431841 -0.57902657 7 -5.18455934 8.15766421 1.97582313 7 10.35643036 -2.52072500 -13.04273732 6 -2.41581733 0.02830575 1.84548212 6 -0.54044670 -2.15481064 2.58612705 6 -1.14654455 2.64043815 2.27873140 6 -4.85378782 -0.21457717 3.42943288 6 -1.55916610 -4.76141776 1.79422167 6 2.10451662 -1.78243208 1.57027851 6 -4.91015891 0.06457609 6.05119915 6 -7.16958702 -0.76189287 2.27694498 6 5.36932104 -1.60994158 -1.09102678 6 -7.07563069 -0.16075214 7.50396292 6 -9.40306877 -1.00883638 3.64799067 6 -3.62499921 6.65022574 3.22968033 6 6.65429020 -1.07447912 1.09811374 6 -9.30421665 -0.70022702 6.24289236 6 6.46536116 -1.79423564 -3.64549916 6 -5.32119621 7.05488120 -0.33724054 6 9.04589307 -1.34686999 -4.08767271 6 4.92062210 -2.43061517 -5.70795735 6 10.05479421 -1.53179299 -6.49680737 6 5.91019388 -2.62134392 -8.12806517 6 8.48965934 -2.17333208 -8.54171424 6 9.52043060 -2.36541741 -11.02871788 1 -0.39684303 -2.11681487 4.64308379 1 0.47900929 2.79947990 1.02291681 1 -0.51232254 2.85389426 4.22212163 1 -1.69654545 -4.89963836 -0.25466125 1 -3.42353683 -5.09530874 2.61051113 1 -0.28662066 -6.23889448 2.46928861 1 -3.57045304 1.36650946 -1.40178120 1 -7.20523116 -1.01455473 0.24964875 1 -7.01432698 0.07771060 9.53325780 1 -11.17807050 -1.43472013 2.72570870 1 -3.01258449 6.86994787 5.16197587 1 8.63949160 -0.70462919 1.36760993 1 -6.44808395 7.78225381 -1.87366706 1 10.29001322 -0.84574903 -2.54279050 1 2.93156278 -2.77571878 -5.39022486 1 12.04667815 -1.18138505 -6.80674293 1 4.69587784 -3.11522378 -9.69934482 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.327858D+01 0.833331D+01 0.277969D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.327858D+01 0.833331D+01 0.277969D+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 0.419299D+03 0.621338D+02 0.691331D+02 aniso 0.253163D+03 0.375149D+02 0.417410D+02 xx 0.443618D+03 0.657374D+02 0.731427D+02 yx -0.175712D+01 -0.260379D+00 -0.289710D+00 yy 0.284532D+03 0.421633D+02 0.469130D+02 zx -0.704004D+02 -0.104323D+02 -0.116075D+02 zy 0.304681D+02 0.451491D+01 0.502351D+01 zz 0.529748D+03 0.785006D+02 0.873437D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\24-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.7495128435,-1. 7343060664,2.5346433171\F,-3.5766946753,-1.1586589258,1.743896742\F,-7 .0628659618,-1.1840129009,-1.3963245985\O,-0.9221902653,0.3143787642,- 1.3031036561\N,-2.139567364,2.0730469319,0.7359354924\N,1.5609745775,- 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